.Version 9.11.2 of ABINIT .(MPI version, prepared for a x86_64_linux_gnu9.3 computer) .Copyright (C) 1998-2024 ABINIT group . ABINIT comes with ABSOLUTELY NO WARRANTY. It is free software, and you are welcome to redistribute it under certain conditions (GNU General Public License, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt). ABINIT is a project of the Universite Catholique de Louvain, Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt . Please read https://docs.abinit.org/theory/acknowledgments for suggested acknowledgments of the ABINIT effort. For more information, see https://www.abinit.org . .Starting date : Sat 15 Jul 2023. - ( at 11h58 ) - input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/TestBot_MPI1/v1_t60/t60.abi - output file -> t60.abo - root for input files -> t60i - root for output files -> t60o DATASET 1 : space group Pm m m (# 47); Bravais oP (primitive ortho.) ================================================================================ Values of the parameters that define the memory need for DATASET 1. intxc = 0 ionmov = 2 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 16 mpssoang = 1 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1 occopt = 0 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 122 nfft = 2304 nkpt = 1 ================================================================================ P This job should need less than 1.093 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.020 Mbytes. ================================================================================ DATASET 2 : space group Pm m m (# 47); Bravais oP (primitive ortho.) ================================================================================ Values of the parameters that define the memory need for DATASET 2. intxc = 0 ionmov = 2 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 18 mpssoang = 1 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1 occopt = 0 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 186 nfft = 4050 nkpt = 1 ================================================================================ P This job should need less than 1.619 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.005 Mbytes ; DEN or POT disk file : 0.033 Mbytes. ================================================================================ DATASET 3 : space group Pm m m (# 47); Bravais oP (primitive ortho.) ================================================================================ Values of the parameters that define the memory need for DATASET 3. intxc = 0 ionmov = 2 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 20 mpssoang = 1 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1 occopt = 0 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 264 nfft = 5120 nkpt = 1 ================================================================================ P This job should need less than 1.961 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.041 Mbytes. ================================================================================ DATASET 4 : space group Pm m m (# 47); Bravais oP (primitive ortho.) ================================================================================ Values of the parameters that define the memory need for DATASET 4. intxc = 0 ionmov = 2 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 24 mpssoang = 1 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1 occopt = 0 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 349 nfft = 6144 nkpt = 1 ================================================================================ P This job should need less than 2.281 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.007 Mbytes ; DEN or POT disk file : 0.049 Mbytes. ================================================================================ DATASET 5 : space group Pm m m (# 47); Bravais oP (primitive ortho.) ================================================================================ Values of the parameters that define the memory need for DATASET 5. intxc = 0 ionmov = 2 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 24 mpssoang = 1 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1 occopt = 0 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 437 nfft = 7776 nkpt = 1 ================================================================================ P This job should need less than 2.784 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.009 Mbytes ; DEN or POT disk file : 0.061 Mbytes. ================================================================================ DATASET 6 : space group Pm m m (# 47); Bravais oP (primitive ortho.) ================================================================================ Values of the parameters that define the memory need for DATASET 6. intxc = 0 ionmov = 2 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 27 mpssoang = 1 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1 occopt = 0 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 539 nfft = 10800 nkpt = 1 ================================================================================ P This job should need less than 3.693 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.010 Mbytes ; DEN or POT disk file : 0.084 Mbytes. ================================================================================ DATASET 7 : space group Pm m m (# 47); Bravais oP (primitive ortho.) ================================================================================ Values of the parameters that define the memory need for DATASET 7. intxc = 0 ionmov = 2 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 30 mpssoang = 1 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1 occopt = 0 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 753 nfft = 17280 nkpt = 1 ================================================================================ P This job should need less than 5.678 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.134 Mbytes. ================================================================================ DATASET 8 : space group Pm m m (# 47); Bravais oP (primitive ortho.) ================================================================================ Values of the parameters that define the memory need for DATASET 8. intxc = 0 ionmov = 2 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 32 mpssoang = 1 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1 occopt = 0 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 984 nfft = 18432 nkpt = 1 ================================================================================ P This job should need less than 6.058 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.017 Mbytes ; DEN or POT disk file : 0.143 Mbytes. ================================================================================ DATASET 9 : space group Pm m m (# 47); Bravais oP (primitive ortho.) ================================================================================ Values of the parameters that define the memory need for DATASET 9. intxc = 0 ionmov = 2 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 36 mpssoang = 1 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1 occopt = 0 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 1242 nfft = 20736 nkpt = 1 ================================================================================ P This job should need less than 6.786 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.021 Mbytes ; DEN or POT disk file : 0.160 Mbytes. ================================================================================ DATASET 10 : space group Pm m m (# 47); Bravais oP (primitive ortho.) ================================================================================ Values of the parameters that define the memory need for DATASET 10. intxc = 0 ionmov = 2 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 36 mpssoang = 1 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1 occopt = 0 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 1510 nfft = 26244 nkpt = 1 ================================================================================ P This job should need less than 8.444 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.025 Mbytes ; DEN or POT disk file : 0.202 Mbytes. ================================================================================ -------------------------------------------------------------------------------- ------------- Echo of variables that govern the present computation ------------ -------------------------------------------------------------------------------- - - outvars: echo of selected default values - iomode0 = 0 , fftalg0 =312 , wfoptalg0 = 0 - - outvars: echo of global parameters not present in the input file - max_nthreads = 0 - -outvars: echo values of preprocessed input variables -------- acell 7.0000000000E+00 5.0000000000E+00 5.0000000000E+00 Bohr amu 1.00794000E+00 densfor_pred 1 diemac 1.00000000E+00 diemix 5.00000000E-01 ecut1 6.00000000E+00 Hartree ecut2 8.00000000E+00 Hartree ecut3 1.00000000E+01 Hartree ecut4 1.20000000E+01 Hartree ecut5 1.40000000E+01 Hartree ecut6 1.60000000E+01 Hartree ecut7 2.00000000E+01 Hartree ecut8 2.40000000E+01 Hartree ecut9 2.80000000E+01 Hartree ecut10 3.20000000E+01 Hartree - fftalg 312 getxred -1 ionmov 2 jdtset 1 2 3 4 5 6 7 8 9 10 kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01 kptopt 0 P mkmem 1 natom 2 nband 1 ndtset 10 ngfft1 16 12 12 ngfft2 18 15 15 ngfft3 20 16 16 ngfft4 24 16 16 ngfft5 24 18 18 ngfft6 27 20 20 ngfft7 30 24 24 ngfft8 32 24 24 ngfft9 36 24 24 ngfft10 36 27 27 nkpt 1 nline 3 nstep 7 nsym 8 ntime 5 ntypat 1 occ 2.000000 occopt 0 optforces 1 spgroup 47 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 toldff 5.00000000E-06 typat 1 1 xangst -3.8500000000E-01 0.0000000000E+00 0.0000000000E+00 3.8500000000E-01 0.0000000000E+00 0.0000000000E+00 xcart -7.2754456116E-01 0.0000000000E+00 0.0000000000E+00 7.2754456116E-01 0.0000000000E+00 0.0000000000E+00 xred -1.0393493731E-01 0.0000000000E+00 0.0000000000E+00 1.0393493731E-01 0.0000000000E+00 0.0000000000E+00 znucl 1.00000 ================================================================================ chkinp: Checking input parameters for consistency, jdtset= 1. chkinp: Checking input parameters for consistency, jdtset= 2. chkinp: Checking input parameters for consistency, jdtset= 3. chkinp: Checking input parameters for consistency, jdtset= 4. chkinp: Checking input parameters for consistency, jdtset= 5. chkinp: Checking input parameters for consistency, jdtset= 6. chkinp: Checking input parameters for consistency, jdtset= 7. chkinp: Checking input parameters for consistency, jdtset= 8. chkinp: Checking input parameters for consistency, jdtset= 9. chkinp: Checking input parameters for consistency, jdtset= 10. ================================================================================ == DATASET 1 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 1, } dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 122, } cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 0.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 2, optcell: 0, iscf: 7, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000 R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000 R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000 Unit cell volume ucvol= 1.7500000E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 12 12 ecut(hartree)= 6.000 => boxcut(ratio)= 2.07291 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/1h.pspnc - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/1h.pspnc - Troullier-Martins psp for element H Thu Oct 27 17:28:54 EDT 1994 - 1.00000 1.00000 940714 znucl, zion, pspdat 1 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 7.740 11.990 0 1.5855604 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg Note: local psp for atom with Z= 1.0 pspatm : epsatm= 0.04198703 --- l ekb(1:nproj) --> pspatm: atomic psp has been read and splines computed 1.67948119E-01 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 122.000 122.000 ================================================================================ === [ionmov= 2] Broyden-Fletcher-Goldfard-Shanno method (forces) ================================================================================ --- Iteration: (1/5) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 1, itime: 1, icycle: 1, } solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, } tolerances: {toldff: 5.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1178531344217 -1.118E+00 7.129E-06 2.648E+00 2.148E-02 2.148E-02 ETOT 2 -1.1195100435983 -1.657E-03 2.487E-09 5.602E-01 8.683E-03 1.280E-02 ETOT 3 -1.1197923377484 -2.823E-04 1.335E-06 6.459E-03 6.431E-03 6.364E-03 ETOT 4 -1.1198030034282 -1.067E-05 4.709E-08 7.271E-05 1.247E-03 7.612E-03 ETOT 5 -1.1198031960785 -1.927E-07 8.254E-10 3.163E-06 1.691E-04 7.443E-03 ETOT 6 -1.1198032021471 -6.069E-09 2.004E-11 1.983E-09 2.822E-05 7.471E-03 ETOT 7 -1.1198032021478 -7.452E-13 6.592E-15 8.358E-11 2.132E-07 7.471E-03 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.90035845E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.17083816E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.17083816E-04 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 1, itime: 1, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 7.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 5.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 5.0000000, ] lattice_lengths: [ 7.00000, 5.00000, 5.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.7500000E+02 convergence: {deltae: -7.452E-13, res2: 8.358E-11, residm: 6.592E-15, diffor: 2.132E-07, } etotal : -1.11980320E+00 entropy : 0.00000000E+00 fermie : -3.20754884E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.90035845E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 4.17083816E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 4.17083816E-04, ] pressure_GPa: -1.0044E+01 xred : - [ -1.0393E-01, 0.0000E+00, 0.0000E+00, H] - [ 1.0393E-01, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ 7.47112624E-03, -0.00000000E+00, -0.00000000E+00, ] - [ -7.47112624E-03, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 7.47112624E-03, max: 7.47112624E-03, mean: 7.47112624E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.41026293 2 2.00000 1.41026293 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -7.27544561160973E-01 0.00000000000000E+00 0.00000000000000E+00 7.27544561160973E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -1.03934937308710E-01 0.00000000000000E+00 0.00000000000000E+00 1.03934937308710E-01 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.47113E-03 4.31346E-03 (free atoms) 7.47112624234992E-03 -0.00000000000000E+00 -0.00000000000000E+00 -7.47112624234992E-03 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) -5.22978836964495E-02 -0.00000000000000E+00 -0.00000000000000E+00 5.22978836964495E-02 0.00000000000000E+00 0.00000000000000E+00 Total energy (etotal) [Ha]= -1.11980320214785E+00 --- Iteration: (2/5) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 1, itime: 2, icycle: 1, } solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, } tolerances: {toldff: 5.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1198741954121 -1.120E+00 2.187E-10 1.952E-03 4.141E-03 3.330E-03 ETOT 2 -1.1198781273792 -3.932E-06 6.151E-12 2.449E-04 5.010E-04 2.829E-03 ETOT 3 -1.1198786368167 -5.094E-07 1.862E-09 5.247E-07 2.625E-04 2.567E-03 ETOT 4 -1.1198786374486 -6.319E-10 3.738E-12 2.290E-09 4.726E-06 2.571E-03 ETOT 5 -1.1198786374504 -1.780E-12 1.042E-14 1.021E-09 3.912E-07 2.571E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 3.912E-07 < toldff= 5.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.44562986E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.21849692E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.21849692E-04 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 1, itime: 2, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 7.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 5.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 5.0000000, ] lattice_lengths: [ 7.00000, 5.00000, 5.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.7500000E+02 convergence: {deltae: -1.780E-12, res2: 1.021E-09, residm: 1.042E-14, diffor: 3.912E-07, } etotal : -1.11987864E+00 entropy : 0.00000000E+00 fermie : -3.22358165E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.44562986E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 4.21849692E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 4.21849692E-04, ] pressure_GPa: -9.6919E+00 xred : - [ -1.0287E-01, 0.0000E+00, 0.0000E+00, H] - [ 1.0287E-01, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ 2.57108347E-03, -0.00000000E+00, -0.00000000E+00, ] - [ -2.57108347E-03, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 2.57108347E-03, max: 2.57108347E-03, mean: 2.57108347E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.41936203 2 2.00000 1.41936203 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -7.20073434918623E-01 0.00000000000000E+00 0.00000000000000E+00 7.20073434918623E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -1.02867633559803E-01 0.00000000000000E+00 0.00000000000000E+00 1.02867633559803E-01 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.57108E-03 1.48442E-03 (free atoms) 2.57108346830258E-03 -0.00000000000000E+00 -0.00000000000000E+00 -2.57108346830258E-03 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) -1.79975842781181E-02 -0.00000000000000E+00 -0.00000000000000E+00 1.79975842781181E-02 0.00000000000000E+00 0.00000000000000E+00 Total energy (etotal) [Ha]= -1.11987863745041E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-7.54353E-05 Relative =-6.73625E-05 --- Iteration: (3/5) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 1, itime: 3, icycle: 1, } solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, } tolerances: {toldff: 5.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1198870218160 -1.120E+00 5.807E-11 5.379E-04 2.306E-03 2.653E-04 ETOT 2 -1.1198881095835 -1.088E-06 1.657E-12 6.736E-05 2.641E-04 1.242E-06 ETOT 3 -1.1198882502332 -1.406E-07 5.126E-10 1.442E-07 1.379E-04 1.366E-04 ETOT 4 -1.1198882504031 -1.700E-10 1.002E-12 5.705E-10 2.403E-06 1.342E-04 ETOT 5 -1.1198882504035 -3.895E-13 2.491E-15 2.682E-10 1.850E-07 1.344E-04 At SCF step 5, forces are converged : for the second time, max diff in force= 1.850E-07 < toldff= 5.