.Version 9.3.1 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 : Tue 10 Nov 2020. - ( at 22h46 ) - input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/TestBot_MPI4/mpiio_t24_MPI4/t24.in - output file -> t24_MPI4.out - root for input files -> t24_MPI4i - root for output files -> t24_MPI4o Symmetries : space group R-3 m (#166); Bravais hR (rhombohedral) ================================================================================ Values of the parameters that define the memory need of the present run intxc = 0 ionmov = 3 iscf = 17 lmnmax = 8 lnmax = 4 mgfft = 18 mpssoang = 2 mqgrid = 3001 natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1 nsym = 12 n1xccc = 1 ntypat = 1 occopt = 7 xclevel = 1 - mband = 12 mffmem = 1 mkmem = 15 mpw = 163 nfft = 2916 nkpt = 30 Pmy_natom= 1 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 36 nfftf = 23328 ================================================================================ P This job should need less than 9.056 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 1.793 Mbytes ; DEN or POT disk file : 0.180 Mbytes. ================================================================================ -------------------------------------------------------------------------------- ------------- Echo of variables that govern the present computation ------------ -------------------------------------------------------------------------------- - - outvars: echo of selected default values - iomode0 = 0 , fftalg0 =312 , wfoptalg0 = 10 - - outvars: echo of global parameters not present in the input file - max_nthreads = 0 - -outvars: echo values of preprocessed input variables -------- - iomode 1 acell 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr amu 1.20110000E+01 chksymtnons 0 densfor_pred 6 diemac 1.20000000E+01 dilatmx 1.10000000E+00 ecut 1.50000000E+01 Hartree ecutsm 5.00000000E-01 Hartree enunit 2 - fftalg 312 ionmov 3 kpt -1.25000000E-01 -2.50000000E-01 0.00000000E+00 -1.25000000E-01 -1.25000000E-01 1.25000000E-01 -1.25000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 -3.75000000E-01 0.00000000E+00 -1.25000000E-01 -3.75000000E-01 1.25000000E-01 -2.50000000E-01 -2.50000000E-01 1.25000000E-01 -1.25000000E-01 -2.50000000E-01 2.50000000E-01 -1.25000000E-01 -1.25000000E-01 3.75000000E-01 -1.25000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 3.75000000E-01 0.00000000E+00 -3.75000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 1.25000000E-01 -3.75000000E-01 -3.75000000E-01 1.25000000E-01 -2.50000000E-01 -3.75000000E-01 2.50000000E-01 -1.25000000E-01 -3.75000000E-01 3.75000000E-01 -2.50000000E-01 -2.50000000E-01 3.75000000E-01 -1.25000000E-01 -2.50000000E-01 5.00000000E-01 -1.25000000E-01 -1.25000000E-01 -3.75000000E-01 -1.25000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 5.00000000E-01 1.25000000E-01 -3.75000000E-01 5.00000000E-01 2.50000000E-01 -3.75000000E-01 -3.75000000E-01 3.75000000E-01 -2.50000000E-01 -3.75000000E-01 5.00000000E-01 -1.25000000E-01 -3.75000000E-01 -3.75000000E-01 -2.50000000E-01 -2.50000000E-01 -3.75000000E-01 -1.25000000E-01 -2.50000000E-01 -2.50000000E-01 -1.25000000E-01 -1.25000000E-01 -1.25000000E-01 -3.75000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 5.00000000E-01 3.75000000E-01 -3.75000000E-01 -3.75000000E-01 -3.75000000E-01 kptrlatt 4 -4 4 -4 4 4 -4 -4 4 kptrlen 2.80000000E+01 P mkmem 15 natom 2 nband 12 ngfft 18 18 18 ngfftdg 36 36 36 nkpt 30 nblock_lobpcg 12 - npfft 2 - np_spkpt 2 nstep 5 nsym 12 ntime 3 ntypat 1 occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 occopt 7 optcell 1 optforces 1 paral_kgb 1 pawecutdg 5.00000000E+01 Hartree pawmixdg 1 rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 spgroup 166 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 tnons 0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000 0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000 0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000 0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000 0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000 0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000 toldff 1.20000000E-07 tolmxf 1.00000000E-05 tsmear 1.00000000E-03 Hartree typat 1 1 useylm 1 wfoptalg 114 wtk 0.04688 0.02344 0.04688 0.04688 0.04688 0.02344 0.04688 0.02344 0.04688 0.04688 0.04688 0.04688 0.02344 0.04688 0.04688 0.02344 0.04688 0.02344 0.02344 0.02344 0.04688 0.02344 0.04688 