.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_t88/t88.abi - output file -> t88.abo - root for input files -> t88i - root for output files -> t88o DATASET 1 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 1. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 30 mpssoang = 1 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 258 nfft = 21600 nkpt = 1 ================================================================================ P This job should need less than 6.390 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.167 Mbytes. ================================================================================ DATASET 2 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 2. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 30 mpssoang = 1 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 515 nfft = 21600 nkpt = 1 ================================================================================ P This job should need less than 6.426 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.010 Mbytes ; DEN or POT disk file : 0.167 Mbytes. ================================================================================ DATASET 3 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 3. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 30 mpssoang = 1 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 515 nfft = 21600 nkpt = 1 ================================================================================ P This job should need less than 6.426 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.010 Mbytes ; DEN or POT disk file : 0.167 Mbytes. ================================================================================ DATASET 4 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 4. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 30 mpssoang = 1 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 258 nfft = 21600 nkpt = 1 ================================================================================ P This job should need less than 6.390 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.167 Mbytes. ================================================================================ DATASET 5 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 5. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 30 mpssoang = 1 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 258 nfft = 21600 nkpt = 1 ================================================================================ P This job should need less than 6.390 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.167 Mbytes. ================================================================================ DATASET 6 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 6. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 30 mpssoang = 1 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 515 nfft = 21600 nkpt = 1 ================================================================================ P This job should need less than 6.426 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.010 Mbytes ; DEN or POT disk file : 0.167 Mbytes. ================================================================================ DATASET 7 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 7. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 30 mpssoang = 1 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 515 nfft = 21600 nkpt = 1 ================================================================================ P This job should need less than 6.426 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.010 Mbytes ; DEN or POT disk file : 0.167 Mbytes. ================================================================================ DATASET 8 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 8. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 30 mpssoang = 1 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 258 nfft = 21600 nkpt = 1 ================================================================================ P This job should need less than 6.390 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.167 Mbytes. ================================================================================ DATASET 9 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 9. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 30 mpssoang = 1 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 515 nfft = 21600 nkpt = 1 ================================================================================ P This job should need less than 6.426 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.010 Mbytes ; DEN or POT disk file : 0.167 Mbytes. ================================================================================ DATASET 10 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 10. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 30 mpssoang = 1 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 515 nfft = 21600 nkpt = 1 ================================================================================ P This job should need less than 6.426 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.010 Mbytes ; DEN or POT disk file : 0.167 Mbytes. ================================================================================ DATASET 11 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 11. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 30 mpssoang = 1 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 515 nfft = 21600 nkpt = 1 ================================================================================ P This job should need less than 6.426 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.010 Mbytes ; DEN or POT disk file : 0.167 Mbytes. ================================================================================ DATASET 12 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 12. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 30 mpssoang = 1 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 515 nfft = 21600 nkpt = 1 ================================================================================ P This job should need less than 6.426 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.010 Mbytes ; DEN or POT disk file : 0.167 Mbytes. ================================================================================ DATASET 13 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 13. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 30 mpssoang = 1 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 258 nfft = 21600 nkpt = 1 ================================================================================ P This job should need less than 6.390 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.167 Mbytes. ================================================================================ DATASET 14 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 14. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 30 mpssoang = 1 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 258 nfft = 21600 nkpt = 1 ================================================================================ P This job should need less than 6.390 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.167 Mbytes. ================================================================================ DATASET 15 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 15. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 30 mpssoang = 1 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 258 nfft = 21600 nkpt = 1 ================================================================================ P This job should need less than 6.390 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.167 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 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr amu 1.00794000E+00 diemac 1.00000000E+00 ecut 5.00000000E+00 Hartree - fftalg1 112 - fftalg2 112 - fftalg3 111 - fftalg4 111 - fftalg5 110 - fftalg6 110 - fftalg7 100 - fftalg8 112 - fftalg9 112 - fftalg10 400 - fftalg11 401 - fftalg12 402 - fftalg13 410 - fftalg14 411 - fftalg15 412 getwfk1 0 getwfk2 1 getwfk3 1 getwfk4 1 getwfk5 1 getwfk6 1 getwfk7 1 getwfk8 1 getwfk9 1 getwfk10 1 getwfk11 1 getwfk12 1 getwfk13 1 getwfk14 1 getwfk15 1 intxc 1 istwfk1 2 istwfk2 1 istwfk3 1 istwfk4 2 istwfk5 2 istwfk6 1 istwfk7 1 istwfk8 2 istwfk9 1 istwfk10 1 istwfk11 1 istwfk12 1 istwfk13 2 istwfk14 2 istwfk15 2 jdtset 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 kptopt 0 P mkmem 1 natom 1 nband 1 ndtset 15 ngfft 30 24 30 nkpt 1 nline 3 nstep1 20 nstep2 20 nstep3 20 nstep4 20 nstep5 20 nstep6 20 nstep7 20 nstep8 0 nstep9 0 nstep10 20 nstep11 20 nstep12 20 nstep13 20 nstep14 20 nstep15 20 nsym 1 ntypat 1 occ 1.000000 rprim 1.