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.20056259E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.24432336E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.24432336E-04 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 1, itime: 3, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 7.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 5.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 5.0000000, ] lattice_lengths: [ 7.00000, 5.00000, 5.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.7500000E+02 convergence: {deltae: -3.895E-13, res2: 2.682E-10, residm: 2.491E-15, diffor: 1.850E-07, } etotal : -1.11988825E+00 entropy : 0.00000000E+00 fermie : -3.23207988E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.20056259E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 4.24432336E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 4.24432336E-04, ] pressure_GPa: -9.5022E+00 xred : - [ -1.0231E-01, 0.0000E+00, 0.0000E+00, H] - [ 1.0231E-01, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -1.34428098E-04, -0.00000000E+00, -0.00000000E+00, ] - [ 1.34428098E-04, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 1.34428098E-04, max: 1.34428098E-04, mean: 1.34428098E-04, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.42217264 2 2.00000 1.42217264 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -7.16153287675614E-01 0.00000000000000E+00 0.00000000000000E+00 7.16153287675614E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -1.02307612525088E-01 0.00000000000000E+00 0.00000000000000E+00 1.02307612525088E-01 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.34428E-04 7.76121E-05 (free atoms) -1.34428097905061E-04 -0.00000000000000E+00 -0.00000000000000E+00 1.34428097905061E-04 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) 9.40996685335424E-04 0.00000000000000E+00 0.00000000000000E+00 -9.40996685335424E-04 -0.00000000000000E+00 -0.00000000000000E+00 Total energy (etotal) [Ha]= -1.11988825040352E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-9.61295E-06 Relative =-8.58389E-06 --- Iteration: (4/5) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 1, itime: 4, icycle: 1, } solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, } tolerances: {toldff: 5.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1198882731213 -1.120E+00 1.431E-13 1.331E-06 1.167E-04 1.776E-05 ETOT 2 -1.1198882758208 -2.699E-09 4.107E-15 1.662E-07 1.318E-05 4.582E-06 ETOT 3 -1.1198882761690 -3.482E-10 1.267E-12 3.529E-10 6.858E-06 2.276E-06 ETOT 4 -1.1198882761694 -4.015E-13 2.438E-15 1.266E-12 1.147E-07 2.162E-06 ETOT 5 -1.1198882761694 8.882E-16 5.376E-18 6.289E-13 8.344E-09 2.170E-06 At SCF step 5, forces are converged : for the second time, max diff in force= 8.344E-09 < toldff= 5.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.21283617E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.24303991E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.24303991E-04 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 1, itime: 4, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 7.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 5.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 5.0000000, ] lattice_lengths: [ 7.00000, 5.00000, 5.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.7500000E+02 convergence: {deltae: 8.882E-16, res2: 6.289E-13, residm: 5.376E-18, diffor: 8.344E-09, } etotal : -1.11988828E+00 entropy : 0.00000000E+00 fermie : -3.23165450E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.21283617E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 4.24303991E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 4.24303991E-04, ] pressure_GPa: -9.5117E+00 xred : - [ -1.0234E-01, 0.0000E+00, 0.0000E+00, H] - [ 1.0234E-01, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ 2.16993007E-06, -0.00000000E+00, -0.00000000E+00, ] - [ -2.16993007E-06, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 2.16993007E-06, max: 2.16993007E-06, mean: 2.16993007E-06, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.42203284 2 2.00000 1.42203284 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -7.16348067082203E-01 0.00000000000000E+00 0.00000000000000E+00 7.16348067082203E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -1.02335438154600E-01 0.00000000000000E+00 0.00000000000000E+00 1.02335438154600E-01 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.16993E-06 1.25281E-06 (free atoms) 2.16993007323782E-06 -0.00000000000000E+00 -0.00000000000000E+00 -2.16993007323782E-06 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) -1.51895105126647E-05 -0.00000000000000E+00 -0.00000000000000E+00 1.51895105126647E-05 0.00000000000000E+00 0.00000000000000E+00 Total energy (etotal) [Ha]= -1.11988827616936E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-2.57658E-08 Relative =-2.30075E-08 At Broyd/MD step 4, gradients are converged : max grad (force/stress) = 2.1699E-06 < tolmxf= 5.0000E-05 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 53.757E-19; max= 53.757E-19 reduced coordinates (array xred) for 2 atoms -0.102335438155 0.000000000000 0.000000000000 0.102335438155 0.000000000000 0.000000000000 rms dE/dt= 8.7697E-06; max dE/dt= 1.5190E-05; dE/dt below (all hartree) 1 -0.000015189511 0.000000000000 0.000000000000 2 0.000015189511 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.37907507051740 0.00000000000000 0.00000000000000 2 0.37907507051740 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.00000216993007 -0.00000000000000 -0.00000000000000 2 -0.00000216993007 -0.00000000000000 -0.00000000000000 frms,max,avg= 1.2528097E-06 2.1699301E-06 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00011158228135 -0.00000000000000 -0.00000000000000 2 -0.00011158228135 -0.00000000000000 -0.00000000000000 frms,max,avg= 6.4422060E-05 1.1158228E-04 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.000000000000 5.000000000000 5.000000000000 bohr = 3.704240460130 2.645886042950 2.645886042950 angstroms prteigrs : about to open file t60o_DS1_EIG Fermi (or HOMO) energy (hartree) = -0.32317 Average Vxc (hartree)= -0.20588 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.32317 --- !EnergyTerms iteration_state : {dtset: 1, itime: 4, icycle: 1, } comment : Components of total free energy in Hartree kinetic : 9.59922921026480E-01 hartree : 3.95606156682370E-01 xc : -6.34079950171447E-01 Ewald energy : -2.72705385634934E-01 psp_core : 9.59703539458021E-04 local_psp : -1.56959172161128E+00 non_local_psp : 0.00000000000000E+00 total_energy : -1.11988827616936E+00 total_energy_eV : -3.04737097631580E+01 band_energy : -6.46330899056415E-01 ... rms coord change= 9.2347E-04 atom, delta coord (reduced): 1 0.001599499154 0.000000000000 0.000000000000 2 -0.001599499154 0.000000000000 0.000000000000 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.21283617E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.24303991E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.24303991E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -9.5117E+00 GPa] - sigma(1 1)= 3.56828659E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.24834523E+01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.24834523E+01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 2 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 2, } dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 186, } cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 0.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 2, optcell: 0, iscf: 7, paral_kgb: 0, } ... find_getdtset : getxred/=0, take data from output of dataset with index 1. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000 R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000 R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000 Unit cell volume ucvol= 1.7500000E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 15 15 ecut(hartree)= 8.000 => boxcut(ratio)= 2.01960 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/1h.pspnc - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/1h.pspnc - Troullier-Martins psp for element H Thu Oct 27 17:28:54 EDT 1994 - 1.00000 1.00000 940714 znucl, zion, pspdat 1 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 7.740 11.990 0 1.5855604 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg Note: local psp for atom with Z= 1.0 pspatm : epsatm= 0.04198703 --- l ekb(1:nproj) --> pspatm: atomic psp has been read and splines computed -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 186.000 186.000 ================================================================================ === [ionmov= 2] Broyden-Fletcher-Goldfard-Shanno method (forces) ================================================================================ --- Iteration: (1/5) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, itime: 1, icycle: 1, } solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, } tolerances: {toldff: 5.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1315811533891 -1.132E+00 6.561E-06 5.042E+00 2.617E-02 2.617E-02 ETOT 2 -1.1337232383086 -2.142E-03 3.879E-09 1.022E+00 1.026E-02 1.591E-02 ETOT 3 -1.1340664668160 -3.432E-04 2.058E-06 1.321E-02 7.199E-03 8.711E-03 ETOT 4 -1.1340786304357 -1.216E-05 7.731E-08 1.436E-04 1.343E-03 1.005E-02 ETOT 5 -1.1340788659751 -2.355E-07 1.309E-09 4.963E-06 1.808E-04 9.873E-03 ETOT 6 -1.1340788712424 -5.267E-09 1.620E-11 4.955E-08 2.215E-05 9.895E-03 ETOT 7 -1.1340788713167 -7.429E-11 3.594E-13 1.997E-10 3.619E-06 9.899E-03 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.89024406E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.64214109E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.64214109E-04 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 2, itime: 1, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 7.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 5.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 5.0000000, ] lattice_lengths: [ 7.00000, 5.00000, 5.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.7500000E+02 convergence: {deltae: -7.429E-11, res2: 1.997E-10, residm: 3.594E-13, diffor: 3.619E-06, } etotal : -1.13407887E+00 entropy : 0.00000000E+00 fermie : -3.26039460E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.89024406E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 2.64214109E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 2.64214109E-04, ] pressure_GPa: -7.0361E+00 xred : - [ -1.0234E-01, 0.0000E+00, 0.0000E+00, H] - [ 1.0234E-01, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ 9.89875790E-03, -0.00000000E+00, -0.00000000E+00, ] - [ -9.89875790E-03, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 9.89875790E-03, max: 9.89875790E-03, mean: 9.89875790E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.44072454 2 2.00000 1.44072454 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -7.16348067082203E-01 0.00000000000000E+00 0.00000000000000E+00 7.16348067082203E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -1.02335438154600E-01 0.00000000000000E+00 0.00000000000000E+00 1.02335438154600E-01 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.89876E-03 5.71505E-03 (free atoms) 9.89875789999657E-03 -0.00000000000000E+00 -0.00000000000000E+00 -9.89875789999657E-03 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) -6.92913052999760E-02 -0.00000000000000E+00 -0.00000000000000E+00 6.92913052999760E-02 0.00000000000000E+00 0.00000000000000E+00 Total energy (etotal) [Ha]= -1.13407887131672E+00 --- Iteration: (2/5) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, itime: 2, icycle: 1, } solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, } tolerances: {toldff: 5.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1342060124836 -1.134E+00 5.135E-10 6.519E-03 5.010E-03 4.889E-03 ETOT 2 -1.1342140527316 -8.040E-06 1.634E-11 7.849E-04 7.469E-04 4.142E-03 ETOT 3 -1.1342150530445 -1.000E-06 4.968E-09 1.520E-06 3.805E-04 3.762E-03 ETOT 4 -1.1342150542402 -1.196E-09 8.757E-12 8.341E-09 4.095E-06 3.766E-03 ETOT 5 -1.1342150542451 -4.946E-12 3.583E-14 2.861E-09 6.825E-07 3.765E-03 At SCF step 5, forces are converged : for the second time, max diff in force= 6.825E-07 < toldff= 5.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.32724948E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.66709989E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.66709989E-04 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 2, itime: 2, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 7.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 5.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 5.0000000, ] lattice_lengths: [ 7.00000, 5.00000, 5.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.7500000E+02 convergence: {deltae: -4.946E-12, res2: 2.861E-09, residm: 3.583E-14, diffor: 6.825E-07, } etotal : -1.13421505E+00 entropy : 0.00000000E+00 fermie : -3.28196915E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.32724948E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 2.66709989E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 2.66709989E-04, ] pressure_GPa: -6.5329E+00 xred : - [ -1.0092E-01, 0.0000E+00, 0.0000E+00, H] - [ 1.0092E-01, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ 3.76504994E-03, -0.00000000E+00, -0.00000000E+00, ] - [ -3.76504994E-03, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 3.76504994E-03, max: 3.76504994E-03, mean: 3.76504994E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.45236925 2 2.00000 1.45236925 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -7.06449309182206E-01 0.00000000000000E+00 0.00000000000000E+00 7.06449309182206E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -1.00921329883172E-01 0.00000000000000E+00 0.00000000000000E+00 1.00921329883172E-01 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.76505E-03 2.17375E-03 (free atoms) 3.76504994205061E-03 -0.00000000000000E+00 -0.00000000000000E+00 -3.76504994205061E-03 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) -2.63553495943542E-02 -0.00000000000000E+00 -0.00000000000000E+00 2.63553495943542E-02 0.00000000000000E+00 0.00000000000000E+00 Total energy (etotal) [Ha]= -1.13421505424515E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-1.36183E-04 Relative =-1.20075E-04 --- Iteration: (3/5) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, itime: 3, icycle: 1, } solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, } tolerances: {toldff: 5.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1342329600373 -1.134E+00 1.854E-10 2.468E-03 3.356E-03 4.088E-04 ETOT 2 -1.1342360259721 -3.066E-06 5.995E-12 2.961E-04 4.638E-04 5.507E-05 ETOT 3 -1.1342364061037 -3.801E-07 1.885E-09 5.695E-07 2.353E-04 2.904E-04 ETOT 4 -1.1342364065414 -4.376E-10 3.175E-12 2.764E-09 2.342E-06 2.881E-04 ETOT 5 -1.1342364065429 -1.509E-12 1.153E-14 1.018E-09 3.753E-07 2.884E-04 At SCF step 5, forces are converged : for the second time, max diff in force= 3.753E-07 < toldff= 5.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 9.66670832E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.68358756E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.68358756E-04 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 2, itime: 3, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 7.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 5.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 5.0000000, ] lattice_lengths: [ 7.00000, 5.00000, 5.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.7500000E+02 convergence: {deltae: -1.509E-12, res2: 1.018E-09, residm: 1.153E-14, diffor: 3.753E-07, } etotal : -1.13423641E+00 entropy : 0.00000000E+00 fermie : -3.29542111E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 9.66670832E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 2.68358756E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 2.68358756E-04, ] pressure_GPa: -6.2116E+00 xred : - [ -1.0005E-01, 0.0000E+00, 0.0000E+00, H] - [ 1.0005E-01, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -2.88425387E-04, -0.00000000E+00, -0.00000000E+00, ] - [ 2.88425387E-04, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 2.88425387E-04, max: 2.88425387E-04, mean: 2.88425387E-04, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.45658233 2 2.00000 1.45658233 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -7.00373161098000E-01 0.00000000000000E+00 0.00000000000000E+00 7.00373161098000E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -1.00053308728286E-01 0.00000000000000E+00 0.00000000000000E+00 1.00053308728286E-01 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.88425E-04 1.66522E-04 (free atoms) -2.88425387366632E-04 -0.00000000000000E+00 -0.00000000000000E+00 2.88425387366632E-04 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) 2.01897771156642E-03 0.00000000000000E+00 0.00000000000000E+00 -2.01897771156642E-03 -0.00000000000000E+00 -0.00000000000000E+00 Total energy (etotal) [Ha]= -1.13423640654287E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-2.13523E-05 Relative =-1.88254E-05 --- Iteration: (4/5) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 2, itime: 4, icycle: 1, } solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, } tolerances: {toldff: 5.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1342365104142 -1.134E+00 9.371E-13 1.254E-05 2.460E-04 4.244E-05 ETOT 2 -1.1342365260630 -1.565E-08 3.065E-14 1.499E-06 3.323E-05 9.212E-06 ETOT 3 -1.1342365279959 -1.933E-09 9.565E-12 2.836E-09 1.676E-05 7.552E-06 ETOT 4 -1.1342365279980 -2.124E-12 1.569E-14 1.162E-11 1.492E-07 7.402E-06 ETOT 5 -1.1342365279980 -2.864E-14 4.679E-17 4.802E-12 2.275E-08 7.425E-06 At SCF step 5, forces are converged : for the second time, max diff in force= 2.275E-08 < toldff= 5.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 9.92696609E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.68240898E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.68240898E-04 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 2, itime: 4, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 7.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 5.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 5.0000000, ] lattice_lengths: [ 7.00000, 5.00000, 5.