0.02344 0.02344 0.02344 0.00781 0.02344 0.02344 0.00781 xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 8.1493290123E-01 8.1493290123E-01 8.1493290123E-01 xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.5400000000E+00 1.5400000000E+00 1.5400000000E+00 xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.2000000000E-01 2.2000000000E-01 2.2000000000E-01 znucl 6.00000 ================================================================================ chkinp: Checking input parameters for consistency. ================================================================================ == DATASET 1 ================================================================== - mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 1, } dimensions: {natom: 2, nkpt: 30, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 163, } cutoff_energies: {ecut: 15.0, pawecutdg: 50.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-03, } meta: {optdriver: 0, ionmov: 3, optcell: 1, iscf: 17, paral_kgb: 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)= 0.0000000 3.5000000 3.5000000 G(1)= -0.1428571 0.1428571 0.1428571 R(2)= 3.5000000 0.0000000 3.5000000 G(2)= 0.1428571 -0.1428571 0.1428571 R(3)= 3.5000000 3.5000000 0.0000000 G(3)= 0.1428571 0.1428571 -0.1428571 Unit cell volume ucvol= 8.5750000E+01 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18 ecut(hartree)= 18.150 => boxcut(ratio)= 1.90205 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36 ecut(hartree)= 60.500 => boxcut(ratio)= 2.07719 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/6c_lda.paw - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk_rel2dev/tests/Psps_for_tests/6c_lda.paw - Paw atomic data extracted from US-psp (D.Vanderbilt): carbon - 6.00000 4.00000 20041014 znucl, zion, pspdat 7 2 1 0 467 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well Pseudopotential format is: paw2 basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1 Spheres core radius: rc_sph= 1.11201554 4 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 467 , AA= 0.41313E-03 BB= 0.16949E-01 - mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 532 , AA= 0.41313E-03 BB= 0.16949E-01 - mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 520 , AA= 0.41313E-03 BB= 0.16949E-01 - mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 596 , AA= 0.41313E-03 BB= 0.16949E-01 Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2 Radius for shape functions = sphere core radius Radial grid used for partial waves is grid 1 Radial grid used for projectors is grid 2 Radial grid used for (t)core density is grid 3 Radial grid used for Vloc is grid 4 Compensation charge density is taken into account in XC energy/potential pspatm: atomic psp has been read and splines computed 4.71224288E+01 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 159.641 159.632 ================================================================================ === [ionmov= 3] Broyden-Fletcher-Goldfard-Shanno method (forces,Tot energy) ================================================================================ --- Iteration: (1/3) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 1, itime: 1, icycle: 1, } solver: {iscf: 17, nstep: 5, nline: 4, wfoptalg: 114, } tolerances: {toldff: 1.20E-07, } ... iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -11.494304453796 -1.149E+01 6.969E-05 1.617E+01 7.670E-02 7.670E-02 ETOT 2 -11.475207363295 1.910E-02 1.727E-08 1.205E+00 5.511E-03 8.221E-02 ETOT 3 -11.473684300773 1.523E-03 8.070E-07 1.295E-02 1.264E-03 8.347E-02 ETOT 4 -11.473678373966 5.927E-06 1.289E-08 1.353E-04 1.267E-04 8.334E-02 ETOT 5 -11.473678379952 -5.987E-09 1.069E-10 4.259E-06 4.054E-06 8.335E-02 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.20688402E-03 sigma(3 2)= -1.31966365E-04 sigma(2 2)= 1.20688402E-03 sigma(3 1)= -1.31966365E-04 sigma(3 3)= 1.20688402E-03 sigma(2 1)= -1.31966365E-04 scprqt: WARNING - nstep= 5 was not enough SCF cycles to converge; maximum force difference= 4.054E-06 exceeds toldff= 1.200E-07 --- !ResultsGS iteration_state: {dtset: 1, itime: 1, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 3.5000000, 3.5000000, ] - [ 3.5000000, 0.0000000, 3.5000000, ] - [ 3.5000000, 3.5000000, 0.0000000, ] lattice_lengths: [ 4.94975, 4.94975, 4.94975, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 8.5750000E+01 convergence: {deltae: -5.987E-09, res2: 4.259E-06, residm: 1.069E-10, diffor: 