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 1.0000000000E+00 spgroup 1 tolwfr 1.00000000E-14 typat 1 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. chkinp: Checking input parameters for consistency, jdtset= 11. chkinp: Checking input parameters for consistency, jdtset= 12. chkinp: Checking input parameters for consistency, jdtset= 13. chkinp: Checking input parameters for consistency, jdtset= 14. chkinp: Checking input parameters for consistency, jdtset= 15. ================================================================================ == DATASET 1 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 1, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 258, } cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, } electrons: {nelect: 1.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, 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)= 10.0000000 10.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= -0.1000000 0.1000000 -0.1000000 R(3)= 0.0000000 10.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 4.50000000E+01 6.00000000E+01 4.50000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 24 30 ecut(hartree)= 5.000 => boxcut(ratio)= 2.11212 --- 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 4.19870299E-02 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 515.000 515.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 1, } solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-14, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -0.43453786946282 -4.345E-01 5.969E-05 3.302E+00 ETOT 2 -0.43477043322145 -2.326E-04 1.896E-10 1.225E-02 ETOT 3 -0.43477291973142 -2.487E-06 4.134E-08 1.995E-04 ETOT 4 -0.43477309527151 -1.755E-07 1.467E-09 1.114E-06 ETOT 5 -0.43477309578616 -5.146E-10 4.298E-12 7.104E-09 ETOT 6 -0.43477309578639 -2.345E-13 5.071E-16 1.844E-10 At SCF step 6 max residual= 5.07E-16 < tolwfr= 1.00E-14 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.01068200E-05 sigma(3 2)= 2.03802485E-13 sigma(2 2)= 3.01068213E-05 sigma(3 1)= 2.68985250E-13 sigma(3 3)= 3.01068204E-05 sigma(2 1)= 5.33387816E-13 --- !ResultsGS iteration_state: {dtset: 1, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 10.0000000, ] lattice_lengths: [ 14.14214, 10.00000, 14.14214, ] lattice_angles: [ 45.000, 60.000, 45.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -2.345E-13, res2: 1.844E-10, residm: 5.071E-16, diffor: null, } etotal : -4.34773096E-01 entropy : 0.00000000E+00 fermie : -2.30959291E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 3.01068200E-05, 5.33387816E-13, 2.68985250E-13, ] - [ 5.33387816E-13, 3.01068213E-05, 2.03802485E-13, ] - [ 2.68985250E-13, 2.03802485E-13, 3.01068204E-05, ] pressure_GPa: -8.8577E-01 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 0.65348817 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 50.711E-17; max= 50.711E-17 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 1.3882E-08; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 -0.000000011987 -0.000000011540 -0.000000017357 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 4.470E-11 1.154E-09 5.817E-10 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 2.298E-09 5.934E-08 2.991E-08 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t88o_DS1_EIG Fermi (or HOMO) energy (hartree) = -0.23096 Average Vxc (hartree)= -0.08046 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.23096 --- !EnergyTerms iteration_state : {dtset: 1, } comment : Components of total free energy in Hartree kinetic : 3.39880753786621E-01 hartree : 1.26904872016559E-01 xc : -2.14541127716152E-01 Ewald energy : -1.41864873974031E-01 psp_core : 4.19870298512884E-05 local_psp : -5.45194706929243E-01 non_local_psp : 0.00000000000000E+00 total_energy : -4.34773095786395E-01 total_energy_eV : -1.18307776014441E+01 band_energy : -2.30959290776137E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.01068200E-05 sigma(3 2)= 2.03802485E-13 sigma(2 2)= 3.01068213E-05 sigma(3 1)= 2.68985250E-13 sigma(3 3)= 3.01068204E-05 sigma(2 1)= 5.33387816E-13 -Cartesian components of stress tensor (GPa) [Pressure= -8.8577E-01 GPa] - sigma(1 1)= 8.85773075E-01 sigma(3 2)= 5.99607511E-09 - sigma(2 2)= 8.85773114E-01 sigma(3 1)= 7.91381793E-09 - sigma(3 3)= 8.85773087E-01 sigma(2 1)= 1.56928087E-08 ================================================================================ == DATASET 2 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 2, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 515, } cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, } electrons: {nelect: 1.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 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)= 10.0000000 10.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= -0.1000000 0.1000000 -0.1000000 R(3)= 0.0000000 10.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 4.50000000E+01 6.00000000E+01 4.50000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 24 30 ecut(hartree)= 5.000 => boxcut(ratio)= 2.11212 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t88o_DS1_WFK _setup2: Arith. and geom. avg. npw (full set) are 515.000 515.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 2, } solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-14, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -0.43477309578640 -4.348E-01 8.167E-15 8.269E-31 At SCF step 1 max residual= 8.17E-15 < tolwfr= 1.00E-14 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.01068200E-05 sigma(3 2)= 2.03802448E-13 sigma(2 2)= 3.01068213E-05 sigma(3 1)= 2.68985244E-13 sigma(3 3)= 3.01068204E-05 sigma(2 1)= 5.33387807E-13 --- !ResultsGS iteration_state: {dtset: 2, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 10.0000000, ] lattice_lengths: [ 14.14214, 10.00000, 14.14214, ] lattice_angles: [ 45.000, 60.000, 45.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -4.348E-01, res2: 8.269E-31, residm: 8.167E-15, diffor: null, } etotal : -4.34773096E-01 entropy : 0.00000000E+00 fermie : -2.30959164E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 3.01068200E-05, 5.33387807E-13, 2.68985244E-13, ] - [ 5.33387807E-13, 3.01068213E-05, 2.03802448E-13, ] - [ 2.68985244E-13, 2.03802448E-13, 3.01068204E-05, ] pressure_GPa: -8.8577E-01 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 0.65348817 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 81.666E-16; max= 81.666E-16 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 1.3276E-08; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 -0.000000005899 -0.000000011982 -0.000000018718 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 -6.083E-10 1.198E-09 6.736E-10 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 -3.128E-08 6.161E-08 3.464E-08 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t88o_DS2_EIG Fermi (or HOMO) energy (hartree) = -0.23096 Average Vxc (hartree)= -0.08046 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.23096 --- !EnergyTerms iteration_state : {dtset: 2, } comment : Components of total free energy in Hartree kinetic : 3.39880753786621E-01 hartree : 1.26904872016559E-01 xc : -2.14541127716152E-01 Ewald energy : -1.41864873974031E-01 psp_core : 4.19870298512884E-05 local_psp : -5.45194706929244E-01 non_local_psp : 0.00000000000000E+00 total_energy : -4.34773095786395E-01 total_energy_eV : -1.18307776014441E+01 band_energy : -2.30959164072507E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.01068200E-05 sigma(3 2)= 2.03802448E-13 sigma(2 2)= 3.01068213E-05 sigma(3 1)= 2.68985244E-13 sigma(3 3)= 3.01068204E-05 sigma(2 1)= 5.33387807E-13 -Cartesian components of stress tensor (GPa) [Pressure= -8.8577E-01 GPa] - sigma(1 1)= 8.85773075E-01 sigma(3 2)= 5.99607403E-09 - sigma(2 2)= 8.85773114E-01 sigma(3 1)= 7.91381778E-09 - sigma(3 3)= 8.85773087E-01 sigma(2 1)= 1.56928084E-08 ================================================================================ == DATASET 3 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 3, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 515, } cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, } electrons: {nelect: 1.