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.7500000E+02 convergence: {deltae: -2.864E-14, res2: 4.802E-12, residm: 4.679E-17, diffor: 2.275E-08, } etotal : -1.13423653E+00 entropy : 0.00000000E+00 fermie : -3.29445618E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 9.92696609E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 2.68240898E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 2.68240898E-04, ] pressure_GPa: -6.2348E+00 xred : - [ -1.0012E-01, 0.0000E+00, 0.0000E+00, H] - [ 1.0012E-01, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ 7.42516558E-06, -0.00000000E+00, -0.00000000E+00, ] - [ -7.42516558E-06, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 7.42516558E-06, max: 7.42516558E-06, mean: 7.42516558E-06, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.45628232 2 2.00000 1.45628232 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -7.00805509940033E-01 0.00000000000000E+00 0.00000000000000E+00 7.00805509940033E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -1.00115072848576E-01 0.00000000000000E+00 0.00000000000000E+00 1.00115072848576E-01 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.42517E-06 4.28692E-06 (free atoms) 7.42516557501594E-06 -0.00000000000000E+00 -0.00000000000000E+00 -7.42516557501594E-06 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) -5.19761590251116E-05 -0.00000000000000E+00 -0.00000000000000E+00 5.19761590251116E-05 0.00000000000000E+00 0.00000000000000E+00 Total energy (etotal) [Ha]= -1.13423652799805E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-1.21455E-07 Relative =-1.07081E-07 At Broyd/MD step 4, gradients are converged : max grad (force/stress) = 7.4252E-06 < tolmxf= 5.0000E-05 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 46.790E-18; max= 46.790E-18 reduced coordinates (array xred) for 2 atoms -0.100115072849 0.000000000000 0.000000000000 0.100115072849 0.000000000000 0.000000000000 rms dE/dt= 3.0008E-05; max dE/dt= 5.1976E-05; dE/dt below (all hartree) 1 -0.000051976159 0.000000000000 0.000000000000 2 0.000051976159 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.37085030351456 0.00000000000000 0.00000000000000 2 0.37085030351456 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.00000742516558 -0.00000000000000 -0.00000000000000 2 -0.00000742516558 -0.00000000000000 -0.00000000000000 frms,max,avg= 4.2869213E-06 7.4251656E-06 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00038181733341 -0.00000000000000 -0.00000000000000 2 -0.00038181733341 -0.00000000000000 -0.00000000000000 frms,max,avg= 2.2044234E-04 3.8181733E-04 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.000000000000 5.000000000000 5.000000000000 bohr = 3.704240460130 2.645886042950 2.645886042950 angstroms prteigrs : about to open file t60o_DS2_EIG Fermi (or HOMO) energy (hartree) = -0.32945 Average Vxc (hartree)= -0.20393 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.32945 --- !EnergyTerms iteration_state : {dtset: 2, itime: 4, icycle: 1, } comment : Components of total free energy in Hartree kinetic : 1.00329873370010E+00 hartree : 4.16110052840982E-01 xc : -6.44894124875304E-01 Ewald energy : -2.57432759917731E-01 psp_core : 9.59703539458021E-04 local_psp : -1.65227813328555E+00 non_local_psp : 0.00000000000000E+00 total_energy : -1.13423652799805E+00 total_energy_eV : -3.08641455513885E+01 band_energy : -6.58891236850506E-01 ... rms coord change= 1.2819E-03 atom, delta coord (reduced): 1 0.002220365306 0.000000000000 0.000000000000 2 -0.002220365306 0.000000000000 0.000000000000 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 9.92696609E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.68240898E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.68240898E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -6.2348E+00 GPa] - sigma(1 1)= 2.92061377E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 7.89191835E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 7.89191835E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 3 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 3, } dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 264, } cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 0.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 2, optcell: 0, iscf: 7, paral_kgb: 0, } ... find_getdtset : getxred/=0, take data from output of dataset with index 2. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000 R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000 R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000 Unit cell volume ucvol= 1.7500000E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 16 16 ecut(hartree)= 10.000 => boxcut(ratio)= 2.00709 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/1h.pspnc - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/1h.pspnc - Troullier-Martins psp for element H Thu Oct 27 17:28:54 EDT 1994 - 1.00000 1.00000 940714 znucl, zion, pspdat 1 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 7.740 11.990 0 1.5855604 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg Note: local psp for atom with Z= 1.0 pspatm : epsatm= 0.04198703 --- l ekb(1:nproj) --> pspatm: atomic psp has been read and splines computed -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 264.000 264.000 ================================================================================ === [ionmov= 2] Broyden-Fletcher-Goldfard-Shanno method (forces) ================================================================================ --- Iteration: (1/5) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 3, itime: 1, icycle: 1, } solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, } tolerances: {toldff: 5.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1379117558241 -1.138E+00 6.538E-06 6.768E+00 1.965E-02 1.965E-02 ETOT 2 -1.1404034109182 -2.492E-03 5.091E-09 1.338E+00 1.119E-02 8.459E-03 ETOT 3 -1.1407928280977 -3.894E-04 2.665E-06 1.791E-02 7.779E-03 6.808E-04 ETOT 4 -1.1408059168113 -1.309E-05 9.953E-08 2.118E-04 1.417E-03 2.098E-03 ETOT 5 -1.1408062037089 -2.869E-07 1.759E-09 5.420E-06 1.951E-04 1.903E-03 ETOT 6 -1.1408062079403 -4.231E-09 1.029E-11 1.457E-07 1.717E-05 1.920E-03 ETOT 7 -1.1408062081066 -1.663E-10 9.729E-13 5.155E-10 5.408E-06 1.925E-03 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 9.57740163E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.70648509E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.70648509E-04 sigma(2 1)= 0.00000000E+00 scprqt: WARNING - nstep= 7 was not enough SCF cycles to converge; maximum force difference= 5.408E-06 exceeds toldff= 5.000E-06 --- !ResultsGS iteration_state: {dtset: 3, itime: 1, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 7.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 5.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 5.0000000, ] lattice_lengths: [ 7.00000, 5.00000, 5.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.7500000E+02 convergence: {deltae: -1.663E-10, res2: 5.155E-10, residm: 9.729E-13, diffor: 5.408E-06, } etotal : -1.14080621E+00 entropy : 0.00000000E+00 fermie : -3.31001333E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 9.57740163E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 1.70648509E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 1.70648509E-04, ] pressure_GPa: -4.2864E+00 xred : - [ -1.0012E-01, 0.0000E+00, 0.0000E+00, H] - [ 1.0012E-01, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ 1.92535794E-03, -0.00000000E+00, -0.00000000E+00, ] - [ -1.92535794E-03, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 1.92535794E-03, max: 1.92535794E-03, mean: 1.92535794E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.46573335 2 2.00000 1.46573335 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -7.00805509940033E-01 0.00000000000000E+00 0.00000000000000E+00 7.00805509940033E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -1.00115072848576E-01 0.00000000000000E+00 0.00000000000000E+00 1.00115072848576E-01 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.92536E-03 1.11161E-03 (free atoms) 1.92535793830789E-03 -0.00000000000000E+00 -0.00000000000000E+00 -1.92535793830789E-03 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) -1.34775055681553E-02 -0.00000000000000E+00 -0.00000000000000E+00 1.34775055681553E-02 0.00000000000000E+00 0.00000000000000E+00 Total energy (etotal) [Ha]= -1.14080620810659E+00 --- Iteration: (2/5) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 3, itime: 2, icycle: 1, } solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, } tolerances: {toldff: 5.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1408108898796 -1.141E+00 2.063E-11 3.211E-04 1.002E-03 9.231E-04 ETOT 2 -1.1408112144275 -3.245E-07 7.184E-13 3.783E-05 1.543E-04 7.688E-04 ETOT 3 -1.1408112540058 -3.958E-08 2.300E-10 6.639E-08 7.715E-05 6.917E-04 ETOT 4 -1.1408112540498 -4.399E-11 3.456E-13 3.130E-10 3.866E-07 6.921E-04 ETOT 5 -1.1408112540499 -1.386E-13 1.266E-15 1.143E-10 1.173E-07 6.920E-04 At SCF step 5, forces are converged : for the second time, max diff in force= 1.173E-07 < toldff= 5.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 8.51492147E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.70750581E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.70750581E-04 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 3, itime: 2, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 7.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 5.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 5.0000000, ] lattice_lengths: [ 7.00000, 5.00000, 5.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.7500000E+02 convergence: {deltae: -1.386E-13, res2: 1.143E-10, residm: 1.266E-15, diffor: 1.173E-07, } etotal : -1.14081125E+00 entropy : 0.00000000E+00 fermie : -3.31425530E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 8.51492147E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 1.70750581E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 1.70750581E-04, ] pressure_GPa: -4.1842E+00 xred : - [ -9.9840E-02, 0.0000E+00, 0.0000E+00, H] - [ 9.9840E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ 6.91960817E-04, -0.00000000E+00, -0.00000000E+00, ] - [ -6.91960817E-04, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 6.91960817E-04, max: 6.91960817E-04, mean: 6.91960817E-04, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.46705315 2 2.00000 1.46705315 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -6.98880152001725E-01 0.00000000000000E+00 0.00000000000000E+00 6.98880152001725E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -9.98400217145322E-02 0.00000000000000E+00 0.00000000000000E+00 9.98400217145322E-02 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 6.91961E-04 3.99504E-04 (free atoms) 6.91960817457094E-04 -0.00000000000000E+00 -0.00000000000000E+00 -6.91960817457094E-04 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) -4.84372572219966E-03 -0.00000000000000E+00 -0.00000000000000E+00 4.84372572219966E-03 0.00000000000000E+00 0.00000000000000E+00 Total energy (etotal) [Ha]= -1.14081125404993E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-5.04594E-06 Relative =-4.42313E-06 --- Iteration: (3/5) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 3, itime: 3, icycle: 1, } solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, } tolerances: {toldff: 5.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1408118774503 -1.141E+00 6.451E-12 1.012E-04 5.714E-04 1.206E-04 ETOT 2 -1.1408119799422 -1.025E-07 2.256E-13 1.192E-05 8.684E-05 3.377E-05 ETOT 3 -1.1408119924305 -1.249E-08 7.259E-11 2.086E-08 4.338E-05 9.614E-06 ETOT 4 -1.1408119924443 -1.379E-11 1.080E-13 9.597E-11 2.096E-07 9.404E-06 ETOT 5 -1.1408119924444 -4.441E-14 3.828E-16 3.564E-11 6.405E-08 9.468E-06 At SCF step 5, forces are converged : for the second time, max diff in force= 6.405E-08 < toldff= 5.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 7.91363881E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.70809909E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.70809909E-04 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 3, itime: 3, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 7.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 5.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 5.0000000, ] lattice_lengths: [ 7.00000, 5.00000, 5.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.7500000E+02 convergence: {deltae: -4.441E-14, res2: 3.564E-11, residm: 3.828E-16, diffor: 6.405E-08, } etotal : -1.14081199E+00 entropy : 0.00000000E+00 fermie : -3.31665228E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 7.91363881E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 1.70809909E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 1.70809909E-04, ] pressure_GPa: -4.1264E+00 xred : - [ -9.9686E-02, 0.0000E+00, 0.0000E+00, H] - [ 9.9686E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -9.46823853E-06, -0.00000000E+00, -0.00000000E+00, ] - [ 9.46823853E-06, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 9.46823853E-06, max: 9.46823853E-06, mean: 9.46823853E-06, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.46779364 2 2.00000 1.46779364 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -6.97799987121845E-01 0.00000000000000E+00 0.00000000000000E+00 6.97799987121845E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -9.96857124459778E-02 0.00000000000000E+00 0.00000000000000E+00 9.96857124459778E-02 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.46824E-06 5.46649E-06 (free atoms) -9.46823852824428E-06 -0.00000000000000E+00 -0.00000000000000E+00 9.46823852824428E-06 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) 6.62776696977099E-05 0.00000000000000E+00 0.00000000000000E+00 -6.62776696977099E-05 -0.00000000000000E+00 -0.00000000000000E+00 Total energy (etotal) [Ha]= -1.14081199244437E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-7.38394E-07 Relative =-6.47254E-07 At Broyd/MD step 3, gradients are converged : max grad (force/stress) = 9.4682E-06 < tolmxf= 5.0000E-05 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 38.284E-17; max= 38.284E-17 reduced coordinates (array xred) for 2 atoms -0.099685712446 0.000000000000 0.000000000000 0.099685712446 0.000000000000 0.000000000000 rms dE/dt= 3.8265E-05; max dE/dt= 6.6278E-05; dE/dt below (all hartree) 1 0.000066277670 0.000000000000 0.000000000000 2 -0.000066277670 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.36925984933928 0.00000000000000 0.00000000000000 2 0.36925984933928 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.00000946823853 -0.00000000000000 -0.00000000000000 2 0.00000946823853 -0.00000000000000 -0.00000000000000 frms,max,avg= 5.4664901E-06 9.4682385E-06 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00048687635992 -0.00000000000000 -0.00000000000000 2 0.00048687635992 -0.00000000000000 -0.00000000000000 frms,max,avg= 2.8109820E-04 4.8687636E-04 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.000000000000 5.000000000000 5.000000000000 bohr = 3.704240460130 2.645886042950 2.645886042950 angstroms prteigrs : about to open file t60o_DS3_EIG Fermi (or HOMO) energy (hartree) = -0.33167 Average Vxc (hartree)= -0.20333 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.33167 --- !EnergyTerms iteration_state : {dtset: 3, itime: 3, icycle: 1, } comment : Components of total free energy in Hartree kinetic : 1.01932208809812E+00 hartree : 4.22395987666610E-01 xc : -6.48390919743092E-01 Ewald energy : -2.54398362844041E-01 psp_core : 9.59703539458021E-04 local_psp : -1.68070048916142E+00 non_local_psp : 0.00000000000000E+00 total_energy : -1.14081199244437E+00 total_energy_eV : -3.10430730384952E+01 band_energy : -6.63330455533477E-01 ... rms coord change= 2.4789E-04 atom, delta coord (reduced): 1 0.000429360403 0.000000000000 0.000000000000 2 -0.000429360403 0.000000000000 0.000000000000 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 7.91363881E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.70809909E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.70809909E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -4.1264E+00 GPa] - sigma(1 1)= 2.32827253E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 5.02540018E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 5.02540018E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 4 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 4, } dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 349, } cutoff_energies: {ecut: 12.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 0.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 2, optcell: 0, iscf: 7, paral_kgb: 0, } ... find_getdtset : getxred/=0, take data from output of dataset with index 3. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000 R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000 R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000 Unit cell volume ucvol= 1.7500000E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 16 16 ecut(hartree)= 12.000 => boxcut(ratio)= 2.05208 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/1h.pspnc - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/1h.pspnc - Troullier-Martins psp for element H Thu Oct 27 17:28:54 EDT 1994 - 1.00000 1.00000 940714 znucl, zion, pspdat 1 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 7.740 11.990 0 1.5855604 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg Note: local psp for atom with Z= 1.0 pspatm : epsatm= 0.04198703 --- l ekb(1:nproj) --> pspatm: atomic psp has been read and splines computed -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 349.000 349.000 ================================================================================ === [ionmov= 2] Broyden-Fletcher-Goldfard-Shanno method (forces) ================================================================================ --- Iteration: (1/5) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 4, itime: 1, icycle: 1, } solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, } tolerances: {toldff: 5.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1398532873834 -1.140E+00 1.241E-05 8.313E+00 1.853E-02 1.853E-02 ETOT 2 -1.1425056244976 -2.652E-03 6.027E-09 1.619E+00 1.155E-02 6.976E-03 ETOT 3 -1.1429058290583 -4.002E-04 2.959E-06 2.230E-02 7.633E-03 6.568E-04 ETOT 4 -1.1429187787046 -1.295E-05 1.037E-07 1.625E-04 1.353E-03 6.964E-04 ETOT 5 -1.1429189832940 -2.046E-07 1.424E-09 5.862E-06 1.600E-04 5.365E-04 ETOT 6 -1.1429189873291 -4.035E-09 1.148E-11 1.316E-07 1.686E-05 5.533E-04 ETOT 7 -1.1429189874502 -1.210E-10 7.635E-13 3.435E-10 4.524E-06 5.579E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.59058807E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.28956610E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.28956610E-04 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 4, itime: 1, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 7.