4.054E-06, } etotal : -1.14736784E+01 entropy : 0.00000000E+00 fermie : 4.52709258E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.20688402E-03, -1.31966365E-04, -1.31966365E-04, ] - [ -1.31966365E-04, 1.20688402E-03, -1.31966365E-04, ] - [ -1.31966365E-04, -1.31966365E-04, 1.20688402E-03, ] pressure_GPa: -3.5508E+01 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C] - [ 2.2000E-01, 2.2000E-01, 2.2000E-01, C] cartesian_forces: # hartree/bohr - [ -8.33479188E-02, -8.33479188E-02, -8.33479188E-02, ] - [ 8.33479188E-02, 8.33479188E-02, 8.33479188E-02, ] force_length_stats: {min: 1.44362830E-01, max: 1.44362830E-01, mean: 1.44362830E-01, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.11202 1.26162120 2 1.11202 1.27090300 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.223643631497694 Compensation charge over fine fft grid = 0.223607060147417 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.49091 0.59227 0.00002 0.00002 0.00002 0.00004 0.00004 0.00004 0.59227 0.71153 0.00001 0.00001 0.00001 0.00003 0.00003 0.00003 0.00002 0.00001 -0.08612 -0.00011 -0.00011 -0.08644 -0.00013 -0.00013 0.00002 0.00001 -0.00011 -0.08612 -0.00011 -0.00013 -0.08644 -0.00013 0.00002 0.00001 -0.00011 -0.00011 -0.08612 -0.00013 -0.00013 -0.08644 0.00004 0.00003 -0.08644 -0.00013 -0.00013 -0.08257 -0.00015 -0.00015 0.00004 0.00003 -0.00013 -0.08644 -0.00013 -0.00015 -0.08257 -0.00015 0.00004 0.00003 -0.00013 -0.00013 -0.08644 -0.00015 -0.00015 -0.08257 Atom # 2 0.49091 0.59227 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004 0.59227 0.71153 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00002 -0.00001 -0.08612 -0.00011 -0.00011 -0.08644 -0.00013 -0.00013 -0.00002 -0.00001 -0.00011 -0.08612 -0.00011 -0.00013 -0.08644 -0.00013 -0.00002 -0.00001 -0.00011 -0.00011 -0.08612 -0.00013 -0.00013 -0.08644 -0.00004 -0.00003 -0.08644 -0.00013 -0.00013 -0.08257 -0.00015 -0.00015 -0.00004 -0.00003 -0.00013 -0.08644 -0.00013 -0.00015 -0.08257 -0.00015 -0.00004 -0.00003 -0.00013 -0.00013 -0.08644 -0.00015 -0.00015 -0.08257 Total pseudopotential strength Dij (eV): Atom # 1 13.35834 16.11651 0.00056 0.00056 0.00056 0.00099 0.00099 0.00099 16.11651 19.36175 0.00039 0.00039 0.00039 0.00086 0.00086 0.00086 0.00056 0.00039 -2.34352 -0.00286 -0.00286 -2.35225 -0.00343 -0.00343 0.00056 0.00039 -0.00286 -2.34352 -0.00286 -0.00343 -2.35225 -0.00343 0.00056 0.00039 -0.00286 -0.00286 -2.34352 -0.00343 -0.00343 -2.35225 0.00099 0.00086 -2.35225 -0.00343 -0.00343 -2.24671 -0.00409 -0.00409 0.00099 0.00086 -0.00343 -2.35225 -0.00343 -0.00409 -2.24671 -0.00409 0.00099 0.00086 -0.00343 -0.00343 -2.35225 -0.00409 -0.00409 -2.24671 Atom # 2 13.35834 16.11651 -0.00056 -0.00056 -0.00056 -0.00099 -0.00099 -0.00099 16.11651 19.36175 -0.00039 -0.00039 -0.00039 -0.00086 -0.00086 -0.00086 -0.00056 -0.00039 -2.34352 -0.00286 -0.00286 -2.35225 -0.00343 -0.00343 -0.00056 -0.00039 -0.00286 -2.34352 -0.00286 -0.00343 -2.35225 -0.00343 -0.00056 -0.00039 -0.00286 -0.00286 -2.34352 -0.00343 -0.00343 -2.35225 -0.00099 -0.00086 -2.35225 -0.00343 -0.00343 -2.24671 -0.00409 -0.00409 -0.00099 -0.00086 -0.00343 -2.35225 -0.00343 -0.00409 -2.24671 -0.00409 -0.00099 -0.00086 -0.00343 -0.00343 -2.35225 -0.00409 -0.00409 -2.24671 Augmentation waves occupancies Rhoij: Atom # 1 1.77199 -0.15727 -0.17082 -0.17082 -0.17082 0.08231 0.08231 0.08231 -0.15727 0.05233 0.03801 0.03801 0.03801 -0.01318 -0.01318 -0.01318 -0.17082 0.03801 1.87323 0.23645 0.23645 -0.42318 -0.10517 -0.10517 -0.17082 0.03801 0.23645 1.87323 0.23645 -0.10517 -0.42318 -0.10517 -0.17082 0.03801 0.23645 0.23645 1.87323 -0.10517 -0.10517 -0.42318 0.08231 -0.01318 -0.42318 -0.10517 -0.10517 0.14634 0.03432 0.03432 0.08231 -0.01318 -0.10517 -0.42318 -0.10517 0.03432 0.14634 0.03432 0.08231 -0.01318 -0.10517 -0.10517 -0.42318 0.03432 0.03432 0.14634 Atom # 2 1.77199 -0.15727 0.17082 0.17082 0.17082 -0.08231 -0.08231 -0.08231 -0.15727 0.05233 -0.03801 -0.03801 -0.03801 0.01318 0.01318 0.01318 0.17082 -0.03801 1.87323 0.23645 0.23645 -0.42318 -0.10517 -0.10517 0.17082 -0.03801 0.23645 1.87323 0.23645 -0.10517 -0.42318 -0.10517 0.17082 -0.03801 0.23645 0.23645 1.87323 -0.10517 -0.10517 -0.42318 -0.08231 0.01318 -0.42318 -0.10517 -0.10517 0.14634 0.03432 0.03432 -0.08231 0.01318 -0.10517 -0.42318 -0.10517 0.03432 0.14634 0.03432 -0.08231 0.01318 -0.10517 -0.10517 -0.42318 0.03432 0.03432 0.14634 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 