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 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)= 10.0000000 10.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= -0.1000000 0.1000000 -0.1000000 R(3)= 0.0000000 10.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 4.50000000E+01 6.00000000E+01 4.50000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 24 30 ecut(hartree)= 5.000 => boxcut(ratio)= 2.11212 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t88o_DS1_WFK _setup2: Arith. and geom. avg. npw (full set) are 515.000 515.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 3, } solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-14, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -0.43477309578640 -4.348E-01 8.167E-15 9.486E-31 At SCF step 1 max residual= 8.17E-15 < tolwfr= 1.00E-14 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.01068200E-05 sigma(3 2)= 2.03802446E-13 sigma(2 2)= 3.01068213E-05 sigma(3 1)= 2.68985244E-13 sigma(3 3)= 3.01068204E-05 sigma(2 1)= 5.33387816E-13 --- !ResultsGS iteration_state: {dtset: 3, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 10.0000000, ] lattice_lengths: [ 14.14214, 10.00000, 14.14214, ] lattice_angles: [ 45.000, 60.000, 45.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -4.348E-01, res2: 9.486E-31, residm: 8.167E-15, diffor: null, } etotal : -4.34773096E-01 entropy : 0.00000000E+00 fermie : -2.30959164E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 3.01068200E-05, 5.33387816E-13, 2.68985244E-13, ] - [ 5.33387816E-13, 3.01068213E-05, 2.03802446E-13, ] - [ 2.68985244E-13, 2.03802446E-13, 3.01068204E-05, ] pressure_GPa: -8.8577E-01 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 0.65348817 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 81.666E-16; max= 81.666E-16 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 1.3276E-08; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 -0.000000005899 -0.000000011982 -0.000000018718 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 -6.083E-10 1.198E-09 6.736E-10 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 -3.128E-08 6.161E-08 3.464E-08 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t88o_DS3_EIG Fermi (or HOMO) energy (hartree) = -0.23096 Average Vxc (hartree)= -0.08046 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.23096 --- !EnergyTerms iteration_state : {dtset: 3, } comment : Components of total free energy in Hartree kinetic : 3.39880753786621E-01 hartree : 1.26904872016559E-01 xc : -2.14541127716152E-01 Ewald energy : -1.41864873974031E-01 psp_core : 4.19870298512884E-05 local_psp : -5.45194706929244E-01 non_local_psp : 0.00000000000000E+00 total_energy : -4.34773095786395E-01 total_energy_eV : -1.18307776014441E+01 band_energy : -2.30959164072507E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.01068200E-05 sigma(3 2)= 2.03802446E-13 sigma(2 2)= 3.01068213E-05 sigma(3 1)= 2.68985244E-13 sigma(3 3)= 3.01068204E-05 sigma(2 1)= 5.33387816E-13 -Cartesian components of stress tensor (GPa) [Pressure= -8.8577E-01 GPa] - sigma(1 1)= 8.85773075E-01 sigma(3 2)= 5.99607398E-09 - sigma(2 2)= 8.85773114E-01 sigma(3 1)= 7.91381776E-09 - sigma(3 3)= 8.85773087E-01 sigma(2 1)= 1.56928087E-08 ================================================================================ == DATASET 4 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 4, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 258, } cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, } electrons: {nelect: 1.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 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)= 10.0000000 10.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= -0.1000000 0.1000000 -0.1000000 R(3)= 0.0000000 10.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 4.50000000E+01 6.00000000E+01 4.50000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 24 30 ecut(hartree)= 5.000 => boxcut(ratio)= 2.11212 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t88o_DS1_WFK _setup2: Arith. and geom. avg. npw (full set) are 515.000 515.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 4, } solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-14, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -0.43477309578639 -4.348E-01 8.167E-15 7.885E-31 At SCF step 1 max residual= 8.17E-15 < tolwfr= 1.00E-14 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.01068200E-05 sigma(3 2)= 2.03802471E-13 sigma(2 2)= 3.01068213E-05 sigma(3 1)= 2.68985255E-13 sigma(3 3)= 3.01068204E-05 sigma(2 1)= 5.33387809E-13 --- !ResultsGS iteration_state: {dtset: 4, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 10.0000000, ] lattice_lengths: [ 14.14214, 10.00000, 14.14214, ] lattice_angles: [ 45.000, 60.000, 45.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -4.348E-01, res2: 7.885E-31, residm: 8.167E-15, diffor: null, } etotal : -4.34773096E-01 entropy : 0.00000000E+00 fermie : -2.30959164E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 3.01068200E-05, 5.33387809E-13, 2.68985255E-13, ] - [ 5.33387809E-13, 3.01068213E-05, 2.03802471E-13, ] - [ 2.68985255E-13, 2.03802471E-13, 3.01068204E-05, ] pressure_GPa: -8.8577E-01 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 0.65348817 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 81.666E-16; max= 81.666E-16 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 1.3276E-08; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 -0.000000005899 -0.000000011982 -0.000000018718 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 -6.083E-10 1.198E-09 6.736E-10 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 -3.128E-08 6.161E-08 3.464E-08 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t88o_DS4_EIG Fermi (or HOMO) energy (hartree) = -0.23096 Average Vxc (hartree)= -0.08046 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.23096 --- !EnergyTerms iteration_state : {dtset: 4, } comment : Components of total free energy in Hartree kinetic : 3.39880753786621E-01 hartree : 1.26904872016559E-01 xc : -2.14541127716152E-01 Ewald energy : -1.41864873974031E-01 psp_core : 4.19870298512884E-05 local_psp : -5.45194706929243E-01 non_local_psp : 0.00000000000000E+00 total_energy : -4.34773095786395E-01 total_energy_eV : -1.18307776014441E+01 band_energy : -2.30959164072507E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.01068200E-05 sigma(3 2)= 2.03802471E-13 sigma(2 2)= 3.01068213E-05 sigma(3 1)= 2.68985255E-13 sigma(3 3)= 3.01068204E-05 sigma(2 1)= 5.33387809E-13 -Cartesian components of stress tensor (GPa) [Pressure= -8.8577E-01 GPa] - sigma(1 1)= 8.85773075E-01 sigma(3 2)= 5.99607469E-09 - sigma(2 2)= 8.85773114E-01 sigma(3 1)= 7.91381808E-09 - sigma(3 3)= 8.85773087E-01 sigma(2 1)= 1.56928085E-08 ================================================================================ == DATASET 5 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 5, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 258, } cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, } electrons: {nelect: 1.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 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)= 10.0000000 10.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= -0.1000000 0.1000000 -0.1000000 R(3)= 0.0000000 10.