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 5.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 5.0000000, ] lattice_lengths: [ 7.00000, 5.00000, 5.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.7500000E+02 convergence: {deltae: -1.210E-10, res2: 3.435E-10, residm: 7.635E-13, diffor: 4.524E-06, } etotal : -1.14291899E+00 entropy : 0.00000000E+00 fermie : -3.32096194E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 5.59058807E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 1.28956610E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 1.28956610E-04, ] pressure_GPa: -3.0776E+00 xred : - [ -9.9686E-02, 0.0000E+00, 0.0000E+00, H] - [ 9.9686E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ 5.57856260E-04, -0.00000000E+00, -0.00000000E+00, ] - [ -5.57856260E-04, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 5.57856260E-04, max: 5.57856260E-04, mean: 5.57856260E-04, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.47212899 2 2.00000 1.47212899 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -6.97799987121845E-01 0.00000000000000E+00 0.00000000000000E+00 6.97799987121845E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -9.96857124459778E-02 0.00000000000000E+00 0.00000000000000E+00 9.96857124459778E-02 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.57856E-04 3.22078E-04 (free atoms) 5.57856259660509E-04 -0.00000000000000E+00 -0.00000000000000E+00 -5.57856259660509E-04 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) -3.90499381762356E-03 -0.00000000000000E+00 -0.00000000000000E+00 3.90499381762356E-03 0.00000000000000E+00 0.00000000000000E+00 Total energy (etotal) [Ha]= -1.14291898745017E+00 --- Iteration: (2/5) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 4, itime: 2, icycle: 1, } solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, } tolerances: {toldff: 5.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1429193804131 -1.143E+00 1.866E-12 3.260E-05 2.891E-04 2.688E-04 ETOT 2 -1.1429194082225 -2.781E-08 6.696E-14 3.811E-06 4.455E-05 2.242E-04 ETOT 3 -1.1429194115906 -3.368E-09 2.153E-11 6.258E-09 2.214E-05 2.021E-04 ETOT 4 -1.1429194115943 -3.706E-12 3.058E-14 3.048E-11 7.454E-08 2.022E-04 ETOT 5 -1.1429194115943 -6.661E-15 1.116E-16 1.106E-11 3.415E-08 2.021E-04 At SCF step 5, forces are converged : for the second time, max diff in force= 3.415E-08 < toldff= 5.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.29336803E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.28931750E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.28931749E-04 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 4, itime: 2, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 7.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 5.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 5.0000000, ] lattice_lengths: [ 7.00000, 5.00000, 5.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.7500000E+02 convergence: {deltae: -6.661E-15, res2: 1.106E-11, residm: 1.116E-16, diffor: 3.415E-08, } etotal : -1.14291941E+00 entropy : 0.00000000E+00 fermie : -3.32218479E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 5.29336803E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 1.28931750E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 1.28931749E-04, ] pressure_GPa: -3.0480E+00 xred : - [ -9.9606E-02, 0.0000E+00, 0.0000E+00, H] - [ 9.9606E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ 2.02122882E-04, -0.00000000E+00, -0.00000000E+00, ] - [ -2.02122882E-04, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 2.02122882E-04, max: 2.02122882E-04, mean: 2.02122882E-04, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.47250158 2 2.00000 1.47250158 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -6.97242130862184E-01 0.00000000000000E+00 0.00000000000000E+00 6.97242130862184E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -9.96060186945977E-02 0.00000000000000E+00 0.00000000000000E+00 9.96060186945977E-02 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.02123E-04 1.16696E-04 (free atoms) 2.02122881509147E-04 -0.00000000000000E+00 -0.00000000000000E+00 -2.02122881509147E-04 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) -1.41486017056403E-03 -0.00000000000000E+00 -0.00000000000000E+00 1.41486017056403E-03 0.00000000000000E+00 0.00000000000000E+00 Total energy (etotal) [Ha]= -1.14291941159430E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-4.24144E-07 Relative =-3.71106E-07 --- Iteration: (3/5) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 4, itime: 3, icycle: 1, } solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, } tolerances: {toldff: 5.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1429194653474 -1.143E+00 6.010E-13 1.053E-05 1.650E-04 3.708E-05 ETOT 2 -1.1429194743364 -8.989E-09 2.161E-14 1.231E-06 2.534E-05 1.174E-05 ETOT 3 -1.1429194754248 -1.088E-09 6.957E-12 2.020E-09 1.259E-05 8.456E-07 ETOT 4 -1.1429194754260 -1.174E-12 9.858E-15 9.785E-12 4.211E-08 8.035E-07 ETOT 5 -1.1429194754260 -1.332E-15 3.557E-17 3.570E-12 1.925E-08 8.227E-07 At SCF step 5, forces are converged : for the second time, max diff in force= 1.925E-08 < toldff= 5.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.12395740E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.28918267E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.28918267E-04 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 4, itime: 3, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 7.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 5.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 5.0000000, ] lattice_lengths: [ 7.00000, 5.00000, 5.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.7500000E+02 convergence: {deltae: -1.332E-15, res2: 3.570E-12, residm: 3.557E-17, diffor: 1.925E-08, } etotal : -1.14291948E+00 entropy : 0.00000000E+00 fermie : -3.32288822E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 5.12395740E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 1.28918267E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 1.28918267E-04, ] pressure_GPa: -3.0311E+00 xred : - [ -9.9561E-02, 0.0000E+00, 0.0000E+00, H] - [ 9.9561E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -8.22706286E-07, -0.00000000E+00, -0.00000000E+00, ] - [ 8.22706286E-07, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 8.22706286E-07, max: 8.22706286E-07, mean: 8.22706286E-07, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.47271331 2 2.00000 1.47271331 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -6.96925164500308E-01 0.00000000000000E+00 0.00000000000000E+00 6.96925164500308E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -9.95607377857583E-02 0.00000000000000E+00 0.00000000000000E+00 9.95607377857583E-02 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 8.22706E-07 4.74990E-07 (free atoms) -8.22706285566268E-07 -0.00000000000000E+00 -0.00000000000000E+00 8.22706285566268E-07 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) 5.75894399896387E-06 0.00000000000000E+00 0.00000000000000E+00 -5.75894399896387E-06 -0.00000000000000E+00 -0.00000000000000E+00 Total energy (etotal) [Ha]= -1.14291947542599E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-6.38317E-08 Relative =-5.58497E-08 At Broyd/MD step 3, gradients are converged : max grad (force/stress) = 8.2271E-07 < tolmxf= 5.0000E-05 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 35.574E-18; max= 35.574E-18 reduced coordinates (array xred) for 2 atoms -0.099560737786 0.000000000000 0.000000000000 0.099560737786 0.000000000000 0.000000000000 rms dE/dt= 3.3249E-06; max dE/dt= 5.7589E-06; dE/dt below (all hartree) 1 0.000005758944 0.000000000000 0.000000000000 2 -0.000005758944 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.36879691314640 0.00000000000000 0.00000000000000 2 0.36879691314640 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.00000082270629 -0.00000000000000 -0.00000000000000 2 0.00000082270629 -0.00000000000000 -0.00000000000000 frms,max,avg= 4.7498970E-07 8.2270629E-07 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00004230525461 -0.00000000000000 -0.00000000000000 2 0.00004230525461 -0.00000000000000 -0.00000000000000 frms,max,avg= 2.4424950E-05 4.2305255E-05 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.000000000000 5.000000000000 5.000000000000 bohr = 3.704240460130 2.645886042950 2.645886042950 angstroms prteigrs : about to open file t60o_DS4_EIG Fermi (or HOMO) energy (hartree) = -0.33229 Average Vxc (hartree)= -0.20314 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.33229 --- !EnergyTerms iteration_state : {dtset: 4, itime: 3, icycle: 1, } comment : Components of total free energy in Hartree kinetic : 1.02485974379518E+00 hartree : 4.24523203688071E-01 xc : -6.49577658283683E-01 Ewald energy : -2.53510065464346E-01 psp_core : 9.59703539458021E-04 local_psp : -1.69017440270066E+00 non_local_psp : 0.00000000000000E+00 total_energy : -1.14291947542599E+00 total_energy_eV : -3.11004205668864E+01 band_energy : -6.64577644360067E-01 ... rms coord change= 7.2154E-05 atom, delta coord (reduced): 1 0.000124974660 0.000000000000 0.000000000000 2 -0.000124974660 0.000000000000 0.000000000000 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.12395740E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.28918267E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.28918267E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -3.0311E+00 GPa] - sigma(1 1)= 1.50752006E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 3.79290572E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 3.79290572E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 5 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 5, } dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 437, } cutoff_energies: {ecut: 14.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 0.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 2, optcell: 0, iscf: 7, paral_kgb: 0, } ... find_getdtset : getxred/=0, take data from output of dataset with index 4. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000 R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000 R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000 Unit cell volume ucvol= 1.7500000E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 18 18 ecut(hartree)= 14.000 => boxcut(ratio)= 2.03556 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/1h.pspnc - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/1h.pspnc - Troullier-Martins psp for element H Thu Oct 27 17:28:54 EDT 1994 - 1.00000 1.00000 940714 znucl, zion, pspdat 1 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 7.740 11.990 0 1.5855604 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg Note: local psp for atom with Z= 1.0 pspatm : epsatm= 0.04198703 --- l ekb(1:nproj) --> pspatm: atomic psp has been read and splines computed -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 437.000 437.000 ================================================================================ === [ionmov= 2] Broyden-Fletcher-Goldfard-Shanno method (forces) ================================================================================ --- Iteration: (1/5) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 5, itime: 1, icycle: 1, } solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, } tolerances: {toldff: 5.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1405347789608 -1.141E+00 1.235E-05 1.056E+01 1.812E-02 1.812E-02 ETOT 2 -1.1432009355567 -2.666E-03 7.426E-09 2.063E+00 1.140E-02 6.722E-03 ETOT 3 -1.1436077123939 -4.068E-04 3.187E-06 2.823E-02 7.753E-03 1.031E-03 ETOT 4 -1.1436210945862 -1.338E-05 1.170E-07 2.826E-04 1.409E-03 3.779E-04 ETOT 5 -1.1436213591116 -2.645E-07 2.031E-09 1.131E-05 1.913E-04 1.866E-04 ETOT 6 -1.1436213659946 -6.883E-09 2.243E-11 2.712E-07 2.238E-05 2.090E-04 ETOT 7 -1.1436213661959 -2.013E-10 1.382E-12 7.107E-10 5.888E-06 2.148E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.87258240E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.08297554E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.08297553E-04 sigma(2 1)= 0.00000000E+00 scprqt: WARNING - nstep= 7 was not enough SCF cycles to converge; maximum force difference= 5.888E-06 exceeds toldff= 5.000E-06 --- !ResultsGS iteration_state: {dtset: 5, itime: 1, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 7.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 5.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 5.0000000, ] lattice_lengths: [ 7.00000, 5.00000, 5.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.7500000E+02 convergence: {deltae: -2.013E-10, res2: 7.107E-10, residm: 1.382E-12, diffor: 5.888E-06, } etotal : -1.14362137E+00 entropy : 0.00000000E+00 fermie : -3.32405237E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 3.87258240E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 1.08297554E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 1.08297553E-04, ] pressure_GPa: -2.5039E+00 xred : - [ -9.9561E-02, 0.0000E+00, 0.0000E+00, H] - [ 9.9561E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ 2.14838816E-04, -0.00000000E+00, -0.00000000E+00, ] - [ -2.14838816E-04, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 2.14838816E-04, max: 2.14838816E-04, mean: 2.14838816E-04, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.47157966 2 2.00000 1.47157966 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -6.96925164500308E-01 0.00000000000000E+00 0.00000000000000E+00 6.96925164500308E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -9.95607377857583E-02 0.00000000000000E+00 0.00000000000000E+00 9.95607377857583E-02 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.14839E-04 1.24037E-04 (free atoms) 2.14838815972803E-04 -0.00000000000000E+00 -0.00000000000000E+00 -2.14838815972803E-04 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) -1.50387171180962E-03 -0.00000000000000E+00 -0.00000000000000E+00 1.50387171180962E-03 0.00000000000000E+00 0.00000000000000E+00 Total energy (etotal) [Ha]= -1.14362136619591E+00 --- Iteration: (2/5) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 5, itime: 2, icycle: 1, } solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, } tolerances: {toldff: 5.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1436214245189 -1.144E+00 2.989E-13 6.120E-06 1.108E-04 1.041E-04 ETOT 2 -1.1436214286652 -4.146E-09 1.055E-14 7.128E-07 1.727E-05 8.679E-05 ETOT 3 -1.1436214291658 -5.006E-10 3.396E-12 1.145E-09 8.556E-06 7.823E-05 ETOT 4 -1.1436214291663 -5.658E-13 4.678E-15 5.676E-12 3.245E-08 7.826E-05 ETOT 5 -1.1436214291663 -1.621E-14 1.721E-17 2.039E-12 1.358E-08 7.825E-05 At SCF step 5, forces are converged : for the second time, max diff in force= 1.358E-08 < toldff= 5.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.76029144E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.08279878E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.08279878E-04 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 5, itime: 2, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 7.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 5.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 5.0000000, ] lattice_lengths: [ 7.00000, 5.00000, 5.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.7500000E+02 convergence: {deltae: -1.621E-14, res2: 2.039E-12, residm: 1.721E-17, diffor: 1.358E-08, } etotal : -1.14362143E+00 entropy : 0.00000000E+00 fermie : -3.32450931E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 3.76029144E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 1.08279878E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 1.08279878E-04, ] pressure_GPa: -2.4926E+00 xred : - [ -9.9530E-02, 0.0000E+00, 0.0000E+00, H] - [ 9.9530E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ 7.82488121E-05, -0.00000000E+00, -0.00000000E+00, ] - [ -7.82488121E-05, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 7.82488121E-05, max: 7.82488121E-05, mean: 7.82488121E-05, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.47172412 2 2.00000 1.47172412 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -6.96710325684335E-01 0.00000000000000E+00 0.00000000000000E+00 6.96710325684335E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -9.95300465263336E-02 0.00000000000000E+00 0.00000000000000E+00 9.95300465263336E-02 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.82488E-05 4.51770E-05 (free atoms) 7.82488120664031E-05 -0.00000000000000E+00 -0.00000000000000E+00 -7.82488120664031E-05 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) -5.47741684464821E-04 -0.00000000000000E+00 -0.00000000000000E+00 5.47741684464821E-04 0.00000000000000E+00 0.00000000000000E+00 Total energy (etotal) [Ha]= -1.14362142916635E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-6.29704E-08 Relative =-5.50623E-08 --- Iteration: (3/5) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 5, itime: 3, icycle: 1, } solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, } tolerances: {toldff: 5.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1436214372541 -1.144E+00 9.812E-14 2.015E-06 6.355E-05 1.470E-05 ETOT 2 -1.1436214386198 -1.366E-09 3.474E-15 2.347E-07 9.911E-06 4.792E-06 ETOT 3 -1.1436214387846 -1.649E-10 1.118E-12 3.762E-10 4.910E-06 1.178E-07 ETOT 4 -1.1436214387848 -1.865E-13 1.539E-15 1.873E-12 1.885E-08 9.897E-08 At SCF step 4, forces are converged : for the second time, max diff in force= 1.885E-08 < toldff= 5.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.69578487E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.08269646E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.08269646E-04 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 5, itime: 3, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 7.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 5.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 5.0000000, ] lattice_lengths: [ 7.00000, 5.00000, 5.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.7500000E+02 convergence: {deltae: -1.865E-13, res2: 1.873E-12, residm: 1.539E-15, diffor: 1.885E-08, } etotal : -1.14362144E+00 entropy : 0.00000000E+00 fermie : -3.32478263E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 3.69578487E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 1.08269646E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 1.08269646E-04, ] pressure_GPa: -2.4860E+00 xred : - [ -9.9512E-02, 0.0000E+00, 0.0000E+00, H] - [ 9.9512E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -9.89669252E-08, -0.00000000E+00, -0.00000000E+00, ] - [ 9.89669252E-08, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 9.89669252E-08, max: 9.89669252E-08, mean: 9.89669252E-08, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.47180707 2 2.00000 1.47180707 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -6.96587250190852E-01 0.00000000000000E+00 0.00000000000000E+00 6.96587250190852E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -9.95124643129789E-02 0.00000000000000E+00 0.00000000000000E+00 9.95124643129789E-02 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.89669E-08 5.71386E-08 (free atoms) -9.89669251628672E-08 -0.00000000000000E+00 -0.00000000000000E+00 9.89669251628672E-08 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) 6.92768476140070E-07 0.00000000000000E+00 0.00000000000000E+00 -6.92768476140070E-07 -0.00000000000000E+00 -0.00000000000000E+00 Total energy (etotal) [Ha]= -1.14362143878482E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-9.61848E-09 Relative =-8.41054E-09 At Broyd/MD step 3, gradients are converged : max grad (force/stress) = 9.8967E-08 < tolmxf= 5.0000E-05 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 15.394E-16; max= 15.394E-16 reduced coordinates (array xred) for 2 atoms -0.099512464313 0.000000000000 0.000000000000 0.099512464313 0.000000000000 0.000000000000 rms dE/dt= 3.9997E-07; max dE/dt= 6.9277E-07; dE/dt below (all hartree) 1 0.000000692768 0.000000000000 0.000000000000 2 -0.000000692768 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.36861809659538 0.00000000000000 0.00000000000000 2 0.36861809659538 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.00000009896693 -0.00000000000000 -0.00000000000000 2 0.00000009896693 -0.00000000000000 -0.00000000000000 frms,max,avg= 5.7138581E-08 9.8966925E-08 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000508908348 -0.00000000000000 -0.00000000000000 2 0.00000508908348 -0.00000000000000 -0.00000000000000 frms,max,avg= 2.9381837E-06 5.0890835E-06 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.000000000000 5.000000000000 5.000000000000 bohr = 3.704240460130 2.645886042950 2.645886042950 angstroms prteigrs : about to open file t60o_DS5_EIG Fermi (or HOMO) energy (hartree) = -0.33248 Average Vxc (hartree)= -0.20307 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.33248 --- !EnergyTerms iteration_state : {dtset: 5, itime: 3, icycle: 1, } comment : Components of total free energy in Hartree kinetic : 1.02692655170499E+00 hartree : 4.25333860122354E-01 xc : -6.50027809830360E-01 Ewald energy : -2.53166330622315E-01 psp_core : 9.59703539458021E-04 local_psp : -1.69364741369894E+00 non_local_psp : 0.00000000000000E+00 total_energy : -1.14362143878482E+00 total_energy_eV : -3.11195219612993E+01 band_energy : -6.64956526702884E-01 ... rms coord change= 2.7871E-05 atom, delta coord (reduced): 1 0.000048273473 0.000000000000 0.000000000000 2 -0.000048273473 0.000000000000 0.000000000000 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.69578487E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.08269646E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.08269646E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -2.4860E+00 GPa] - sigma(1 1)= 1.08733727E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 3.18540243E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 3.18540243E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 6 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 6, } dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 539, } cutoff_energies: {ecut: 16.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 0.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 2, optcell: 0, iscf: 7, paral_kgb: 0, } ... find_getdtset : getxred/=0, take data from output of dataset with index 5. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000 R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000 R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000 Unit cell volume ucvol= 1.7500000E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 20 20 ecut(hartree)= 16.000 => boxcut(ratio)= 2.06277 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/1h.pspnc - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/1h.pspnc - Troullier-Martins psp for element H Thu Oct 27 17:28:54 EDT 1994 - 1.00000 1.00000 940714 znucl, zion, pspdat 1 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 7.740 11.990 0 1.5855604 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg Note: local psp for atom with Z= 1.0 pspatm : epsatm= 0.04198703 --- l ekb(1:nproj) --> pspatm: atomic psp has been read and splines computed -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 539.000 539.000 ================================================================================ === [ionmov= 2] Broyden-Fletcher-Goldfard-Shanno method (forces) ================================================================================ --- Iteration: (1/5) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 6, itime: 1, icycle: 1, } solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, } tolerances: {toldff: 5.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1407021803781 -1.141E+00 1.566E-05 1.473E+01 1.790E-02 1.790E-02 ETOT 2 -1.1434103674994 -2.708E-03 8.380E-09 2.867E+00 1.139E-02 6.508E-03 ETOT 3 -1.1438175443465 -4.072E-04 3.272E-06 3.961E-02 7.513E-03 1.005E-03 ETOT 4 -1.1438308329102 -1.329E-05 1.178E-07 3.176E-04 1.362E-03 3.568E-04 ETOT 5 -1.1438310479115 -2.150E-07 1.444E-09 6.963E-06 1.526E-04 2.042E-04 ETOT 6 -1.1438310497668 -1.855E-09 3.707E-12 3.667E-07 7.493E-06 2.117E-04 ETOT 7 -1.1438310499656 -1.988E-10 1.503E-12 4.679E-09 5.748E-06 2.174E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.43904343E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 9.77946318E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 9.77946326E-05 sigma(2 1)= 0.00000000E+00 scprqt: WARNING - nstep= 7 was not enough SCF cycles to converge; maximum force difference= 5.748E-06 exceeds toldff= 5.000E-06 --- !ResultsGS iteration_state: {dtset: 6, itime: 1, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 7.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 5.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 5.0000000, ] lattice_lengths: [ 7.00000, 5.00000, 5.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.7500000E+02 convergence: {deltae: -1.988E-10, res2: 4.679E-09, residm: 1.503E-12, diffor: 5.748E-06, } etotal : -1.14383105E+00 entropy : 0.00000000E+00 fermie : -3.32498071E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 3.43904343E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 9.77946318E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 9.77946326E-05, ] pressure_GPa: -2.2554E+00 xred : - [ -9.9512E-02, 0.0000E+00, 0.0000E+00, H] - [ 9.9512E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ 2.17428321E-04, -0.00000000E+00, -0.00000000E+00, ] - [ -2.17428321E-04, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 2.17428321E-04, max: 2.17428321E-04, mean: 2.17428321E-04, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.46129542 2 2.00000 1.46129542 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -6.96587250190852E-01 0.00000000000000E+00 0.00000000000000E+00 6.96587250190852E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -9.95124643129789E-02 0.00000000000000E+00 0.00000000000000E+00 9.95124643129789E-02 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.17428E-04 1.25532E-04 (free atoms) 2.17428321243931E-04 -0.00000000000000E+00 -0.00000000000000E+00 -2.17428321243931E-04 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) -1.52199824870752E-03 -0.00000000000000E+00 -0.00000000000000E+00 1.52199824870752E-03 0.00000000000000E+00 0.00000000000000E+00 Total energy (etotal) [Ha]= -1.14383104996562E+00 --- Iteration: (2/5) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 6, itime: 2, icycle: 1, } solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, } tolerances: {toldff: 5.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1438311096356 -1.144E+00 3.266E-13 8.636E-06 1.128E-04 1.046E-04 ETOT 2 -1.1438311138568 -4.221E-09 1.124E-14 1.005E-06 1.708E-05 8.754E-05 ETOT 3 -1.1438311143655 -5.087E-10 3.579E-12 1.617E-09 8.455E-06 7.909E-05 ETOT 4 -1.1438311143660 -5.560E-13 4.946E-15 8.080E-12 3.225E-08 7.912E-05 ETOT 5 -1.1438311143661 -2.176E-14 1.814E-17 2.884E-12 1.397E-08 7.910E-05 At SCF step 5, forces are converged : for the second time, max diff in force= 1.397E-08 < toldff= 5.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.32625629E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 9.77769667E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 9.77769666E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 6, itime: 2, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 7.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 5.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 5.0000000, ] lattice_lengths: [ 7.00000, 5.00000, 5.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.7500000E+02 convergence: {deltae: -2.176E-14, res2: 2.884E-12, residm: 1.814E-17, diffor: 1.397E-08, } etotal : -1.14383111E+00 entropy : 0.00000000E+00 fermie : -3.32543629E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 3.32625629E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 9.77769667E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 9.77769666E-05, ] pressure_GPa: -2.2440E+00 xred : - [ -9.9481E-02, 0.0000E+00, 0.0000E+00, H] - [ 9.9481E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ 7.91038578E-05, -0.00000000E+00, -0.00000000E+00, ] - [ -7.91038578E-05, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 7.91038578E-05, max: 7.91038578E-05, mean: 7.91038578E-05, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.46144351 2 2.00000 1.46144351 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -6.96369821869608E-01 0.00000000000000E+00 0.00000000000000E+00 6.96369821869608E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -9.94814031242298E-02 0.00000000000000E+00 0.00000000000000E+00 9.94814031242298E-02 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.91039E-05 4.56706E-05 (free atoms) 7.91038577974812E-05 -0.00000000000000E+00 -0.00000000000000E+00 -7.91038577974812E-05 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) -5.53727004582369E-04 -0.00000000000000E+00 -0.00000000000000E+00 5.53727004582369E-04 0.00000000000000E+00 0.00000000000000E+00 Total energy (etotal) [Ha]= -1.14383111436606E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-6.44004E-08 Relative =-5.63024E-08 --- Iteration: (3/5) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 6, itime: 3, icycle: 1, } solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, } tolerances: {toldff: 5.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1438311226462 -1.144E+00 1.082E-13 2.862E-06 6.430E-05 1.480E-05 ETOT 2 -1.1438311240466 -1.400E-09 3.728E-15 3.327E-07 9.840E-06 4.959E-06 ETOT 3 -1.1438311242154 -1.688E-10 1.187E-12 5.296E-10 4.869E-06 9.066E-08 ETOT 4 -1.1438311242155 -1.834E-13 1.632E-15 2.677E-12 1.838E-08 1.090E-07 At SCF step 4, forces are converged : for the second time, max diff in force= 1.838E-08 < toldff= 5.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.26160307E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 9.77639660E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 9.77639660E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 6, itime: 3, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 7.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 5.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 5.0000000, ] lattice_lengths: [ 7.00000, 5.00000, 5.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.7500000E+02 convergence: {deltae: -1.834E-13, res2: 2.677E-12, residm: 1.632E-15, diffor: 1.838E-08, } etotal : -1.14383112E+00 entropy : 0.00000000E+00 fermie : -3.32571258E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 3.26160307E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 9.77639660E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 9.77639660E-05, ] pressure_GPa: -2.2374E+00 xred : - [ -9.9464E-02, 0.0000E+00, 0.0000E+00, H] - [ 9.9464E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ 1.09032937E-07, -0.00000000E+00, -0.00000000E+00, ] - [ -1.09032937E-07, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 1.09032937E-07, max: 1.09032937E-07, mean: 1.09032937E-07, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.46152897 2 2.00000 1.46152897 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -6.96245480747465E-01 0.00000000000000E+00 0.00000000000000E+00 6.96245480747465E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -9.94636401067807E-02 0.00000000000000E+00 0.00000000000000E+00 9.94636401067807E-02 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.09033E-07 6.29502E-08 (free atoms) 1.09032936697718E-07 -0.00000000000000E+00 -0.00000000000000E+00 -1.09032936697718E-07 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) -7.63230556884027E-07 -0.00000000000000E+00 -0.00000000000000E+00 7.63230556884027E-07 0.00000000000000E+00 0.00000000000000E+00 Total energy (etotal) [Ha]= -1.14383112421553E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-9.84947E-09 Relative =-8.61095E-09 At Broyd/MD step 3, gradients are converged : max grad (force/stress) = 1.0903E-07 < tolmxf= 5.0000E-05 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 16.322E-16; max= 16.322E-16 reduced coordinates (array xred) for 2 atoms -0.099463640107 0.000000000000 0.000000000000 0.099463640107 0.000000000000 0.000000000000 rms dE/dt= 4.4065E-07; max dE/dt= 7.6323E-07; dE/dt below (all hartree) 1 -0.000000763231 0.000000000000 0.000000000000 2 0.000000763231 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.36843723999535 0.00000000000000 0.00000000000000 2 0.36843723999535 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.00000010903294 -0.00000000000000 -0.00000000000000 2 -0.00000010903294 -0.00000000000000 -0.00000000000000 frms,max,avg= 6.2950195E-08 1.0903294E-07 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000560669856 -0.00000000000000 -0.00000000000000 2 -0.00000560669856 -0.00000000000000 -0.00000000000000 frms,max,avg= 3.2370289E-06 5.6066986E-06 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.000000000000 5.000000000000 5.000000000000 bohr = 3.704240460130 2.645886042950 2.645886042950 angstroms prteigrs : about to open file t60o_DS6_EIG Fermi (or HOMO) energy (hartree) = -0.33257 Average Vxc (hartree)= -0.20304 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.33257 --- !EnergyTerms iteration_state : {dtset: 6, itime: 3, icycle: 1, } comment : Components of total free energy in Hartree kinetic : 1.02787725096877E+00 hartree : 4.25780087203415E-01 xc : -6.50261095747429E-01 Ewald energy : -2.52818324481712E-01 psp_core : 9.59703539458021E-04 local_psp : -1.69536874569803E+00 non_local_psp : 0.00000000000000E+00 total_energy : -1.14383112421553E+00 total_energy_eV : -3.11252277920442E+01 band_energy : -6.65142515041774E-01 ... rms coord change= 2.8189E-05 atom, delta coord (reduced): 1 0.000048824206 0.000000000000 0.000000000000 2 -0.000048824206 0.000000000000 0.000000000000 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.26160307E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 9.77639660E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 9.77639660E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -2.2374E+00 GPa] - sigma(1 1)= 9.59596592E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 2.87631470E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 2.87631470E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 7 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 7, } dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 753, } cutoff_energies: {ecut: 20.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 0.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 2, optcell: 0, iscf: 7, paral_kgb: 0, } ... find_getdtset : getxred/=0, take data from output of dataset with index 6. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000 R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000 R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000 Unit cell volume ucvol= 1.7500000E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 24 24 ecut(hartree)= 20.000 => boxcut(ratio)= 2.12884 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/1h.pspnc - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/1h.pspnc - Troullier-Martins psp for element H Thu Oct 27 17:28:54 EDT 1994 - 1.00000 1.00000 940714 znucl, zion, pspdat 1 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 7.740 11.990 0 1.5855604 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg Note: local psp for atom with Z= 1.0 pspatm : epsatm= 0.04198703 --- l ekb(1:nproj) --> pspatm: atomic psp has been read and splines computed -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 753.000 753.000 ================================================================================ === [ionmov= 2] Broyden-Fletcher-Goldfard-Shanno method (forces) ================================================================================ --- Iteration: (1/5) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 7, itime: 1, icycle: 1, } solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, } tolerances: {toldff: 5.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1407759208635 -1.141E+00 2.286E-05 2.358E+01 1.771E-02 1.771E-02 ETOT 2 -1.1434846063124 -2.709E-03 9.523E-09 4.595E+00 1.125E-02 6.466E-03 ETOT 3 -1.1438930459123 -4.084E-04 3.381E-06 6.331E-02 7.412E-03 9.460E-04 ETOT 4 -1.1439064622951 -1.342E-05 1.254E-07 5.606E-04 1.374E-03 4.279E-04 ETOT 5 -1.1439066935457 -2.313E-07 1.647E-09 1.355E-05 1.606E-04 2.674E-04 ETOT 6 -1.1439066962225 -2.677E-09 5.539E-12 3.897E-07 1.103E-05 2.784E-04 ETOT 7 -1.1439066963464 -1.239E-10 1.045E-12 7.285E-09 4.768E-06 2.832E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.69044997E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 9.69830023E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 9.69830023E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 7, itime: 1, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 7.