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 4.50000000E+01 6.00000000E+01 4.50000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 24 30 ecut(hartree)= 5.000 => boxcut(ratio)= 2.11212 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t88o_DS1_WFK _setup2: Arith. and geom. avg. npw (full set) are 515.000 515.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 5, } solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-14, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -0.43477309578639 -4.348E-01 8.167E-15 7.885E-31 At SCF step 1 max residual= 8.17E-15 < tolwfr= 1.00E-14 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.01068200E-05 sigma(3 2)= 2.03802471E-13 sigma(2 2)= 3.01068213E-05 sigma(3 1)= 2.68985255E-13 sigma(3 3)= 3.01068204E-05 sigma(2 1)= 5.33387809E-13 --- !ResultsGS iteration_state: {dtset: 5, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 10.0000000, ] lattice_lengths: [ 14.14214, 10.00000, 14.14214, ] lattice_angles: [ 45.000, 60.000, 45.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -4.348E-01, res2: 7.885E-31, residm: 8.167E-15, diffor: null, } etotal : -4.34773096E-01 entropy : 0.00000000E+00 fermie : -2.30959164E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 3.01068200E-05, 5.33387809E-13, 2.68985255E-13, ] - [ 5.33387809E-13, 3.01068213E-05, 2.03802471E-13, ] - [ 2.68985255E-13, 2.03802471E-13, 3.01068204E-05, ] pressure_GPa: -8.8577E-01 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 0.65348817 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 81.666E-16; max= 81.666E-16 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 1.3276E-08; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 -0.000000005899 -0.000000011982 -0.000000018718 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 -6.083E-10 1.198E-09 6.736E-10 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 -3.128E-08 6.161E-08 3.464E-08 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t88o_DS5_EIG Fermi (or HOMO) energy (hartree) = -0.23096 Average Vxc (hartree)= -0.08046 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.23096 --- !EnergyTerms iteration_state : {dtset: 5, } comment : Components of total free energy in Hartree kinetic : 3.39880753786621E-01 hartree : 1.26904872016559E-01 xc : -2.14541127716152E-01 Ewald energy : -1.41864873974031E-01 psp_core : 4.19870298512884E-05 local_psp : -5.45194706929243E-01 non_local_psp : 0.00000000000000E+00 total_energy : -4.34773095786395E-01 total_energy_eV : -1.18307776014441E+01 band_energy : -2.30959164072507E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.01068200E-05 sigma(3 2)= 2.03802471E-13 sigma(2 2)= 3.01068213E-05 sigma(3 1)= 2.68985255E-13 sigma(3 3)= 3.01068204E-05 sigma(2 1)= 5.33387809E-13 -Cartesian components of stress tensor (GPa) [Pressure= -8.8577E-01 GPa] - sigma(1 1)= 8.85773075E-01 sigma(3 2)= 5.99607469E-09 - sigma(2 2)= 8.85773114E-01 sigma(3 1)= 7.91381808E-09 - sigma(3 3)= 8.85773087E-01 sigma(2 1)= 1.56928085E-08 ================================================================================ == DATASET 6 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 6, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 515, } cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, } electrons: {nelect: 1.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 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)= 10.0000000 10.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= -0.1000000 0.1000000 -0.1000000 R(3)= 0.0000000 10.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 4.50000000E+01 6.00000000E+01 4.50000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 24 30 ecut(hartree)= 5.000 => boxcut(ratio)= 2.11212 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t88o_DS1_WFK _setup2: Arith. and geom. avg. npw (full set) are 515.000 515.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 6, } solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-14, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -0.43477309578640 -4.348E-01 8.167E-15 9.486E-31 At SCF step 1 max residual= 8.17E-15 < tolwfr= 1.00E-14 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.01068200E-05 sigma(3 2)= 2.03802446E-13 sigma(2 2)= 3.01068213E-05 sigma(3 1)= 2.68985244E-13 sigma(3 3)= 3.01068204E-05 sigma(2 1)= 5.33387816E-13 --- !ResultsGS iteration_state: {dtset: 6, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 10.0000000, ] lattice_lengths: [ 14.14214, 10.00000, 14.14214, ] lattice_angles: [ 45.000, 60.000, 45.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -4.348E-01, res2: 9.486E-31, residm: 8.167E-15, diffor: null, } etotal : -4.34773096E-01 entropy : 0.00000000E+00 fermie : -2.30959164E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 3.01068200E-05, 5.33387816E-13, 2.68985244E-13, ] - [ 5.33387816E-13, 3.01068213E-05, 2.03802446E-13, ] - [ 2.68985244E-13, 2.03802446E-13, 3.01068204E-05, ] pressure_GPa: -8.8577E-01 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 0.65348817 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 81.666E-16; max= 81.666E-16 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 1.3276E-08; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 -0.000000005899 -0.000000011982 -0.000000018718 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 -6.083E-10 1.198E-09 6.736E-10 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 -3.128E-08 6.161E-08 3.464E-08 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t88o_DS6_EIG Fermi (or HOMO) energy (hartree) = -0.23096 Average Vxc (hartree)= -0.08046 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.23096 --- !EnergyTerms iteration_state : {dtset: 6, } comment : Components of total free energy in Hartree kinetic : 3.39880753786621E-01 hartree : 1.26904872016559E-01 xc : -2.14541127716152E-01 Ewald energy : -1.41864873974031E-01 psp_core : 4.19870298512884E-05 local_psp : -5.45194706929244E-01 non_local_psp : 0.00000000000000E+00 total_energy : -4.34773095786395E-01 total_energy_eV : -1.18307776014441E+01 band_energy : -2.30959164072507E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.01068200E-05 sigma(3 2)= 2.03802446E-13 sigma(2 2)= 3.01068213E-05 sigma(3 1)= 2.68985244E-13 sigma(3 3)= 3.01068204E-05 sigma(2 1)= 5.33387816E-13 -Cartesian components of stress tensor (GPa) [Pressure= -8.8577E-01 GPa] - sigma(1 1)= 8.85773075E-01 sigma(3 2)= 5.99607398E-09 - sigma(2 2)= 8.85773114E-01 sigma(3 1)= 7.91381776E-09 - sigma(3 3)= 8.85773087E-01 sigma(2 1)= 1.56928087E-08 ================================================================================ == DATASET 7 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 7, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 515, } cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, } electrons: {nelect: 1.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 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)= 10.0000000 10.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= -0.1000000 0.1000000 -0.1000000 R(3)= 0.0000000 10.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 4.50000000E+01 6.00000000E+01 4.50000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 24 30 ecut(hartree)= 5.000 => boxcut(ratio)= 2.11212 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t88o_DS1_WFK _setup2: Arith. and geom. avg. npw (full set) are 515.000 515.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 7, } solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-14, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -0.43477309578640 -4.348E-01 8.167E-15 8.755E-31 At SCF step 1 max residual= 8.17E-15 < tolwfr= 1.00E-14 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.01068200E-05 sigma(3 2)= 2.03802448E-13 sigma(2 2)= 3.01068213E-05 sigma(3 1)= 2.68985247E-13 sigma(3 3)= 3.01068204E-05 sigma(2 1)= 5.33387817E-13 --- !ResultsGS iteration_state: {dtset: 7, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 10.0000000, ] lattice_lengths: [ 14.14214, 10.00000, 14.14214, ] lattice_angles: [ 45.000, 60.000, 45.