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 5.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 5.0000000, ] lattice_lengths: [ 7.00000, 5.00000, 5.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.7500000E+02 convergence: {deltae: -1.239E-10, res2: 7.285E-09, residm: 1.045E-12, diffor: 4.768E-06, } etotal : -1.14390670E+00 entropy : 0.00000000E+00 fermie : -3.32589814E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 3.69044997E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 9.69830023E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 9.69830023E-05, ] pressure_GPa: -2.2641E+00 xred : - [ -9.9464E-02, 0.0000E+00, 0.0000E+00, H] - [ 9.9464E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ 2.83172868E-04, -0.00000000E+00, -0.00000000E+00, ] - [ -2.83172868E-04, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 2.83172868E-04, max: 2.83172868E-04, mean: 2.83172868E-04, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.47406574 2 2.00000 1.47406574 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -6.96245480747465E-01 0.00000000000000E+00 0.00000000000000E+00 6.96245480747465E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -9.94636401067807E-02 0.00000000000000E+00 0.00000000000000E+00 9.94636401067807E-02 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.83173E-04 1.63490E-04 (free atoms) 2.83172867911595E-04 -0.00000000000000E+00 -0.00000000000000E+00 -2.83172867911595E-04 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) -1.98221007538117E-03 -0.00000000000000E+00 -0.00000000000000E+00 1.98221007538117E-03 0.00000000000000E+00 0.00000000000000E+00 Total energy (etotal) [Ha]= -1.14390669634638E+00 --- Iteration: (2/5) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 7, itime: 2, icycle: 1, } solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, } tolerances: {toldff: 5.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1439067976039 -1.144E+00 6.036E-13 2.355E-05 1.468E-04 1.364E-04 ETOT 2 -1.1439068048113 -7.207E-09 1.993E-14 2.736E-06 2.216E-05 1.142E-04 ETOT 3 -1.1439068056791 -8.678E-10 6.342E-12 4.387E-09 1.098E-05 1.032E-04 ETOT 4 -1.1439068056801 -9.732E-13 8.592E-15 2.222E-11 3.167E-08 1.033E-04 ETOT 5 -1.1439068056801 -1.199E-14 3.149E-17 7.893E-12 1.867E-08 1.033E-04 At SCF step 5, forces are converged : for the second time, max diff in force= 1.867E-08 < toldff= 5.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.54448413E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 9.69559041E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 9.69559040E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 7, itime: 2, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 7.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 5.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 5.0000000, ] lattice_lengths: [ 7.00000, 5.00000, 5.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.7500000E+02 convergence: {deltae: -1.199E-14, res2: 7.893E-12, residm: 3.149E-17, diffor: 1.867E-08, } etotal : -1.14390681E+00 entropy : 0.00000000E+00 fermie : -3.32650401E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 3.54448413E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 9.69559041E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 9.69559040E-05, ] pressure_GPa: -2.2493E+00 xred : - [ -9.9423E-02, 0.0000E+00, 0.0000E+00, H] - [ 9.9423E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ 1.03252770E-04, -0.00000000E+00, -0.00000000E+00, ] - [ -1.03252770E-04, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 1.03252770E-04, max: 1.03252770E-04, mean: 1.03252770E-04, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.47475955 2 2.00000 1.47475955 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -6.95962307879553E-01 0.00000000000000E+00 0.00000000000000E+00 6.95962307879553E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -9.94231868399362E-02 0.00000000000000E+00 0.00000000000000E+00 9.94231868399362E-02 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.03253E-04 5.96130E-05 (free atoms) 1.03252770241965E-04 -0.00000000000000E+00 -0.00000000000000E+00 -1.03252770241965E-04 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) -7.22769391693753E-04 -0.00000000000000E+00 -0.00000000000000E+00 7.22769391693753E-04 0.00000000000000E+00 0.00000000000000E+00 Total energy (etotal) [Ha]= -1.14390680568008E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-1.09334E-07 Relative =-9.55792E-08 --- Iteration: (3/5) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 7, itime: 3, icycle: 1, } solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, } tolerances: {toldff: 5.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1439068197763 -1.144E+00 2.009E-13 7.835E-06 8.411E-05 1.914E-05 ETOT 2 -1.1439068221765 -2.400E-09 6.635E-15 9.098E-07 1.279E-05 6.349E-06 ETOT 3 -1.1439068224654 -2.889E-10 2.111E-12 1.446E-09 6.334E-06 1.433E-08 ETOT 4 -1.1439068224657 -3.009E-13 2.849E-15 7.376E-12 1.803E-08 3.236E-08 ETOT 5 -1.1439068224657 -2.198E-14 1.038E-17 2.627E-12 1.075E-08 2.161E-08 At SCF step 5, forces are converged : for the second time, max diff in force= 1.075E-08 < toldff= 5.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.46052427E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 9.69375246E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 9.69375246E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 7, itime: 3, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 7.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 5.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 5.0000000, ] lattice_lengths: [ 7.00000, 5.00000, 5.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.7500000E+02 convergence: {deltae: -2.198E-14, res2: 2.627E-12, residm: 1.038E-17, diffor: 1.075E-08, } etotal : -1.14390682E+00 entropy : 0.00000000E+00 fermie : -3.32686529E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 3.46052427E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 9.69375246E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 9.69375246E-05, ] pressure_GPa: -2.2407E+00 xred : - [ -9.9400E-02, 0.0000E+00, 0.0000E+00, H] - [ 9.9400E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ 2.16140986E-08, -0.00000000E+00, -0.00000000E+00, ] - [ -2.16140986E-08, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 2.16140986E-08, max: 2.16140986E-08, mean: 2.16140986E-08, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.47486932 2 2.00000 1.47486932 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -6.95799800280636E-01 0.00000000000000E+00 0.00000000000000E+00 6.95799800280636E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -9.93999714686623E-02 0.00000000000000E+00 0.00000000000000E+00 9.93999714686623E-02 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.16141E-08 1.24789E-08 (free atoms) 2.16140986271310E-08 -0.00000000000000E+00 -0.00000000000000E+00 -2.16140986271310E-08 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) -1.51298690389917E-07 -0.00000000000000E+00 -0.00000000000000E+00 1.51298690389917E-07 0.00000000000000E+00 0.00000000000000E+00 Total energy (etotal) [Ha]= -1.14390682246572E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-1.67856E-08 Relative =-1.46740E-08 At Broyd/MD step 3, gradients are converged : max grad (force/stress) = 2.1614E-08 < tolmxf= 5.0000E-05 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.382E-18; max= 10.382E-18 reduced coordinates (array xred) for 2 atoms -0.099399971469 0.000000000000 0.000000000000 0.099399971469 0.000000000000 0.000000000000 rms dE/dt= 8.7352E-08; max dE/dt= 1.5130E-07; dE/dt below (all hartree) 1 -0.000000151299 0.000000000000 0.000000000000 2 0.000000151299 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.36820139604999 0.00000000000000 0.00000000000000 2 0.36820139604999 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.00000002161410 -0.00000000000000 -0.00000000000000 2 -0.00000002161410 -0.00000000000000 -0.00000000000000 frms,max,avg= 1.2478906E-08 2.1614099E-08 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000111144155 -0.00000000000000 -0.00000000000000 2 -0.00000111144155 -0.00000000000000 -0.00000000000000 frms,max,avg= 6.4169108E-07 1.1114415E-06 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.000000000000 5.000000000000 5.000000000000 bohr = 3.704240460130 2.645886042950 2.645886042950 angstroms prteigrs : about to open file t60o_DS7_EIG Fermi (or HOMO) energy (hartree) = -0.33269 Average Vxc (hartree)= -0.20300 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.33269 --- !EnergyTerms iteration_state : {dtset: 7, itime: 3, icycle: 1, } comment : Components of total free energy in Hartree kinetic : 1.02849369484038E+00 hartree : 4.26134004235412E-01 xc : -6.50432393781163E-01 Ewald energy : -2.52363981874363E-01 psp_core : 9.59703539458021E-04 local_psp : -1.69669784942544E+00 non_local_psp : 0.00000000000000E+00 total_energy : -1.14390682246572E+00 total_energy_eV : -3.11272876461876E+01 band_energy : -6.65373057960477E-01 ... rms coord change= 3.6759E-05 atom, delta coord (reduced): 1 0.000063668638 0.000000000000 0.000000000000 2 -0.000063668638 0.000000000000 0.000000000000 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.46052427E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 9.69375246E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 9.69375246E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -2.2407E+00 GPa] - sigma(1 1)= 1.01812122E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 2.85199996E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 2.85199996E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 8 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 8, } dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 984, } cutoff_energies: {ecut: 24.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 0.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 2, optcell: 0, iscf: 7, paral_kgb: 0, } ... find_getdtset : getxred/=0, take data from output of dataset with index 7. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000 R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000 R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000 Unit cell volume ucvol= 1.7500000E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 32 24 24 ecut(hartree)= 24.000 => boxcut(ratio)= 2.07291 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/1h.pspnc - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/1h.pspnc - Troullier-Martins psp for element H Thu Oct 27 17:28:54 EDT 1994 - 1.00000 1.00000 940714 znucl, zion, pspdat 1 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 7.740 11.990 0 1.5855604 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg Note: local psp for atom with Z= 1.0 pspatm : epsatm= 0.04198703 --- l ekb(1:nproj) --> pspatm: atomic psp has been read and splines computed -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 984.000 984.000 ================================================================================ === [ionmov= 2] Broyden-Fletcher-Goldfard-Shanno method (forces) ================================================================================ --- Iteration: (1/5) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 8, itime: 1, icycle: 1, } solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, } tolerances: {toldff: 5.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1409441159113 -1.141E+00 3.576E-05 2.515E+01 1.688E-02 1.688E-02 ETOT 2 -1.1436148050308 -2.671E-03 9.616E-09 4.918E+00 1.040E-02 6.478E-03 ETOT 3 -1.1440269124346 -4.121E-04 3.462E-06 6.692E-02 7.433E-03 9.551E-04 ETOT 4 -1.1440406386703 -1.373E-05 1.371E-07 8.579E-04 1.436E-03 4.805E-04 ETOT 5 -1.1440409641207 -3.255E-07 3.052E-09 5.157E-05 2.228E-04 2.577E-04 ETOT 6 -1.1440409794519 -1.533E-08 6.658E-11 7.492E-07 3.512E-05 2.928E-04 ETOT 7 -1.1440409796878 -2.359E-10 1.939E-12 4.674E-09 6.532E-06 2.994E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.83603341E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 9.84611713E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 9.84611719E-05 sigma(2 1)= 0.00000000E+00 scprqt: WARNING - nstep= 7 was not enough SCF cycles to converge; maximum force difference= 6.532E-06 exceeds toldff= 5.000E-06 --- !ResultsGS iteration_state: {dtset: 8, itime: 1, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 7.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 5.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 5.0000000, ] lattice_lengths: [ 7.00000, 5.00000, 5.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.7500000E+02 convergence: {deltae: -2.359E-10, res2: 4.674E-09, residm: 1.939E-12, diffor: 6.532E-06, } etotal : -1.14404098E+00 entropy : 0.00000000E+00 fermie : -3.32744607E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 3.83603341E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 9.84611713E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 9.84611719E-05, ] pressure_GPa: -2.3074E+00 xred : - [ -9.9400E-02, 0.0000E+00, 0.0000E+00, H] - [ 9.9400E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ 2.99364498E-04, -0.00000000E+00, -0.00000000E+00, ] - [ -2.99364498E-04, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 2.99364498E-04, max: 2.99364498E-04, mean: 2.99364498E-04, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.47202818 2 2.00000 1.47202818 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -6.95799800280636E-01 0.00000000000000E+00 0.00000000000000E+00 6.95799800280636E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -9.93999714686623E-02 0.00000000000000E+00 0.00000000000000E+00 9.93999714686623E-02 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.99364E-04 1.72838E-04 (free atoms) 2.99364498176155E-04 -0.00000000000000E+00 -0.00000000000000E+00 -2.99364498176155E-04 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) -2.09555148723308E-03 -0.00000000000000E+00 -0.00000000000000E+00 2.09555148723308E-03 0.00000000000000E+00 0.00000000000000E+00 Total energy (etotal) [Ha]= -1.14404097968778E+00 --- Iteration: (2/5) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 8, itime: 2, icycle: 1, } solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, } tolerances: {toldff: 5.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1440410927965 -1.144E+00 7.099E-13 2.820E-05 1.553E-04 1.441E-04 ETOT 2 -1.1440411008970 -8.101E-09 2.270E-14 3.276E-06 2.349E-05 1.206E-04 ETOT 3 -1.1440411018723 -9.753E-10 7.236E-12 5.241E-09 1.165E-05 1.089E-04 ETOT 4 -1.1440411018733 -1.048E-12 9.692E-15 2.661E-11 2.327E-08 1.090E-04 ETOT 5 -1.1440411018734 -4.308E-14 3.546E-17 9.435E-12 2.007E-08 1.089E-04 At SCF step 5, forces are converged : for the second time, max diff in force= 2.007E-08 < toldff= 5.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.68177903E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 9.84299175E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 9.84299174E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 8, itime: 2, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 7.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 5.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 5.0000000, ] lattice_lengths: [ 7.00000, 5.00000, 5.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.7500000E+02 convergence: {deltae: -4.308E-14, res2: 9.435E-12, residm: 3.546E-17, diffor: 2.007E-08, } etotal : -1.14404110E+00 entropy : 0.00000000E+00 fermie : -3.32808776E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 3.68177903E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 9.84299175E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 9.84299174E-05, ] pressure_GPa: -2.2917E+00 xred : - [ -9.9357E-02, 0.0000E+00, 0.0000E+00, H] - [ 9.9357E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ 1.08933934E-04, -0.00000000E+00, -0.00000000E+00, ] - [ -1.08933934E-04, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 1.08933934E-04, max: 1.08933934E-04, mean: 1.08933934E-04, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.47223143 2 2.00000 1.47223143 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -6.95500435782460E-01 0.00000000000000E+00 0.00000000000000E+00 6.95500435782460E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -9.93572051117800E-02 0.00000000000000E+00 0.00000000000000E+00 9.93572051117800E-02 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.08934E-04 6.28930E-05 (free atoms) 1.08933933896109E-04 -0.00000000000000E+00 -0.00000000000000E+00 -1.08933933896109E-04 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) -7.62537537272766E-04 -0.00000000000000E+00 -0.00000000000000E+00 7.62537537272766E-04 0.00000000000000E+00 0.00000000000000E+00 Total energy (etotal) [Ha]= -1.14404110187336E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-1.22186E-07 Relative =-1.06802E-07 --- Iteration: (3/5) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 8, itime: 3, icycle: 1, } solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, } tolerances: {toldff: 5.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1440411175230 -1.144E+00 2.337E-13 9.289E-06 8.886E-05 2.007E-05 ETOT 2 -1.1440411201925 -2.670E-09 7.478E-15 1.079E-06 1.348E-05 6.585E-06 ETOT 3 -1.1440411205138 -3.214E-10 2.384E-12 1.716E-09 6.688E-06 1.029E-07 ETOT 4 -1.1440411205142 -3.491E-13 3.187E-15 8.766E-12 1.340E-08 8.954E-08 ETOT 5 -1.1440411205142 1.110E-14 1.155E-17 3.120E-12 1.147E-08 1.010E-07 At SCF step 5, forces are converged : for the second time, max diff in force= 1.147E-08 < toldff= 5.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.59329806E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 9.84105997E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 9.84105997E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 8, itime: 3, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 7.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 5.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 5.0000000, ] lattice_lengths: [ 7.00000, 5.00000, 5.