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -4.348E-01, res2: 8.755E-31, residm: 8.167E-15, diffor: null, } etotal : -4.34773096E-01 entropy : 0.00000000E+00 fermie : -2.30959164E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 3.01068200E-05, 5.33387817E-13, 2.68985247E-13, ] - [ 5.33387817E-13, 3.01068213E-05, 2.03802448E-13, ] - [ 2.68985247E-13, 2.03802448E-13, 3.01068204E-05, ] pressure_GPa: -8.8577E-01 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 0.65348817 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 81.666E-16; max= 81.666E-16 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 1.3276E-08; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 -0.000000005899 -0.000000011982 -0.000000018718 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 -6.083E-10 1.198E-09 6.736E-10 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 -3.128E-08 6.161E-08 3.464E-08 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t88o_DS7_EIG Fermi (or HOMO) energy (hartree) = -0.23096 Average Vxc (hartree)= -0.08046 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.23096 --- !EnergyTerms iteration_state : {dtset: 7, } comment : Components of total free energy in Hartree kinetic : 3.39880753786621E-01 hartree : 1.26904872016559E-01 xc : -2.14541127716152E-01 Ewald energy : -1.41864873974031E-01 psp_core : 4.19870298512884E-05 local_psp : -5.45194706929243E-01 non_local_psp : 0.00000000000000E+00 total_energy : -4.34773095786395E-01 total_energy_eV : -1.18307776014441E+01 band_energy : -2.30959164072507E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.01068200E-05 sigma(3 2)= 2.03802448E-13 sigma(2 2)= 3.01068213E-05 sigma(3 1)= 2.68985247E-13 sigma(3 3)= 3.01068204E-05 sigma(2 1)= 5.33387817E-13 -Cartesian components of stress tensor (GPa) [Pressure= -8.8577E-01 GPa] - sigma(1 1)= 8.85773075E-01 sigma(3 2)= 5.99607404E-09 - sigma(2 2)= 8.85773114E-01 sigma(3 1)= 7.91381785E-09 - sigma(3 3)= 8.85773087E-01 sigma(2 1)= 1.56928087E-08 ================================================================================ == DATASET 8 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 8, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 258, } cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, } electrons: {nelect: 1.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 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)= 10.0000000 10.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= -0.1000000 0.1000000 -0.1000000 R(3)= 0.0000000 10.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 4.50000000E+01 6.00000000E+01 4.50000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 24 30 ecut(hartree)= 5.000 => boxcut(ratio)= 2.11212 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t88o_DS1_WFK _setup2: Arith. and geom. avg. npw (full set) are 515.000 515.000 ================================================================================ Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.01068200E-05 sigma(3 2)= 2.03802485E-13 sigma(2 2)= 3.01068213E-05 sigma(3 1)= 2.68985250E-13 sigma(3 3)= 3.01068204E-05 sigma(2 1)= 5.33387816E-13 --- !ResultsGS iteration_state: {dtset: 8, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 10.0000000, ] lattice_lengths: [ 14.14214, 10.00000, 14.14214, ] lattice_angles: [ 45.000, 60.000, 45.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: null, res2: null, residm: null, diffor: null, } etotal : -4.34773096E-01 entropy : 0.00000000E+00 fermie : 0.00000000E+00 cartesian_stress_tensor: # hartree/bohr^3 - [ 3.01068200E-05, 5.33387816E-13, 2.68985250E-13, ] - [ 5.33387816E-13, 3.01068213E-05, 2.03802485E-13, ] - [ 2.68985250E-13, 2.03802485E-13, 3.01068204E-05, ] pressure_GPa: -8.8577E-01 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 0.65348817 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 81.666E-16; max= 81.666E-16 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t88o_DS8_EIG Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.23096 --- !EnergyTerms iteration_state : {dtset: 8, } comment : Components of total free energy in Hartree kinetic : 3.39880753786621E-01 hartree : 1.26904872016559E-01 xc : -2.14541127716152E-01 Ewald energy : -1.41864873974031E-01 psp_core : 4.19870298512884E-05 local_psp : -5.45194706929243E-01 non_local_psp : 0.00000000000000E+00 total_energy : -4.34773095786395E-01 total_energy_eV : -1.18307776014441E+01 band_energy : -2.30959290776137E-01 ... ================================================================================ == DATASET 9 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 9, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 515, } cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, } electrons: {nelect: 1.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 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)= 10.0000000 10.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= -0.1000000 0.1000000 -0.1000000 R(3)= 0.0000000 10.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 4.50000000E+01 6.00000000E+01 4.50000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 24 30 ecut(hartree)= 5.000 => boxcut(ratio)= 2.11212 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t88o_DS1_WFK _setup2: Arith. and geom. avg. npw (full set) are 515.000 515.000 ================================================================================ Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.01068200E-05 sigma(3 2)= 2.03802448E-13 sigma(2 2)= 3.01068213E-05 sigma(3 1)= 2.68985244E-13 sigma(3 3)= 3.01068204E-05 sigma(2 1)= 5.33387807E-13 --- !ResultsGS iteration_state: {dtset: 9, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 10.0000000, ] lattice_lengths: [ 14.14214, 10.00000, 14.14214, ] lattice_angles: [ 45.000, 60.000, 45.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: null, res2: null, residm: null, diffor: null, } etotal : -4.34773096E-01 entropy : 0.00000000E+00 fermie : 0.00000000E+00 cartesian_stress_tensor: # hartree/bohr^3 - [ 3.01068200E-05, 5.33387807E-13, 2.68985244E-13, ] - [ 5.33387807E-13, 3.01068213E-05, 2.03802448E-13, ] - [ 2.68985244E-13, 2.03802448E-13, 3.01068204E-05, ] pressure_GPa: -8.8577E-01 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 0.65348817 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 81.666E-16; max= 81.666E-16 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t88o_DS9_EIG Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.23096 --- !EnergyTerms iteration_state : {dtset: 9, } comment : Components of total free energy in Hartree kinetic : 3.39880753786621E-01 hartree : 1.26904872016559E-01 xc : -2.14541127716152E-01 Ewald energy : -1.41864873974031E-01 psp_core : 4.19870298512884E-05 local_psp : -5.45194706929244E-01 non_local_psp : 0.00000000000000E+00 total_energy : -4.34773095786395E-01 total_energy_eV : -1.18307776014441E+01 band_energy : -2.30959290776137E-01 ... ================================================================================ == DATASET 10 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 10, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 515, } cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, } electrons: {nelect: 1.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 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)= 10.0000000 10.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= -0.1000000 0.1000000 -0.1000000 R(3)= 0.0000000 10.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 4.50000000E+01 6.00000000E+01 4.50000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 24 30 ecut(hartree)= 5.000 => boxcut(ratio)= 2.11212 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t88o_DS1_WFK _setup2: Arith. and geom. avg. npw (full set) are 515.000 515.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 10, } solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-14, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -0.43477309578640 -4.348E-01 8.167E-15 9.832E-31 At SCF step 1 max residual= 8.17E-15 < tolwfr= 1.00E-14 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.01068200E-05 sigma(3 2)= 2.03802452E-13 sigma(2 2)= 3.01068213E-05 sigma(3 1)= 2.68985238E-13 sigma(3 3)= 3.01068204E-05 sigma(2 1)= 5.33387804E-13 --- !ResultsGS iteration_state: {dtset: 10, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 10.0000000, ] lattice_lengths: [ 14.14214, 10.00000, 14.14214, ] lattice_angles: [ 45.000, 60.000, 45.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -4.348E-01, res2: 9.832E-31, residm: 8.167E-15, diffor: null, } etotal : -4.34773096E-01 entropy : 0.00000000E+00 fermie : -2.30959164E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 3.01068200E-05, 5.33387804E-13, 2.68985238E-13, ] - [ 5.33387804E-13, 3.01068213E-05, 2.03802452E-13, ] - [ 2.68985238E-13, 2.03802452E-13, 3.01068204E-05, ] pressure_GPa: -8.8577E-01 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 0.65348817 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 81.666E-16; max= 81.666E-16 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 1.3276E-08; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 -0.000000005899 -0.000000011982 -0.000000018718 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 -6.083E-10 1.198E-09 6.736E-10 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 -3.128E-08 6.161E-08 3.464E-08 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t88o_DS10_EIG Fermi (or HOMO) energy (hartree) = -0.23096 Average Vxc (hartree)= -0.08046 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.23096 --- !EnergyTerms iteration_state : {dtset: 10, } comment : Components of total free energy in Hartree kinetic : 3.39880753786621E-01 hartree : 1.26904872016559E-01 xc : -2.14541127716152E-01 Ewald energy : -1.41864873974031E-01 psp_core : 4.19870298512884E-05 local_psp : -5.45194706929244E-01 non_local_psp : 0.00000000000000E+00 total_energy : -4.34773095786395E-01 total_energy_eV : -1.18307776014441E+01 band_energy : -2.30959164072507E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.01068200E-05 sigma(3 2)= 2.03802452E-13 sigma(2 2)= 3.01068213E-05 sigma(3 1)= 2.68985238E-13 sigma(3 3)= 3.01068204E-05 sigma(2 1)= 5.33387804E-13 -Cartesian components of stress tensor (GPa) [Pressure= -8.8577E-01 GPa] - sigma(1 1)= 8.85773075E-01 sigma(3 2)= 5.99607415E-09 - sigma(2 2)= 8.85773114E-01 sigma(3 1)= 7.91381760E-09 - sigma(3 3)= 8.85773087E-01 sigma(2 1)= 1.56928083E-08 ================================================================================ == DATASET 11 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 11, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 515, } cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, } electrons: {nelect: 1.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 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)= 10.0000000 10.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= -0.1000000 0.1000000 -0.1000000 R(3)= 0.0000000 10.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 4.50000000E+01 6.00000000E+01 4.50000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 24 30 ecut(hartree)= 5.000 => boxcut(ratio)= 2.11212 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t88o_DS1_WFK _setup2: Arith. and geom. avg. npw (full set) are 515.000 515.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 11, } solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-14, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -0.43477309578640 -4.348E-01 8.167E-15 9.832E-31 At SCF step 1 max residual= 8.17E-15 < tolwfr= 1.00E-14 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.01068200E-05 sigma(3 2)= 2.03802452E-13 sigma(2 2)= 3.01068213E-05 sigma(3 1)= 2.68985238E-13 sigma(3 3)= 3.01068204E-05 sigma(2 1)= 5.33387804E-13 --- !ResultsGS iteration_state: {dtset: 11, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 10.0000000, ] lattice_lengths: [ 14.14214, 10.00000, 14.14214, ] lattice_angles: [ 45.000, 60.000, 45.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -4.348E-01, res2: 9.832E-31, residm: 8.167E-15, diffor: null, } etotal : -4.34773096E-01 entropy : 0.00000000E+00 fermie : -2.30959164E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 3.01068200E-05, 5.33387804E-13, 2.68985238E-13, ] - [ 5.33387804E-13, 3.01068213E-05, 2.03802452E-13, ] - [ 2.68985238E-13, 2.03802452E-13, 3.01068204E-05, ] pressure_GPa: -8.8577E-01 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 0.65348817 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 81.666E-16; max= 81.666E-16 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 1.3276E-08; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 -0.000000005899 -0.000000011982 -0.000000018718 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 -6.083E-10 1.198E-09 6.736E-10 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 -3.128E-08 6.161E-08 3.464E-08 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t88o_DS11_EIG Fermi (or HOMO) energy (hartree) = -0.23096 Average Vxc (hartree)= -0.08046 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.23096 --- !EnergyTerms iteration_state : {dtset: 11, } comment : Components of total free energy in Hartree kinetic : 3.39880753786621E-01 hartree : 1.26904872016559E-01 xc : -2.14541127716152E-01 Ewald energy : -1.41864873974031E-01 psp_core : 4.19870298512884E-05 local_psp : -5.45194706929244E-01 non_local_psp : 0.00000000000000E+00 total_energy : -4.34773095786395E-01 total_energy_eV : -1.18307776014441E+01 band_energy : -2.30959164072507E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.01068200E-05 sigma(3 2)= 2.03802452E-13 sigma(2 2)= 3.01068213E-05 sigma(3 1)= 2.68985238E-13 sigma(3 3)= 3.01068204E-05 sigma(2 1)= 5.33387804E-13 -Cartesian components of stress tensor (GPa) [Pressure= -8.8577E-01 GPa] - sigma(1 1)= 8.85773075E-01 sigma(3 2)= 5.99607415E-09 - sigma(2 2)= 8.85773114E-01 sigma(3 1)= 7.91381760E-09 - sigma(3 3)= 8.85773087E-01 sigma(2 1)= 1.56928083E-08 ================================================================================ == DATASET 12 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 12, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 515, } cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, } electrons: {nelect: 1.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 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)= 10.0000000 10.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= -0.1000000 0.1000000 -0.1000000 R(3)= 0.0000000 10.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 4.50000000E+01 6.00000000E+01 4.50000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 24 30 ecut(hartree)= 5.000 => boxcut(ratio)= 2.11212 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t88o_DS1_WFK _setup2: Arith. and geom. avg. npw (full set) are 515.000 515.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 12, } solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-14, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -0.43477309578640 -4.348E-01 8.167E-15 9.832E-31 At SCF step 1 max residual= 8.17E-15 < tolwfr= 1.00E-14 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.01068200E-05 sigma(3 2)= 2.03802452E-13 sigma(2 2)= 3.01068213E-05 sigma(3 1)= 2.68985238E-13 sigma(3 3)= 3.01068204E-05 sigma(2 1)= 5.33387804E-13 --- !ResultsGS iteration_state: {dtset: 12, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 10.0000000, ] lattice_lengths: [ 14.14214, 10.00000, 14.14214, ] lattice_angles: [ 45.000, 60.000, 45.