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.7500000E+02 convergence: {deltae: 1.110E-14, res2: 3.120E-12, residm: 1.155E-17, diffor: 1.147E-08, } etotal : -1.14404112E+00 entropy : 0.00000000E+00 fermie : -3.32846917E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 3.59329806E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 9.84105997E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 9.84105997E-05, ] pressure_GPa: -2.2826E+00 xred : - [ -9.9333E-02, 0.0000E+00, 0.0000E+00, H] - [ 9.9333E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -1.01004818E-07, -0.00000000E+00, -0.00000000E+00, ] - [ 1.01004818E-07, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 1.01004818E-07, max: 1.01004818E-07, mean: 1.01004818E-07, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.47234816 2 2.00000 1.47234816 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -6.95329187261623E-01 0.00000000000000E+00 0.00000000000000E+00 6.95329187261623E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -9.93327410373747E-02 0.00000000000000E+00 0.00000000000000E+00 9.93327410373747E-02 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.01005E-07 5.83152E-08 (free atoms) -1.01004818334543E-07 -0.00000000000000E+00 -0.00000000000000E+00 1.01004818334543E-07 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) 7.07033728341798E-07 0.00000000000000E+00 0.00000000000000E+00 -7.07033728341798E-07 -0.00000000000000E+00 -0.00000000000000E+00 Total energy (etotal) [Ha]= -1.14404112051418E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-1.86408E-08 Relative =-1.62938E-08 At Broyd/MD step 3, gradients are converged : max grad (force/stress) = 1.0100E-07 < tolmxf= 5.0000E-05 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 11.547E-18; max= 11.547E-18 reduced coordinates (array xred) for 2 atoms -0.099332741037 0.000000000000 0.000000000000 0.099332741037 0.000000000000 0.000000000000 rms dE/dt= 4.0821E-07; max dE/dt= 7.0703E-07; dE/dt below (all hartree) 1 0.000000707034 0.000000000000 0.000000000000 2 -0.000000707034 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.36795235836626 0.00000000000000 0.00000000000000 2 0.36795235836626 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.00000010100482 -0.00000000000000 -0.00000000000000 2 0.00000010100482 -0.00000000000000 -0.00000000000000 frms,max,avg= 5.8315159E-08 1.0100482E-07 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000519387615 -0.00000000000000 -0.00000000000000 2 0.00000519387615 -0.00000000000000 -0.00000000000000 frms,max,avg= 2.9986858E-06 5.1938762E-06 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.000000000000 5.000000000000 5.000000000000 bohr = 3.704240460130 2.645886042950 2.645886042950 angstroms prteigrs : about to open file t60o_DS8_EIG Fermi (or HOMO) energy (hartree) = -0.33285 Average Vxc (hartree)= -0.20296 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.33285 --- !EnergyTerms iteration_state : {dtset: 8, itime: 3, icycle: 1, } comment : Components of total free energy in Hartree kinetic : 1.02916614966821E+00 hartree : 4.26481923434225E-01 xc : -6.50602713774208E-01 Ewald energy : -2.51883570691666E-01 psp_core : 9.59703539458021E-04 local_psp : -1.69816261269020E+00 non_local_psp : 0.00000000000000E+00 total_energy : -1.14404112051418E+00 total_energy_eV : -3.11309420819359E+01 band_energy : -6.65693834304820E-01 ... rms coord change= 3.8816E-05 atom, delta coord (reduced): 1 0.000067230431 0.000000000000 0.000000000000 2 -0.000067230431 0.000000000000 0.000000000000 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.59329806E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 9.84105997E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 9.84105997E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -2.2826E+00 GPa] - sigma(1 1)= 1.05718461E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 2.89533932E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 2.89533932E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 9 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 9, } dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 1242, } cutoff_energies: {ecut: 28.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 0.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 2, optcell: 0, iscf: 7, paral_kgb: 0, } ... find_getdtset : getxred/=0, take data from output of dataset with index 8. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000 R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000 R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000 Unit cell volume ucvol= 1.7500000E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 24 24 ecut(hartree)= 28.000 => boxcut(ratio)= 2.01510 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/1h.pspnc - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/1h.pspnc - Troullier-Martins psp for element H Thu Oct 27 17:28:54 EDT 1994 - 1.00000 1.00000 940714 znucl, zion, pspdat 1 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 7.740 11.990 0 1.5855604 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg Note: local psp for atom with Z= 1.0 pspatm : epsatm= 0.04198703 --- l ekb(1:nproj) --> pspatm: atomic psp has been read and splines computed -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 1242.000 1242.000 ================================================================================ === [ionmov= 2] Broyden-Fletcher-Goldfard-Shanno method (forces) ================================================================================ --- Iteration: (1/5) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 9, itime: 1, icycle: 1, } solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, } tolerances: {toldff: 5.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1410369711948 -1.141E+00 1.459E-04 2.829E+01 1.677E-02 1.677E-02 ETOT 2 -1.1437455817858 -2.709E-03 5.794E-09 5.546E+00 1.039E-02 6.374E-03 ETOT 3 -1.1441570360671 -4.115E-04 3.471E-06 7.542E-02 7.337E-03 9.623E-04 ETOT 4 -1.1441708278747 -1.379E-05 1.328E-07 8.942E-04 1.406E-03 4.438E-04 ETOT 5 -1.1441710973881 -2.695E-07 1.677E-09 9.182E-06 1.607E-04 2.830E-04 ETOT 6 -1.1441710982779 -8.898E-10 5.833E-12 3.243E-08 5.918E-06 2.889E-04 ETOT 7 -1.1441710982849 -7.047E-12 3.766E-14 2.399E-09 6.975E-07 2.883E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.66953361E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 9.78047006E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 9.78046996E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 9, itime: 1, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 7.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 5.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 5.0000000, ] lattice_lengths: [ 7.00000, 5.00000, 5.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.7500000E+02 convergence: {deltae: -7.047E-12, res2: 2.399E-09, residm: 3.766E-14, diffor: 6.975E-07, } etotal : -1.14417110E+00 entropy : 0.00000000E+00 fermie : -3.32892980E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 3.66953361E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 9.78047006E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 9.78046996E-05, ] pressure_GPa: -2.2782E+00 xred : - [ -9.9333E-02, 0.0000E+00, 0.0000E+00, H] - [ 9.9333E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ 2.88251980E-04, -0.00000000E+00, -0.00000000E+00, ] - [ -2.88251980E-04, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 2.88251980E-04, max: 2.88251980E-04, mean: 2.88251980E-04, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.47942896 2 2.00000 1.47942896 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -6.95329187261623E-01 0.00000000000000E+00 0.00000000000000E+00 6.95329187261623E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -9.93327410373747E-02 0.00000000000000E+00 0.00000000000000E+00 9.93327410373747E-02 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.88252E-04 1.66422E-04 (free atoms) 2.88251979848805E-04 -0.00000000000000E+00 -0.00000000000000E+00 -2.88251979848805E-04 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) -2.01776385894163E-03 -0.00000000000000E+00 -0.00000000000000E+00 2.01776385894163E-03 0.00000000000000E+00 0.00000000000000E+00 Total energy (etotal) [Ha]= -1.14417109828492E+00 --- Iteration: (2/5) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 9, itime: 2, icycle: 1, } solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, } tolerances: {toldff: 5.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1441712030602 -1.144E+00 6.770E-13 2.951E-05 1.500E-04 1.383E-04 ETOT 2 -1.1441712105979 -7.538E-09 2.121E-14 3.427E-06 2.251E-05 1.158E-04 ETOT 3 -1.1441712115054 -9.075E-10 6.759E-12 5.470E-09 1.117E-05 1.046E-04 ETOT 4 -1.1441712115064 -1.015E-12 9.081E-15 2.795E-11 1.715E-08 1.046E-04 ETOT 5 -1.1441712115064 -2.376E-14 3.269E-17 9.934E-12 1.935E-08 1.046E-04 At SCF step 5, forces are converged : for the second time, max diff in force= 1.935E-08 < toldff= 5.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.52043462E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 9.77733153E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 9.77733152E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 9, itime: 2, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 7.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 5.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 5.0000000, ] lattice_lengths: [ 7.00000, 5.00000, 5.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.7500000E+02 convergence: {deltae: -2.376E-14, res2: 9.934E-12, residm: 3.269E-17, diffor: 1.935E-08, } etotal : -1.14417121E+00 entropy : 0.00000000E+00 fermie : -3.32957046E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 3.52043462E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 9.77733153E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 9.77733152E-05, ] pressure_GPa: -2.2630E+00 xred : - [ -9.9292E-02, 0.0000E+00, 0.0000E+00, H] - [ 9.9292E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ 1.04622992E-04, -0.00000000E+00, -0.00000000E+00, ] - [ -1.04622992E-04, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 1.04622992E-04, max: 1.04622992E-04, mean: 1.04622992E-04, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.48026466 2 2.00000 1.48026466 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -6.95040935281774E-01 0.00000000000000E+00 0.00000000000000E+00 6.95040935281774E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -9.92915621831106E-02 0.00000000000000E+00 0.00000000000000E+00 9.92915621831106E-02 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.04623E-04 6.04041E-05 (free atoms) 1.04622992237122E-04 -0.00000000000000E+00 -0.00000000000000E+00 -1.04622992237122E-04 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) -7.32360945659856E-04 -0.00000000000000E+00 -0.00000000000000E+00 7.32360945659856E-04 0.00000000000000E+00 0.00000000000000E+00 Total energy (etotal) [Ha]= -1.14417121150643E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-1.13222E-07 Relative =-9.89551E-08 --- Iteration: (3/5) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 9, itime: 3, icycle: 1, } solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, } tolerances: {toldff: 5.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1441712259165 -1.144E+00 2.209E-13 9.620E-06 8.551E-05 1.911E-05 ETOT 2 -1.1441712283751 -2.459E-09 6.916E-15 1.117E-06 1.286E-05 6.256E-06 ETOT 3 -1.1441712286712 -2.960E-10 2.205E-12 1.778E-09 6.379E-06 1.228E-07 ETOT 4 -1.1441712286714 -2.642E-13 2.955E-15 9.070E-12 9.723E-09 1.131E-07 ETOT 5 -1.1441712286715 -4.019E-14 1.060E-17 3.230E-12 1.104E-08 1.241E-07 At SCF step 5, forces are converged : for the second time, max diff in force= 1.104E-08 < toldff= 5.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.43530311E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 9.77546853E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 9.77546852E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 9, itime: 3, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 7.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 5.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 5.0000000, ] lattice_lengths: [ 7.00000, 5.00000, 5.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.7500000E+02 convergence: {deltae: -4.019E-14, res2: 3.230E-12, residm: 1.060E-17, diffor: 1.104E-08, } etotal : -1.14417123E+00 entropy : 0.00000000E+00 fermie : -3.32993687E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 3.43530311E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 9.77546853E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 9.77546852E-05, ] pressure_GPa: -2.2543E+00 xred : - [ -9.9268E-02, 0.0000E+00, 0.0000E+00, H] - [ 9.9268E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -1.24090062E-07, -0.00000000E+00, -0.00000000E+00, ] - [ 1.24090062E-07, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 1.24090062E-07, max: 1.24090062E-07, mean: 1.24090062E-07, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.48037589 2 2.00000 1.48037589 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -6.94876703125172E-01 0.00000000000000E+00 0.00000000000000E+00 6.94876703125172E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -9.92681004464532E-02 0.00000000000000E+00 0.00000000000000E+00 9.92681004464532E-02 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.24090E-07 7.16434E-08 (free atoms) -1.24090062289053E-07 -0.00000000000000E+00 -0.00000000000000E+00 1.24090062289053E-07 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) 8.68630436023371E-07 0.00000000000000E+00 0.00000000000000E+00 -8.68630436023371E-07 -0.00000000000000E+00 -0.00000000000000E+00 Total energy (etotal) [Ha]= -1.14417122867147E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-1.71650E-08 Relative =-1.50022E-08 At Broyd/MD step 3, gradients are converged : max grad (force/stress) = 1.2409E-07 < tolmxf= 5.0000E-05 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.599E-18; max= 10.599E-18 reduced coordinates (array xred) for 2 atoms -0.099268100446 0.000000000000 0.000000000000 0.099268100446 0.000000000000 0.000000000000 rms dE/dt= 5.0150E-07; max dE/dt= 8.6863E-07; dE/dt below (all hartree) 1 0.000000868630 0.000000000000 0.000000000000 2 -0.000000868630 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.36771291407400 0.00000000000000 0.00000000000000 2 0.36771291407400 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.00000012409006 -0.00000000000000 -0.00000000000000 2 0.00000012409006 -0.00000000000000 -0.00000000000000 frms,max,avg= 7.1643431E-08 1.2409006E-07 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000638096702 -0.00000000000000 -0.00000000000000 2 0.00000638096702 -0.00000000000000 -0.00000000000000 frms,max,avg= 3.6840530E-06 6.3809670E-06 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.000000000000 5.000000000000 5.000000000000 bohr = 3.704240460130 2.645886042950 2.645886042950 angstroms prteigrs : about to open file t60o_DS9_EIG Fermi (or HOMO) energy (hartree) = -0.33299 Average Vxc (hartree)= -0.20292 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.33299 --- !EnergyTerms iteration_state : {dtset: 9, itime: 3, icycle: 1, } comment : Components of total free energy in Hartree kinetic : 1.02986269154876E+00 hartree : 4.26836791230586E-01 xc : -6.50778509044343E-01 Ewald energy : -2.51421033630619E-01 psp_core : 9.59703539458021E-04 local_psp : -1.69963087231531E+00 non_local_psp : 0.00000000000000E+00 total_energy : -1.14417122867147E+00 total_energy_eV : -3.11344825049472E+01 band_energy : -6.65987373425019E-01 ... rms coord change= 3.7320E-05 atom, delta coord (reduced): 1 0.000064640591 0.000000000000 0.000000000000 2 -0.000064640591 0.000000000000 0.000000000000 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.43530311E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 9.77546853E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 9.77546852E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -2.2543E+00 GPa] - sigma(1 1)= 1.01070090E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 2.87604165E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 2.87604165E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 10 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 10, } dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 1510, } cutoff_energies: {ecut: 32.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 0.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 2, optcell: 0, iscf: 7, paral_kgb: 0, } ... find_getdtset : getxred/=0, take data from output of dataset with index 9. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000 R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000 R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000 Unit cell volume ucvol= 1.7500000E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 27 27 ecut(hartree)= 32.000 => boxcut(ratio)= 2.01960 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/1h.pspnc - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/1h.pspnc - Troullier-Martins psp for element H Thu Oct 27 17:28:54 EDT 1994 - 1.00000 1.00000 940714 znucl, zion, pspdat 1 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 7.740 11.990 0 1.5855604 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg Note: local psp for atom with Z= 1.0 pspatm : epsatm= 0.04198703 --- l ekb(1:nproj) --> pspatm: atomic psp has been read and splines computed -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 1510.000 1510.000 ================================================================================ === [ionmov= 2] Broyden-Fletcher-Goldfard-Shanno method (forces) ================================================================================ --- Iteration: (1/5) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 10, itime: 1, icycle: 1, } solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, } tolerances: {toldff: 5.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1410883175772 -1.141E+00 1.675E-04 3.588E+01 1.641E-02 1.641E-02 ETOT 2 -1.1438110944701 -2.723E-03 7.386E-09 7.022E+00 1.017E-02 6.238E-03 ETOT 3 -1.1442235535349 -4.125E-04 3.481E-06 9.555E-02 7.359E-03 1.121E-03 ETOT 4 -1.1442373266536 -1.377E-05 1.332E-07 1.103E-03 1.411E-03 2.902E-04 ETOT 5 -1.1442375973413 -2.707E-07 1.779E-09 1.493E-05 1.661E-04 1.240E-04 ETOT 6 -1.1442375988360 -1.495E-09 5.809E-12 4.979E-08 9.977E-06 1.340E-04 ETOT 7 -1.1442375988474 -1.141E-11 7.639E-14 1.243E-09 9.133E-07 1.331E-04 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.38635686E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 9.64648012E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 9.64648008E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 10, itime: 1, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 7.