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -4.348E-01, res2: 9.832E-31, residm: 8.167E-15, diffor: null, } etotal : -4.34773096E-01 entropy : 0.00000000E+00 fermie : -2.30959164E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 3.01068200E-05, 5.33387804E-13, 2.68985238E-13, ] - [ 5.33387804E-13, 3.01068213E-05, 2.03802452E-13, ] - [ 2.68985238E-13, 2.03802452E-13, 3.01068204E-05, ] pressure_GPa: -8.8577E-01 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 0.65348817 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 81.666E-16; max= 81.666E-16 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 1.3276E-08; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 -0.000000005899 -0.000000011982 -0.000000018718 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 -6.083E-10 1.198E-09 6.736E-10 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 -3.128E-08 6.161E-08 3.464E-08 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t88o_DS12_EIG Fermi (or HOMO) energy (hartree) = -0.23096 Average Vxc (hartree)= -0.08046 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.23096 --- !EnergyTerms iteration_state : {dtset: 12, } comment : Components of total free energy in Hartree kinetic : 3.39880753786621E-01 hartree : 1.26904872016559E-01 xc : -2.14541127716152E-01 Ewald energy : -1.41864873974031E-01 psp_core : 4.19870298512884E-05 local_psp : -5.45194706929244E-01 non_local_psp : 0.00000000000000E+00 total_energy : -4.34773095786395E-01 total_energy_eV : -1.18307776014441E+01 band_energy : -2.30959164072507E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.01068200E-05 sigma(3 2)= 2.03802452E-13 sigma(2 2)= 3.01068213E-05 sigma(3 1)= 2.68985238E-13 sigma(3 3)= 3.01068204E-05 sigma(2 1)= 5.33387804E-13 -Cartesian components of stress tensor (GPa) [Pressure= -8.8577E-01 GPa] - sigma(1 1)= 8.85773075E-01 sigma(3 2)= 5.99607415E-09 - sigma(2 2)= 8.85773114E-01 sigma(3 1)= 7.91381760E-09 - sigma(3 3)= 8.85773087E-01 sigma(2 1)= 1.56928083E-08 ================================================================================ == DATASET 13 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 13, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 258, } cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, } electrons: {nelect: 1.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 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)= 10.0000000 10.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= -0.1000000 0.1000000 -0.1000000 R(3)= 0.0000000 10.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 4.50000000E+01 6.00000000E+01 4.50000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 24 30 ecut(hartree)= 5.000 => boxcut(ratio)= 2.11212 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t88o_DS1_WFK _setup2: Arith. and geom. avg. npw (full set) are 515.000 515.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 13, } solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-14, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -0.43477309578639 -4.348E-01 8.167E-15 1.122E-30 At SCF step 1 max residual= 8.17E-15 < tolwfr= 1.00E-14 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.01068200E-05 sigma(3 2)= 2.03802471E-13 sigma(2 2)= 3.01068213E-05 sigma(3 1)= 2.68985244E-13 sigma(3 3)= 3.01068204E-05 sigma(2 1)= 5.33387802E-13 --- !ResultsGS iteration_state: {dtset: 13, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 10.0000000, ] lattice_lengths: [ 14.14214, 10.00000, 14.14214, ] lattice_angles: [ 45.000, 60.000, 45.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -4.348E-01, res2: 1.122E-30, residm: 8.167E-15, diffor: null, } etotal : -4.34773096E-01 entropy : 0.00000000E+00 fermie : -2.30959164E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 3.01068200E-05, 5.33387802E-13, 2.68985244E-13, ] - [ 5.33387802E-13, 3.01068213E-05, 2.03802471E-13, ] - [ 2.68985244E-13, 2.03802471E-13, 3.01068204E-05, ] pressure_GPa: -8.8577E-01 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 0.65348817 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 81.666E-16; max= 81.666E-16 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 1.3276E-08; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 -0.000000005899 -0.000000011982 -0.000000018718 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 -6.083E-10 1.198E-09 6.736E-10 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 -3.128E-08 6.161E-08 3.464E-08 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t88o_DS13_EIG Fermi (or HOMO) energy (hartree) = -0.23096 Average Vxc (hartree)= -0.08046 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.23096 --- !EnergyTerms iteration_state : {dtset: 13, } comment : Components of total free energy in Hartree kinetic : 3.39880753786621E-01 hartree : 1.26904872016559E-01 xc : -2.14541127716152E-01 Ewald energy : -1.41864873974031E-01 psp_core : 4.19870298512884E-05 local_psp : -5.45194706929243E-01 non_local_psp : 0.00000000000000E+00 total_energy : -4.34773095786395E-01 total_energy_eV : -1.18307776014441E+01 band_energy : -2.30959164072507E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.01068200E-05 sigma(3 2)= 2.03802471E-13 sigma(2 2)= 3.01068213E-05 sigma(3 1)= 2.68985244E-13 sigma(3 3)= 3.01068204E-05 sigma(2 1)= 5.33387802E-13 -Cartesian components of stress tensor (GPa) [Pressure= -8.8577E-01 GPa] - sigma(1 1)= 8.85773075E-01 sigma(3 2)= 5.99607469E-09 - sigma(2 2)= 8.85773114E-01 sigma(3 1)= 7.91381777E-09 - sigma(3 3)= 8.85773087E-01 sigma(2 1)= 1.56928083E-08 ================================================================================ == DATASET 14 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 14, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 258, } cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, } electrons: {nelect: 1.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 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)= 10.0000000 10.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= -0.1000000 0.1000000 -0.1000000 R(3)= 0.0000000 10.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 4.50000000E+01 6.00000000E+01 4.50000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 24 30 ecut(hartree)= 5.000 => boxcut(ratio)= 2.11212 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t88o_DS1_WFK _setup2: Arith. and geom. avg. npw (full set) are 515.000 515.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 14, } solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-14, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -0.43477309578639 -4.348E-01 8.167E-15 9.279E-31 At SCF step 1 max residual= 8.17E-15 < tolwfr= 1.00E-14 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.01068200E-05 sigma(3 2)= 2.03802491E-13 sigma(2 2)= 3.01068213E-05 sigma(3 1)= 2.68985249E-13 sigma(3 3)= 3.01068204E-05 sigma(2 1)= 5.33387803E-13 --- !ResultsGS iteration_state: {dtset: 14, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 10.0000000, ] lattice_lengths: [ 14.14214, 10.00000, 14.14214, ] lattice_angles: [ 45.000, 60.000, 45.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -4.348E-01, res2: 9.279E-31, residm: 8.167E-15, diffor: null, } etotal : -4.34773096E-01 entropy : 0.00000000E+00 fermie : -2.30959164E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 3.01068200E-05, 5.33387803E-13, 2.68985249E-13, ] - [ 5.33387803E-13, 3.01068213E-05, 2.03802491E-13, ] - [ 2.68985249E-13, 2.03802491E-13, 3.01068204E-05, ] pressure_GPa: -8.8577E-01 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 0.65348817 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 81.666E-16; max= 81.666E-16 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 1.3276E-08; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 -0.000000005899 -0.000000011982 -0.000000018718 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 -6.083E-10 1.198E-09 6.736E-10 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 -3.128E-08 6.161E-08 3.464E-08 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t88o_DS14_EIG Fermi (or HOMO) energy (hartree) = -0.23096 Average Vxc (hartree)= -0.08046 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.23096 --- !EnergyTerms iteration_state : {dtset: 14, } comment : Components of total free energy in Hartree kinetic : 3.39880753786621E-01 hartree : 1.26904872016559E-01 xc : -2.14541127716152E-01 Ewald energy : -1.41864873974031E-01 psp_core : 4.19870298512884E-05 local_psp : -5.45194706929243E-01 non_local_psp : 0.00000000000000E+00 total_energy : -4.34773095786395E-01 total_energy_eV : -1.18307776014441E+01 band_energy : -2.30959164072507E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.01068200E-05 sigma(3 2)= 2.03802491E-13 sigma(2 2)= 3.01068213E-05 sigma(3 1)= 2.68985249E-13 sigma(3 3)= 3.01068204E-05 sigma(2 1)= 5.33387803E-13 -Cartesian components of stress tensor (GPa) [Pressure= -8.8577E-01 GPa] - sigma(1 1)= 8.85773075E-01 sigma(3 2)= 5.99607530E-09 - sigma(2 2)= 8.85773114E-01 sigma(3 1)= 7.91381792E-09 - sigma(3 3)= 8.85773087E-01 sigma(2 1)= 1.56928083E-08 ================================================================================ == DATASET 15 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 15, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 258, } cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, } electrons: {nelect: 1.