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 5.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 5.0000000, ] lattice_lengths: [ 7.00000, 5.00000, 5.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.7500000E+02 convergence: {deltae: -1.141E-11, res2: 1.243E-09, residm: 7.639E-14, diffor: 9.133E-07, } etotal : -1.14423760E+00 entropy : 0.00000000E+00 fermie : -3.33013292E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 3.38635686E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 9.64648012E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 9.64648008E-05, ] pressure_GPa: -2.2242E+00 xred : - [ -9.9268E-02, 0.0000E+00, 0.0000E+00, H] - [ 9.9268E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ 1.33095404E-04, -0.00000000E+00, -0.00000000E+00, ] - [ -1.33095404E-04, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 1.33095404E-04, max: 1.33095404E-04, mean: 1.33095404E-04, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.47536474 2 2.00000 1.47536474 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -6.94876703125172E-01 0.00000000000000E+00 0.00000000000000E+00 6.94876703125172E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -9.92681004464532E-02 0.00000000000000E+00 0.00000000000000E+00 9.92681004464532E-02 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.33095E-04 7.68427E-05 (free atoms) 1.33095403510394E-04 -0.00000000000000E+00 -0.00000000000000E+00 -1.33095403510394E-04 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) -9.31667824572757E-04 -0.00000000000000E+00 -0.00000000000000E+00 9.31667824572757E-04 0.00000000000000E+00 0.00000000000000E+00 Total energy (etotal) [Ha]= -1.14423759884740E+00 --- Iteration: (2/5) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 10, itime: 2, icycle: 1, } solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, } tolerances: {toldff: 5.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1442376211693 -1.144E+00 1.466E-13 7.979E-06 6.930E-05 6.380E-05 ETOT 2 -1.1442376227808 -1.611E-09 4.546E-15 9.264E-07 1.043E-05 5.337E-05 ETOT 3 -1.1442376229748 -1.940E-10 1.447E-12 1.473E-09 5.174E-06 4.819E-05 ETOT 4 -1.1442376229750 -2.007E-13 1.954E-15 7.513E-12 9.250E-09 4.820E-05 ETOT 5 -1.1442376229750 -4.041E-14 6.931E-18 2.680E-12 8.916E-09 4.819E-05 At SCF step 5, forces are converged : for the second time, max diff in force= 8.916E-09 < toldff= 5.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.31736134E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 9.64488855E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 9.64488855E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 10, itime: 2, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 7.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 5.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 5.0000000, ] lattice_lengths: [ 7.00000, 5.00000, 5.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.7500000E+02 convergence: {deltae: -4.041E-14, res2: 2.680E-12, residm: 6.931E-18, diffor: 8.916E-09, } etotal : -1.14423762E+00 entropy : 0.00000000E+00 fermie : -3.33043174E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 3.31736134E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 9.64488855E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 9.64488855E-05, ] pressure_GPa: -2.2171E+00 xred : - [ -9.9249E-02, 0.0000E+00, 0.0000E+00, H] - [ 9.9249E-02, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ 4.81930544E-05, -0.00000000E+00, -0.00000000E+00, ] - [ -4.81930544E-05, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 4.81930544E-05, max: 4.81930544E-05, mean: 4.81930544E-05, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.47545513 2 2.00000 1.47545513 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -6.94743607721662E-01 0.00000000000000E+00 0.00000000000000E+00 6.94743607721662E-01 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) -9.92490868173802E-02 0.00000000000000E+00 0.00000000000000E+00 9.92490868173802E-02 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.81931E-05 2.78243E-05 (free atoms) 4.81930543776672E-05 -0.00000000000000E+00 -0.00000000000000E+00 -4.81930543776672E-05 -0.00000000000000E+00 -0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) -3.37351380643671E-04 -0.00000000000000E+00 -0.00000000000000E+00 3.37351380643671E-04 0.00000000000000E+00 0.00000000000000E+00 Total energy (etotal) [Ha]= -1.14423762297500E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-2.41276E-08 Relative =-2.10862E-08 At Broyd/MD step 2, gradients are converged : max grad (force/stress) = 4.8193E-05 < tolmxf= 5.0000E-05 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 69.313E-19; max= 69.313E-19 reduced coordinates (array xred) for 2 atoms -0.099249086817 0.000000000000 0.000000000000 0.099249086817 0.000000000000 0.000000000000 rms dE/dt= 1.9477E-04; max dE/dt= 3.3735E-04; dE/dt below (all hartree) 1 -0.000337351381 0.000000000000 0.000000000000 2 0.000337351381 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.36764248301989 0.00000000000000 0.00000000000000 2 0.36764248301989 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.00004819305438 -0.00000000000000 -0.00000000000000 2 -0.00004819305438 -0.00000000000000 -0.00000000000000 frms,max,avg= 2.7824273E-05 4.8193054E-05 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00247818628763 -0.00000000000000 -0.00000000000000 2 -0.00247818628763 -0.00000000000000 -0.00000000000000 frms,max,avg= 1.4307815E-03 2.4781863E-03 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.000000000000 5.000000000000 5.000000000000 bohr = 3.704240460130 2.645886042950 2.645886042950 angstroms prteigrs : about to open file t60o_DS10_EIG Fermi (or HOMO) energy (hartree) = -0.33304 Average Vxc (hartree)= -0.20291 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.33304 --- !EnergyTerms iteration_state : {dtset: 10, itime: 2, icycle: 1, } comment : Components of total free energy in Hartree kinetic : 1.03013457803745E+00 hartree : 4.26960196009535E-01 xc : -6.50840961656325E-01 Ewald energy : -2.51284863081648E-01 psp_core : 9.59703539458021E-04 local_psp : -1.70016627582346E+00 non_local_psp : 0.00000000000000E+00 total_energy : -1.14423762297500E+00 total_energy_eV : -3.11362891858266E+01 band_energy : -6.66086348849191E-01 ... rms coord change= 1.0978E-05 atom, delta coord (reduced): 1 0.000019013629 0.000000000000 0.000000000000 2 -0.000019013629 0.000000000000 0.000000000000 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.31736134E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 9.64488855E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 9.64488855E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -2.2171E+00 GPa] - sigma(1 1)= 9.76001239E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 2.83762370E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 2.83762370E+00 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 7.0000000000E+00 5.0000000000E+00 5.0000000000E+00 Bohr amu 1.00794000E+00 densfor_pred 1 diemac 1.00000000E+00 diemix 5.00000000E-01 ecut1 6.00000000E+00 Hartree ecut2 8.00000000E+00 Hartree ecut3 1.00000000E+01 Hartree ecut4 1.20000000E+01 Hartree ecut5 1.40000000E+01 Hartree ecut6 1.60000000E+01 Hartree ecut7 2.00000000E+01 Hartree ecut8 2.40000000E+01 Hartree ecut9 2.80000000E+01 Hartree ecut10 3.20000000E+01 Hartree etotal1 -1.1198882762E+00 etotal2 -1.1342365280E+00 etotal3 -1.1408119924E+00 etotal4 -1.1429194754E+00 etotal5 -1.1436214388E+00 etotal6 -1.1438311242E+00 etotal7 -1.1439068225E+00 etotal8 -1.1440411205E+00 etotal9 -1.1441712287E+00 etotal10 -1.1442376230E+00 fcart1 2.1699300732E-06 -0.0000000000E+00 -0.0000000000E+00 -2.1699300732E-06 -0.0000000000E+00 -0.0000000000E+00 fcart2 7.4251655750E-06 -0.0000000000E+00 -0.0000000000E+00 -7.4251655750E-06 -0.0000000000E+00 -0.0000000000E+00 fcart3 -9.4682385282E-06 -0.0000000000E+00 -0.0000000000E+00 9.4682385282E-06 -0.0000000000E+00 -0.0000000000E+00 fcart4 -8.2270628557E-07 -0.0000000000E+00 -0.0000000000E+00 8.2270628557E-07 -0.0000000000E+00 -0.0000000000E+00 fcart5 -9.8966925163E-08 -0.0000000000E+00 -0.0000000000E+00 9.8966925163E-08 -0.0000000000E+00 -0.0000000000E+00 fcart6 1.0903293670E-07 -0.0000000000E+00 -0.0000000000E+00 -1.0903293670E-07 -0.0000000000E+00 -0.0000000000E+00 fcart7 2.1614098627E-08 -0.0000000000E+00 -0.0000000000E+00 -2.1614098627E-08 -0.0000000000E+00 -0.0000000000E+00 fcart8 -1.0100481833E-07 -0.0000000000E+00 -0.0000000000E+00 1.0100481833E-07 -0.0000000000E+00 -0.0000000000E+00 fcart9 -1.2409006229E-07 -0.0000000000E+00 -0.0000000000E+00 1.2409006229E-07 -0.0000000000E+00 -0.0000000000E+00 fcart10 4.8193054378E-05 -0.0000000000E+00 -0.0000000000E+00 -4.8193054378E-05 -0.0000000000E+00 -0.0000000000E+00 - fftalg 312 getxred -1 ionmov 2 jdtset 1 2 3 4 5 6 7 8 9 10 kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01 kptopt 0 P mkmem 1 natom 2 nband 1 ndtset 10 ngfft1 16 12 12 ngfft2 18 15 15 ngfft3 20 16 16 ngfft4 24 16 16 ngfft5 24 18 18 ngfft6 27 20 20 ngfft7 30 24 24 ngfft8 32 24 24 ngfft9 36 24 24 ngfft10 36 27 27 nkpt 1 nline 3 nstep 7 nsym 8 ntime 5 ntypat 1 occ 2.000000 occopt 0 optforces 1 spgroup 47 strten1 1.2128361660E-04 4.2430399073E-04 4.2430399069E-04 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten2 9.9269660912E-05 2.6824089774E-04 2.6824089770E-04 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten3 7.9136388051E-05 1.7080990924E-04 1.7080990919E-04 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten4 5.1239573967E-05 1.2891826683E-04 1.2891826678E-04 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten5 3.6957848707E-05 1.0826964606E-04 1.0826964601E-04 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten6 3.2616030723E-05 9.7763966024E-05 9.7763965978E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten7 3.4605242651E-05 9.6937524640E-05 9.6937524595E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten8 3.5932980586E-05 9.8410599725E-05 9.8410599680E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten9 3.4353031079E-05 9.7754685260E-05 9.7754685215E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten10 3.3173613431E-05 9.6448885546E-05 9.6448885501E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 toldff 5.00000000E-06 typat 1 1 xangst1 -3.7907507052E-01 0.0000000000E+00 0.0000000000E+00 3.7907507052E-01 0.0000000000E+00 0.0000000000E+00 xangst2 -3.7085030351E-01 0.0000000000E+00 0.0000000000E+00 3.7085030351E-01 0.0000000000E+00 0.0000000000E+00 xangst3 -3.6925984934E-01 0.0000000000E+00 0.0000000000E+00 3.6925984934E-01 0.0000000000E+00 0.0000000000E+00 xangst4 -3.6879691315E-01 0.0000000000E+00 0.0000000000E+00 3.6879691315E-01 0.0000000000E+00 0.0000000000E+00 xangst5 -3.6861809660E-01 0.0000000000E+00 0.0000000000E+00 3.6861809660E-01 0.0000000000E+00 0.0000000000E+00 xangst6 -3.6843724000E-01 0.0000000000E+00 0.0000000000E+00 3.6843724000E-01 0.0000000000E+00 0.0000000000E+00 xangst7 -3.6820139605E-01 0.0000000000E+00 0.0000000000E+00 3.6820139605E-01 0.0000000000E+00 0.0000000000E+00 xangst8 -3.6795235837E-01 0.0000000000E+00 0.0000000000E+00 3.6795235837E-01 0.0000000000E+00 0.0000000000E+00 xangst9 -3.6771291407E-01 0.0000000000E+00 0.0000000000E+00 3.6771291407E-01 0.0000000000E+00 0.0000000000E+00 xangst10 -3.6764248302E-01 0.0000000000E+00 0.0000000000E+00 3.6764248302E-01 0.0000000000E+00 0.0000000000E+00 xcart1 -7.1634806708E-01 0.0000000000E+00 0.0000000000E+00 7.1634806708E-01 0.0000000000E+00 0.0000000000E+00 xcart2 -7.0080550994E-01 0.0000000000E+00 0.0000000000E+00 7.0080550994E-01 0.0000000000E+00 0.0000000000E+00 xcart3 -6.9779998712E-01 0.0000000000E+00 0.0000000000E+00 6.9779998712E-01 0.0000000000E+00 0.0000000000E+00 xcart4 -6.9692516450E-01 0.0000000000E+00 0.0000000000E+00 6.9692516450E-01 0.0000000000E+00 0.0000000000E+00 xcart5 -6.9658725019E-01 0.0000000000E+00 0.0000000000E+00 6.9658725019E-01 0.0000000000E+00 0.0000000000E+00 xcart6 -6.9624548075E-01 0.0000000000E+00 0.0000000000E+00 6.9624548075E-01 0.0000000000E+00 0.0000000000E+00 xcart7 -6.9579980028E-01 0.0000000000E+00 0.0000000000E+00 6.9579980028E-01 0.0000000000E+00 0.0000000000E+00 xcart8 -6.9532918726E-01 0.0000000000E+00 0.0000000000E+00 6.9532918726E-01 0.0000000000E+00 0.0000000000E+00 xcart9 -6.9487670313E-01 0.0000000000E+00 0.0000000000E+00 6.9487670313E-01 0.0000000000E+00 0.0000000000E+00 xcart10 -6.9474360772E-01 0.0000000000E+00 0.0000000000E+00 6.9474360772E-01 0.0000000000E+00 0.0000000000E+00 xred1 -1.0233543815E-01 0.0000000000E+00 0.0000000000E+00 1.0233543815E-01 0.0000000000E+00 0.0000000000E+00 xred2 -1.0011507285E-01 0.0000000000E+00 0.0000000000E+00 1.0011507285E-01 0.0000000000E+00 0.0000000000E+00 xred3 -9.9685712446E-02 0.0000000000E+00 0.0000000000E+00 9.9685712446E-02 0.0000000000E+00 0.0000000000E+00 xred4 -9.9560737786E-02 0.0000000000E+00 0.0000000000E+00 9.9560737786E-02 0.0000000000E+00 0.0000000000E+00 xred5 -9.9512464313E-02 0.0000000000E+00 0.0000000000E+00 9.9512464313E-02 0.0000000000E+00 0.0000000000E+00 xred6 -9.9463640107E-02 0.0000000000E+00 0.0000000000E+00 9.9463640107E-02 0.0000000000E+00 0.0000000000E+00 xred7 -9.9399971469E-02 0.0000000000E+00 0.0000000000E+00 9.9399971469E-02 0.0000000000E+00 0.0000000000E+00 xred8 -9.9332741037E-02 0.0000000000E+00 0.0000000000E+00 9.9332741037E-02 0.0000000000E+00 0.0000000000E+00 xred9 -9.9268100446E-02 0.0000000000E+00 0.0000000000E+00 9.9268100446E-02 0.0000000000E+00 0.0000000000E+00 xred10 -9.9249086817E-02 0.0000000000E+00 0.0000000000E+00 9.9249086817E-02 0.0000000000E+00 0.0000000000E+00 znucl 1.00000 ================================================================================ The spacegroup number, the magnetic point group, and/or the number of symmetries have changed between the initial recognition based on the input file and a postprocessing based on the final acell, rprim, and xred. More details in the log file. - Timing analysis has been suppressed with timopt=0 ================================================================================ Suggested references for the acknowledgment of ABINIT usage. The users of ABINIT have little formal obligations with respect to the ABINIT group (those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt). However, it is common practice in the scientific literature, to acknowledge the efforts of people that have made the research possible. In this spirit, please find below suggested citations of work written by ABINIT developers, corresponding to implementations inside of ABINIT that you have used in the present run. Note also that it will be of great value to readers of publications presenting these results, to read papers enabling them to understand the theoretical formalism and details of the ABINIT implementation. For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments. - - [1] The Abinit project: Impact, environment and recent developments. - Computer Phys. Comm. 248, 107042 (2020). - X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken, - J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval, - G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier, - J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras, - D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet, - W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins, - H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon, - S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent, - M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig - Comment: the fifth generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. - is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020 - - [2] ABINIT: Overview, and focus on selected capabilities - J. Chem. Phys. 152, 124102 (2020). - A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet, - J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval, - G.Brunin, D.Caliste, M.Cote, - J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras, - D.R.Hamann, G.Hautier, F.Jollet, G. Jomard, - A.Martin, - H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes, - S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent, - M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze. - Comment: a global overview of ABINIT, with focus on selected capabilities . - Note that a version of this paper, that is not formatted for J. Chem. Phys - is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020 - - [3] Recent developments in the ABINIT software package. - Computer Phys. Comm. 205, 106 (2016). - X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt, - C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval - D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro, - B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi, - Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux, - A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins, - M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese, - A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent, - M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor, - B.Xu, A.Zhou, J.W.Zwanziger. - Comment: the fourth generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. - is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016 - - And optionally: - - [4] ABINIT: First-principles approach of materials and nanosystem properties. - Computer Phys. Comm. 180, 2582-2615 (2009). - X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval, - D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi - S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet, - M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf, - M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger - Comment: the third generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. - is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009 - - Proc. 0 individual time (sec): cpu= 6.7 wall= 7.5 ================================================================================ Calculation completed. .Delivered 177 WARNINGs and 45 COMMENTs to log file. +Overall time at end (sec) : cpu= 6.7 wall= 7.5