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 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)= 10.0000000 10.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= -0.1000000 0.1000000 -0.1000000 R(3)= 0.0000000 10.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 4.50000000E+01 6.00000000E+01 4.50000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 24 30 ecut(hartree)= 5.000 => boxcut(ratio)= 2.11212 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t88o_DS1_WFK _setup2: Arith. and geom. avg. npw (full set) are 515.000 515.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 15, } solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-14, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -0.43477309578639 -4.348E-01 8.167E-15 9.279E-31 At SCF step 1 max residual= 8.17E-15 < tolwfr= 1.00E-14 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.01068200E-05 sigma(3 2)= 2.03802491E-13 sigma(2 2)= 3.01068213E-05 sigma(3 1)= 2.68985249E-13 sigma(3 3)= 3.01068204E-05 sigma(2 1)= 5.33387803E-13 --- !ResultsGS iteration_state: {dtset: 15, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 10.0000000, ] lattice_lengths: [ 14.14214, 10.00000, 14.14214, ] lattice_angles: [ 45.000, 60.000, 45.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -4.348E-01, res2: 9.279E-31, residm: 8.167E-15, diffor: null, } etotal : -4.34773096E-01 entropy : 0.00000000E+00 fermie : -2.30959164E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 3.01068200E-05, 5.33387803E-13, 2.68985249E-13, ] - [ 5.33387803E-13, 3.01068213E-05, 2.03802491E-13, ] - [ 2.68985249E-13, 2.03802491E-13, 3.01068204E-05, ] pressure_GPa: -8.8577E-01 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 0.65348817 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 81.666E-16; max= 81.666E-16 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 1.3276E-08; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 -0.000000005899 -0.000000011982 -0.000000018718 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 -6.083E-10 1.198E-09 6.736E-10 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 -3.128E-08 6.161E-08 3.464E-08 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t88o_DS15_EIG Fermi (or HOMO) energy (hartree) = -0.23096 Average Vxc (hartree)= -0.08046 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.23096 --- !EnergyTerms iteration_state : {dtset: 15, } comment : Components of total free energy in Hartree kinetic : 3.39880753786621E-01 hartree : 1.26904872016559E-01 xc : -2.14541127716152E-01 Ewald energy : -1.41864873974031E-01 psp_core : 4.19870298512884E-05 local_psp : -5.45194706929243E-01 non_local_psp : 0.00000000000000E+00 total_energy : -4.34773095786395E-01 total_energy_eV : -1.18307776014441E+01 band_energy : -2.30959164072507E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.01068200E-05 sigma(3 2)= 2.03802491E-13 sigma(2 2)= 3.01068213E-05 sigma(3 1)= 2.68985249E-13 sigma(3 3)= 3.01068204E-05 sigma(2 1)= 5.33387803E-13 -Cartesian components of stress tensor (GPa) [Pressure= -8.8577E-01 GPa] - sigma(1 1)= 8.85773075E-01 sigma(3 2)= 5.99607530E-09 - sigma(2 2)= 8.85773114E-01 sigma(3 1)= 7.91381792E-09 - sigma(3 3)= 8.85773087E-01 sigma(2 1)= 1.56928083E-08 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr amu 1.00794000E+00 diemac 1.00000000E+00 ecut 5.00000000E+00 Hartree etotal1 -4.3477309579E-01 etotal2 -4.3477309579E-01 etotal3 -4.3477309579E-01 etotal4 -4.3477309579E-01 etotal5 -4.3477309579E-01 etotal6 -4.3477309579E-01 etotal7 -4.3477309579E-01 etotal8 -4.3477309579E-01 etotal9 -4.3477309579E-01 etotal10 -4.3477309579E-01 etotal11 -4.3477309579E-01 etotal12 -4.3477309579E-01 etotal13 -4.3477309579E-01 etotal14 -4.3477309579E-01 etotal15 -4.3477309579E-01 fcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart7 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart8 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart9 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart10 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart11 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart12 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart13 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart14 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart15 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 - fftalg1 112 - fftalg2 112 - fftalg3 111 - fftalg4 111 - fftalg5 110 - fftalg6 110 - fftalg7 100 - fftalg8 112 - fftalg9 112 - fftalg10 400 - fftalg11 401 - fftalg12 402 - fftalg13 410 - fftalg14 411 - fftalg15 412 getwfk1 0 getwfk2 1 getwfk3 1 getwfk4 1 getwfk5 1 getwfk6 1 getwfk7 1 getwfk8 1 getwfk9 1 getwfk10 1 getwfk11 1 getwfk12 1 getwfk13 1 getwfk14 1 getwfk15 1 intxc 1 istwfk1 2 istwfk2 1 istwfk3 1 istwfk4 2 istwfk5 2 istwfk6 1 istwfk7 1 istwfk8 2 istwfk9 1 istwfk10 1 istwfk11 1 istwfk12 1 istwfk13 2 istwfk14 2 istwfk15 2 jdtset 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 kptopt 0 P mkmem 1 natom 1 nband 1 ndtset 15 ngfft 30 24 30 nkpt 1 nline 3 nstep1 20 nstep2 20 nstep3 20 nstep4 20 nstep5 20 nstep6 20 nstep7 20 nstep8 0 nstep9 0 nstep10 20 nstep11 20 nstep12 20 nstep13 20 nstep14 20 nstep15 20 nsym 1 ntypat 1 occ 1.000000 rprim 1.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 1.0000000000E+00 spgroup 1 strten1 3.0106819954E-05 3.0106821266E-05 3.0106820365E-05 2.0380248495E-13 2.6898524952E-13 5.3338781580E-13 strten2 3.0106819954E-05 3.0106821266E-05 3.0106820365E-05 2.0380244827E-13 2.6898524422E-13 5.3338780731E-13 strten3 3.0106819954E-05 3.0106821266E-05 3.0106820365E-05 2.0380244639E-13 2.6898524373E-13 5.3338781608E-13 strten4 3.0106819954E-05 3.0106821266E-05 3.0106820365E-05 2.0380247059E-13 2.6898525455E-13 5.3338780911E-13 strten5 3.0106819954E-05 3.0106821266E-05 3.0106820365E-05 2.0380247059E-13 2.6898525455E-13 5.3338780911E-13 strten6 3.0106819954E-05 3.0106821266E-05 3.0106820365E-05 2.0380244639E-13 2.6898524373E-13 5.3338781608E-13 strten7 3.0106819954E-05 3.0106821266E-05 3.0106820365E-05 2.0380244841E-13 2.6898524682E-13 5.3338781674E-13 strten8 3.0106819954E-05 3.0106821266E-05 3.0106820365E-05 2.0380248495E-13 2.6898524952E-13 5.3338781580E-13 strten9 3.0106819954E-05 3.0106821266E-05 3.0106820365E-05 2.0380244827E-13 2.6898524422E-13 5.3338780731E-13 strten10 3.0106819954E-05 3.0106821266E-05 3.0106820365E-05 2.0380245228E-13 2.6898523822E-13 5.3338780420E-13 strten11 3.0106819954E-05 3.0106821266E-05 3.0106820365E-05 2.0380245228E-13 2.6898523822E-13 5.3338780420E-13 strten12 3.0106819954E-05 3.0106821266E-05 3.0106820365E-05 2.0380245228E-13 2.6898523822E-13 5.3338780420E-13 strten13 3.0106819954E-05 3.0106821266E-05 3.0106820365E-05 2.0380247065E-13 2.6898524411E-13 5.3338780250E-13 strten14 3.0106819954E-05 3.0106821266E-05 3.0106820365E-05 2.0380249135E-13 2.6898524914E-13 5.3338780280E-13 strten15 3.0106819954E-05 3.0106821266E-05 3.0106820365E-05 2.0380249135E-13 2.6898524914E-13 5.3338780280E-13 tolwfr 1.00000000E-14 typat 1 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= 1.7 wall= 2.1 ================================================================================ Calculation completed. .Delivered 19 WARNINGs and 98 COMMENTs to log file. +Overall time at end (sec) : cpu= 1.7 wall= 2.1