1.54000000000000E+00 1.54000000000000E+00 1.54000000000000E+00 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 2.20000000000000E-01 2.20000000000000E-01 2.20000000000000E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 8.33479E-02 8.33479E-02 (free atoms) -8.33479188144940E-02 -8.33479188144940E-02 -8.33479188144940E-02 8.33479188144940E-02 8.33479188144940E-02 8.33479188144940E-02 Gradient of E wrt nuclear positions in reduced coordinates (gred) 5.83435431701458E-01 5.83435431701458E-01 5.83435431701458E-01 -5.83435431701458E-01 -5.83435431701458E-01 -5.83435431701458E-01 Scale of Primitive Cell (acell) [bohr] 7.00000000000000E+00 7.00000000000000E+00 7.00000000000000E+00 Real space primitive translations (rprimd) [bohr] 0.00000000000000E+00 3.50000000000000E+00 3.50000000000000E+00 3.50000000000000E+00 0.00000000000000E+00 3.50000000000000E+00 3.50000000000000E+00 3.50000000000000E+00 0.00000000000000E+00 Unitary Cell Volume (ucvol) [Bohr^3]= 8.57500000000000E+01 Angles (23,13,12)= [degrees] 6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01 Lengths [Bohr] 4.94974746830583E+00 4.94974746830583E+00 4.94974746830583E+00 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.20688402001107E-03 -1.31966365147106E-04 -1.31966365147102E-04 -1.31966365147106E-04 1.20688402001107E-03 -1.31966365147102E-04 -1.31966365147102E-04 -1.31966365147102E-04 1.20688402001107E-03 Total energy (etotal) [Ha]= -1.14736783799524E+01 --- Iteration: (2/3) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 1, itime: 2, icycle: 1, } solver: {iscf: 17, nstep: 5, nline: 4, wfoptalg: 114, } tolerances: {toldff: 1.20E-07, } ... iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -11.508669056218 -1.151E+01 1.608E-07 2.161E+00 6.284E-02 2.050E-02 ETOT 2 -11.506424324843 2.245E-03 3.006E-10 1.731E-01 2.605E-03 1.790E-02 ETOT 3 -11.506268116390 1.562E-04 2.494E-07 2.445E-03 8.745E-04 1.702E-02 ETOT 4 -11.506268610322 -4.939E-07 6.087E-10 1.597E-05 1.004E-04 1.692E-02 ETOT 5 -11.506268615150 -4.828E-09 5.707E-11 1.747E-07 8.466E-06 1.693E-02 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.19320964E-04 sigma(3 2)= -4.50399911E-05 sigma(2 2)= 3.19320964E-04 sigma(3 1)= -4.50399911E-05 sigma(3 3)= 3.19320964E-04 sigma(2 1)= -4.50399911E-05 scprqt: WARNING - nstep= 5 was not enough SCF cycles to converge; maximum force difference= 8.466E-06 exceeds toldff= 1.200E-07 --- !ResultsGS iteration_state: {dtset: 1, itime: 2, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 3.3732772, 3.3732772, ] - [ 3.3732772, 0.0000000, 3.3732772, ] - [ 3.3732772, 3.3732772, 0.0000000, ] lattice_lengths: [ 4.77053, 4.77053, 4.77053, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 7.6769035E+01 convergence: {deltae: -4.828E-09, res2: 1.747E-07, residm: 5.707E-11, diffor: 8.466E-06, } etotal : -1.15062686E+01 entropy : 0.00000000E+00 fermie : 5.09428259E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 3.19320964E-04, -4.50399911E-05, -4.50399911E-05, ] - [ -4.50399911E-05, 3.19320964E-04, -4.50399911E-05, ] - [ -4.50399911E-05, -4.50399911E-05, 3.19320964E-04, ] pressure_GPa: -9.3947E+00 xred : - [ -1.1907E-02, -1.1907E-02, -1.1907E-02, C] - [ 2.3191E-01, 2.3191E-01, 2.3191E-01, C] cartesian_forces: # hartree/bohr - [ -1.69320477E-02, -1.69320477E-02, -1.69320477E-02, ] - [ 1.69320477E-02, 1.69320477E-02, 1.69320477E-02, ] force_length_stats: {min: 2.93271670E-02, max: 2.93271670E-02, mean: 2.93271670E-02, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.11202 1.31184589 2 1.11202 1.32339668 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.241388942153269 Compensation charge over fine fft grid = 0.241384264133571 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.48761 0.58796 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.58796 0.70593 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.08216 -0.00002 -0.00002 -0.08171 -0.00003 -0.00003 0.00000 0.00000 -0.00002 -0.08216 -0.00002 -0.00003 -0.08171 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.08216 -0.00003 -0.00003 -0.08171 0.00001 0.00001 -0.08171 -0.00003 -0.00003 -0.07691 -0.00003 -0.00003 0.00001 0.00001 -0.00003 -0.08171 -0.00003 -0.00003 -0.07691 -0.00003 0.00001 0.00001 -0.00003 -0.00003 -0.08171 -0.00003 -0.00003 -0.07691 Atom # 2 0.48761 0.58796 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.58796 0.70593 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.08216 -0.00002 -0.00002 -0.08171 -0.00003 -0.00003 -0.00000 -0.00000 -0.00002 -0.08216 -0.00002 -0.00003 -0.08171 -0.00003 -0.00000 -0.00000 -0.00002 -0.00002 -0.08216 -0.00003 -0.00003 -0.08171 -0.00001 -0.00001 -0.08171 -0.00003 -0.00003 -0.07691 -0.00003 -0.00003 -0.00001 -0.00001 -0.00003 -0.08171 -0.00003 -0.00003 -0.07691 -0.00003 -0.00001 -0.00001 -0.00003 -0.00003 -0.08171 -0.00003 -0.00003 -0.07691 Total pseudopotential strength Dij (eV): Atom # 1 13.26845 15.99920 0.00011 0.00011 0.00011 0.00019 0.00019 0.00019 15.99920 19.20932 0.00008 0.00008 0.00008 0.00017 0.00017 0.00017 0.00011 0.00008 -2.23573 -0.00059 -0.00059 -2.22337 -0.00071 -0.00071 0.00011 0.00008 -0.00059 -2.23573 -0.00059 -0.00071 -2.22337 -0.00071 0.00011 0.00008 -0.00059 -0.00059 -2.23573 -0.00071 -0.00071 -2.22337 0.00019 0.00017 -2.22337 -0.00071 -0.00071 -2.09288 -0.00085 -0.00085 0.00019 0.00017 -0.00071 -2.22337 -0.00071 -0.00085 -2.09288 -0.00085 0.00019 0.00017 -0.00071 -0.00071 -2.22337 -0.00085 -0.00085 -2.09288 Atom # 2 13.26845 15.99920 -0.00011 -0.00011 -0.00011 -0.00019 -0.00019 -0.00019 15.99920 19.20932 -0.00008 -0.00008 -0.00008 -0.00017 -0.00017 -0.00017 -0.00011 -0.00008 -2.23573 -0.00059 -0.00059 -2.22337 -0.00071 -0.00071 -0.00011 -0.00008 -0.00059 -2.23573 -0.00059 -0.00071 -2.22337 -0.00071 -0.00011 -0.00008 -0.00059 -0.00059 -2.23573 -0.00071 -0.00071 -2.22337 -0.00019 -0.00017 -2.22337 -0.00071 -0.00071 -2.09288 -0.00085 -0.00085 -0.00019 -0.00017 -0.00071 -2.22337 -0.00071 -0.00085 -2.09288 -0.00085 -0.00019 -0.00017 -0.00071 -0.00071 -2.22337 -0.00085 -0.00085 -2.09288 Augmentation waves occupancies Rhoij: Atom # 1 1.92570 -0.23302 -0.02827 -0.02827 -0.02827 0.01322 0.01322 0.01322 -0.23302 0.06181 0.00581 0.00581 0.00581 -0.00229 -0.00229 -0.00229 -0.02827 0.00581 2.11864 0.05060 0.05060 -0.53002 -0.02270 -0.02270 -0.02827 0.00581 0.05060 2.11864 0.05060 -0.02270 -0.53002 -0.02270 -0.02827 0.00581 0.05060 0.05060 2.11864 -0.02270 -0.02270 -0.53002 0.01322 -0.00229 -0.53002 -0.02270 -0.02270 0.18381 0.00749 0.00749 0.01322 -0.00229 -0.02270 -0.53002 -0.02270 0.00749 0.18381 0.00749 0.01322 -0.00229 -0.02270 -0.02270 -0.53002 0.00749 0.00749 0.18381 Atom # 2 1.92570 -0.23302 0.02827 0.02827 0.02827 -0.01322 -0.01322 -0.01322 -0.23302 0.06181 -0.00581 -0.00581 -0.00581 0.00229 0.00229 0.00229 0.02827 -0.00581 2.11864 0.05060 0.05060 -0.53002 -0.02270 -0.02270 0.02827 -0.00581 0.05060 2.11864 0.05060 -0.02270 -0.53002 -0.02270 0.02827 -0.00581 0.05060 0.05060 2.11864 -0.02270 -0.02270 -0.53002 -0.01322 0.00229 -0.53002 -0.02270 -0.02270 0.18381 0.00749 0.00749 -0.01322 0.00229 -0.02270 -0.53002 -0.02270 0.00749 0.18381 0.00749 -0.01322 0.00229 -0.02270 -0.02270 -0.53002 0.00749 0.00749 0.18381 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -8.03301806749422E-02 -8.03301806749422E-02 -8.03301806749422E-02 1.56457213895043E+00 1.56457213895043E+00 1.56457213895043E+00 Reduced coordinates (xred) -1.19068455449277E-02 -1.19068455449277E-02 -1.19068455449277E-02 2.31906845544928E-01 2.31906845544928E-01 2.31906845544928E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.69320E-02 1.69320E-02 (free atoms) -1.69320477492149E-02 -1.69320477492149E-02 -1.69320477492149E-02 1.69320477492149E-02 1.69320477492149E-02 1.69320477492149E-02 Gradient of E wrt nuclear positions in reduced coordinates (gred) 1.14232980495040E-01 1.14232980495040E-01 1.14232980495040E-01 -1.14232980495040E-01 -1.14232980495040E-01 -1.14232980495040E-01 Scale of Primitive Cell (acell) [bohr] 6.74655435579768E+00 6.74655435579768E+00 6.74655435579768E+00 Real space primitive translations (rprimd) [bohr] 0.00000000000000E+00 3.37327717789884E+00 3.37327717789884E+00 3.37327717789884E+00 0.00000000000000E+00 3.37327717789884E+00 3.37327717789884E+00 3.37327717789884E+00 0.00000000000000E+00 Unitary Cell Volume (ucvol) [Bohr^3]= 7.67690347211455E+01 Angles (23,13,12)= [degrees] 6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01 Lengths [Bohr] 4.77053433462818E+00 4.77053433462818E+00 4.77053433462818E+00 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 3.19320964311830E-04 -4.50399911463650E-05 -4.50399911463658E-05 -4.50399911463650E-05 3.19320964311830E-04 -4.50399911463665E-05 -4.50399911463658E-05 -4.50399911463665E-05 3.19320964311831E-04 Total energy (etotal) [Ha]= -1.15062686151496E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-3.25902E-02 Relative =-2.83641E-03 --- Iteration: (3/3) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 1, itime: 3, icycle: 1, } solver: {iscf: 17, nstep: 5, nline: 4, wfoptalg: 114, } tolerances: {toldff: 1.20E-07, } ... iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -11.507577476158 -1.151E+01 1.268E-08 3.908E-03 1.483E-02 2.104E-03 ETOT 2 -11.507575791600 1.685E-06 9.716E-13 4.075E-04 8.181E-05 2.022E-03 ETOT 3 -11.507575737531 5.407E-08 4.015E-09 4.096E-06 2.742E-05 1.995E-03 ETOT 4 -11.507575738620 -1.089E-09 1.522E-11 3.015E-08 3.222E-06 1.992E-03 ETOT 5 -11.507575738646 -2.674E-11 1.267E-14 2.576E-10 1.206E-07 1.992E-03 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.00614358E-05 sigma(3 2)= -6.22375647E-06 sigma(2 2)= -5.00614358E-05 sigma(3 1)= -6.22375647E-06 sigma(3 3)= -5.00614358E-05 sigma(2 1)= -6.22375647E-06 scprqt: WARNING - nstep= 5 was not enough SCF cycles to converge; maximum force difference= 1.206E-07 exceeds toldff= 1.200E-07 --- !ResultsGS iteration_state: {dtset: 1, itime: 3, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 3.3448607, 3.3448607, ] - [ 3.3448607, 0.0000000, 3.3448607, ] - [ 3.3448607, 3.3448607, 0.0000000, ] lattice_lengths: [ 4.73035, 4.73035, 4.73035, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 7.4845225E+01 convergence: {deltae: -2.674E-11, res2: 2.576E-10, residm: 1.267E-14, diffor: 1.206E-07, } etotal : -1.15075757E+01 entropy : 0.00000000E+00 fermie : 5.22995826E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.00614358E-05, -6.22375647E-06, -6.22375647E-06, ] - [ -6.22375647E-06, -5.00614358E-05, -6.22375647E-06, ] - [ -6.22375647E-06, -6.22375647E-06, -5.00614358E-05, ] pressure_GPa: 1.4729E+00 xred : - [ -1.4630E-02, -1.4630E-02, -1.4630E-02, C] - [ 2.3463E-01, 2.3463E-01, 2.3463E-01, C] cartesian_forces: # hartree/bohr - [ -1.99171817E-03, -1.99171817E-03, -1.99171817E-03, ] - [ 1.99171817E-03, 1.99171817E-03, 1.99171817E-03, ] force_length_stats: {min: 3.44975706E-03, max: 3.44975706E-03, mean: 3.44975706E-03, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 1.11202 1.32509233 2 1.11202 1.32368267 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 0.246133549982789 Compensation charge over fine fft grid = 0.246137545456809 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 0.48689 0.58702 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.58702 0.70470 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08127 -0.00000 -0.00000 -0.08064 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.08127 -0.00000 -0.00000 -0.08064 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.08127 -0.00000 -0.00000 -0.08064 0.00000 0.00000 -0.08064 -0.00000 -0.00000 -0.07563 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.08064 -0.00000 -0.00000 -0.07563 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.08064 -0.00000 -0.00000 -0.07563 Atom # 2 0.48689 0.58702 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.58702 0.70470 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.08127 -0.00000 -0.00000 -0.08064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.08127 -0.00000 -0.00000 -0.08064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.08127 -0.00000 -0.00000 -0.08064 -0.00000 -0.00000 -0.08064 -0.00000 -0.00000 -0.07563 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.08064 -0.00000 -0.00000 -0.07563 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.08064 -0.00000 -0.00000 -0.07563 Total pseudopotential strength Dij (eV): Atom # 1 13.24889 15.97354 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 15.97354 19.17586 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 -2.21133 -0.00007 -0.00007 -2.19421 -0.00008 -0.00008 0.00001 0.00001 -0.00007 -2.21133 -0.00007 -0.00008 -2.19421 -0.00008 0.00001 0.00001 -0.00007 -0.00007 -2.21133 -0.00008 -0.00008 -2.19421 0.00002 0.00002 -2.19421 -0.00008 -0.00008 -2.05806 -0.00010 -0.00010 0.00002 0.00002 -0.00008 -2.19421 -0.00008 -0.00010 -2.05806 -0.00010 0.00002 0.00002 -0.00008 -0.00008 -2.19421 -0.00010 -0.00010 -2.05806 Atom # 2 13.24889 15.97354 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 15.97354 19.17586 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -2.21133 -0.00007 -0.00007 -2.19421 -0.00008 -0.00008 -0.00001 -0.00001 -0.00007 -2.21133 -0.00007 -0.00008 -2.19421 -0.00008 -0.00001 -0.00001 -0.00007 -0.00007 -2.21133 -0.00008 -0.00008 -2.19421 -0.00002 -0.00002 -2.19421 -0.00008 -0.00008 -2.05806 -0.00010 -0.00010 -0.00002 -0.00002 -0.00008 -2.19421 -0.00008 -0.00010 -2.05806 -0.00010 -0.00002 -0.00002 -0.00008 -0.00008 -2.19421 -0.00010 -0.00010 -2.05806 Augmentation waves occupancies Rhoij: Atom # 1 1.96618 -0.25160 -0.00318 -0.00318 -0.00318 0.00149 0.00149 0.00149 -0.25160 0.06542 0.00062 0.00062 0.00062 -0.00026 -0.00026 -0.00026 -0.00318 0.00062 2.18226 0.00611 0.00611 -0.55841 -0.00274 -0.00274 -0.00318 0.00062 0.00611 2.18226 0.00611 -0.00274 -0.55841 -0.00274 -0.00318 0.00062 0.00611 0.00611 2.18226 -0.00274 -0.00274 -0.55841 0.00149 -0.00026 -0.55841 -0.00274 -0.00274 0.19607 0.00091 0.00091 0.00149 -0.00026 -0.00274 -0.55841 -0.00274 0.00091 0.19607 0.00091 0.00149 -0.00026 -0.00274 -0.00274 -0.55841 0.00091 0.00091 0.19607 Atom # 2 1.96618 -0.25160 0.00318 0.00318 0.00318 -0.00149 -0.00149 -0.00149 -0.25160 0.06542 -0.00062 -0.00062 -0.00062 0.00026 0.00026 0.00026 0.00318 -0.00062 2.18226 0.00611 0.00611 -0.55841 -0.00274 -0.00274 0.00318 -0.00062 0.00611 2.18226 0.00611 -0.00274 -0.55841 -0.00274 0.00318 -0.00062 0.00611 0.00611 2.18226 -0.00274 -0.00274 -0.55841 -0.00149 0.00026 -0.55841 -0.00274 -0.00274 0.19607 0.00091 0.00091 -0.00149 0.00026 -0.00274 -0.55841 -0.00274 0.00091 0.19607 0.00091 -0.00149 0.00026 -0.00274 -0.00274 -0.55841 0.00091 0.00091 0.19607 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] -9.78710509461352E-02 -9.78710509461352E-02 -9.78710509461352E-02 1.56960975426018E+00 1.56960975426018E+00 1.56960975426018E+00 Reduced coordinates (xred) -1.46300638555371E-02 -1.46300638555371E-02 -1.46300638555371E-02 2.34630063855537E-01 2.34630063855537E-01 2.34630063855537E-01 Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.99172E-03 1.99172E-03 (free atoms) -1.99171816775302E-03 -1.99171816775302E-03 -1.99171816775302E-03 1.99171816775302E-03 1.99171816775302E-03 1.99171816775302E-03 Gradient of E wrt nuclear positions in reduced coordinates (gred) 1.33240396071629E-02 1.33240396071629E-02 1.33240396071629E-02 -1.33240396071629E-02 -1.33240396071629E-02 -1.33240396071629E-02 Scale of Primitive Cell (acell) [bohr] 6.68972137870018E+00 6.68972137870018E+00 6.68972137870018E+00 Real space primitive translations (rprimd) [bohr] 0.00000000000000E+00 3.34486068935009E+00 3.34486068935009E+00 3.34486068935009E+00 0.00000000000000E+00 3.34486068935009E+00 3.34486068935009E+00 3.34486068935009E+00 0.00000000000000E+00 Unitary Cell Volume (ucvol) [Bohr^3]= 7.48452251374347E+01 Angles (23,13,12)= [degrees] 6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01 Lengths [Bohr] 4.73034735112752E+00 4.73034735112752E+00 4.73034735112752E+00 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] -5.00614358366035E-05 -6.22375646834084E-06 -6.22375646833729E-06 -6.22375646834084E-06 -5.00614358366052E-05 -6.22375646834019E-06 -6.22375646833729E-06 -6.22375646834019E-06 -5.00614358366052E-05 Total energy (etotal) [Ha]= -1.15075757386463E+01 Difference of energy with previous step (new-old): Absolute (Ha)=-1.30712E-03 Relative =-1.13595E-04 fconv : WARNING - ntime= 3 was not enough Broyd/MD steps to converge gradients: max grad (force/stress) = 5.0061E-03 > tolmxf= 1.0000E-05 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 41.125E-17; max= 12.674E-15 reduced coordinates (array xred) for 2 atoms -0.014630063856 -0.014630063856 -0.014630063856 0.234630063856 0.234630063856 0.234630063856 rms dE/dt= 1.3324E-02; max dE/dt= 1.3324E-02; dE/dt below (all hartree) 1 0.013324039607 0.013324039607 0.013324039607 2 -0.013324039607 -0.013324039607 -0.013324039607 cartesian coordinates (angstrom) at end: 1 -0.05179112954145 -0.05179112954145 -0.05179112954145 2 0.83060170833504 0.83060170833504 0.83060170833504 cartesian forces (hartree/bohr) at end: 1 -0.00199171816775 -0.00199171816775 -0.00199171816775 2 0.00199171816775 0.00199171816775 0.00199171816775 frms,max,avg= 1.9917182E-03 1.9917182E-03 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.10241825748330 -0.10241825748330 -0.10241825748330 2 0.10241825748330 0.10241825748330 0.10241825748330 frms,max,avg= 1.0241826E-01 1.0241826E-01 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 6.689721378700 6.689721378700 6.689721378700 bohr = 3.540048085425 3.540048085425 3.540048085425 angstroms prteigrs : about to open file t24_MPI4o_EIG Fermi (or HOMO) energy (hartree) = 0.52300 Average Vxc (hartree)= -0.50272 Eigenvalues (hartree) for nkpt= 30 k points: kpt# 1, nband= 12, wtk= 0.04688, kpt= -0.1250 -0.2500 0.0000 (reduced coord) -0.31850 0.23139 0.31106 0.34610 0.63649 0.76942 0.77179 0.90161 1.17278 1.19577 1.38049 1.45205 occupation numbers for kpt# 1 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 prteigrs : prtvol=0 or 1, do not print more k-points. Fermi (or HOMO) energy (eV) = 14.23144 Average Vxc (eV)= -13.67975 Eigenvalues ( eV ) for nkpt= 30 k points: kpt# 1, nband= 12, wtk= 0.04688, kpt= -0.1250 -0.2500 0.0000 (reduced coord) -8.66675 6.29645 8.46437 9.41798 17.31987 20.93686 21.00142 24.53395 31.91301 32.53867 37.56510 39.51236 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 1, itime: 3, icycle: 1, } comment : Components of total free energy in Hartree kinetic : 6.98479331618529E+00 hartree : 9.48983401677059E-01 xc : -3.83271817687319E+00 Ewald energy : -1.28837273940556E+01 psp_core : 6.29598330212359E-01 local_psp : -5.13943775479334E+00 spherical_terms : 1.78493244048961E+00 internal : -1.15075758371578E+01 '-kT*entropy' : -7.55261880796143E-19 total_energy : -1.15075758371578E+01 total_energy_eV : -3.13137063402961E+02 ... --- !EnergyTermsDC iteration_state : {dtset: 1, itime: 3, icycle: 1, } comment : '"Double-counting" decomposition of free energy' band_energy : 6.91142803070356E-01 Ewald energy : -1.28837273940556E+01 psp_core : 6.29598330212359E-01 xc_dc : -7.12272330809096E-02 spherical_terms : 1.26637755207423E-01 internal : -1.15075757386463E+01 '-kT*entropy' : -7.55261880796143E-19 total_energy_dc : -1.15075757386463E+01 total_energy_dc_eV : -3.13137060722328E+02 ... rms coord change= 1.4630E-02 atom, delta coord (reduced): 1 -0.014630063856 -0.014630063856 -0.014630063856 2 0.014630063856 0.014630063856 0.014630063856 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.00614358E-05 sigma(3 2)= -6.22375647E-06 sigma(2 2)= -5.00614358E-05 sigma(3 1)= -6.22375647E-06 sigma(3 3)= -5.00614358E-05 sigma(2 1)= -6.22375647E-06 -Cartesian components of stress tensor (GPa) [Pressure= 1.4729E+00 GPa] - sigma(1 1)= -1.47285804E+00 sigma(3 2)= -1.83109206E-01 - sigma(2 2)= -1.47285804E+00 sigma(3 1)= -1.83109206E-01 - sigma(3 3)= -1.47285804E+00 sigma(2 1)= -1.83109206E-01 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- - iomode 1 acell 6.6897213787E+00 6.6897213787E+00 6.6897213787E+00 Bohr amu 1.20110000E+01 chksymtnons 0 densfor_pred 6 diemac 1.20000000E+01 dilatmx 1.10000000E+00 ecut 1.50000000E+01 Hartree ecutsm 5.00000000E-01 Hartree enunit 2 etotal -1.1507575739E+01 fcart -1.9917181678E-03 -1.9917181678E-03 -1.9917181678E-03 1.9917181678E-03 1.9917181678E-03 1.9917181678E-03 - fftalg 312 ionmov 3 kpt -1.25000000E-01 -2.50000000E-01 0.00000000E+00 -1.25000000E-01 -1.25000000E-01 1.25000000E-01 -1.25000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 -3.75000000E-01 0.00000000E+00 -1.25000000E-01 -3.75000000E-01 1.25000000E-01 -2.50000000E-01 -2.50000000E-01 1.25000000E-01 -1.25000000E-01 -2.50000000E-01 2.50000000E-01 -1.25000000E-01 -1.25000000E-01 3.75000000E-01 -1.25000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 3.75000000E-01 0.00000000E+00 -3.75000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 1.25000000E-01 -3.75000000E-01 -3.75000000E-01 1.25000000E-01 -2.50000000E-01 -3.75000000E-01 2.50000000E-01 -1.25000000E-01 -3.75000000E-01 3.75000000E-01 -2.50000000E-01 -2.50000000E-01 3.75000000E-01 -1.25000000E-01 -2.50000000E-01 5.00000000E-01 -1.25000000E-01 -1.25000000E-01 -3.75000000E-01 -1.25000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 5.00000000E-01 1.25000000E-01 -3.75000000E-01 5.00000000E-01 2.50000000E-01 -3.75000000E-01 -3.75000000E-01 3.75000000E-01 -2.50000000E-01 -3.75000000E-01 5.00000000E-01 -1.25000000E-01 -3.75000000E-01 -3.75000000E-01 -2.50000000E-01 -2.50000000E-01 -3.75000000E-01 -1.25000000E-01 -2.50000000E-01 -2.50000000E-01 -1.25000000E-01 -1.25000000E-01 -1.25000000E-01 -3.75000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 5.00000000E-01 3.75000000E-01 -3.75000000E-01 -3.75000000E-01 -3.75000000E-01 kptrlatt 4 -4 4 -4 4 4 -4 -4 4 kptrlen 2.80000000E+01 P mkmem 15 natom 2 nband 12 ngfft 18 18 18 ngfftdg 36 36 36 nkpt 30 nblock_lobpcg 12 - npfft 2 - np_spkpt 2 nstep 5 nsym 12 ntime 3 ntypat 1 occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 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0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 occopt 7 optcell 1 optforces 1 paral_kgb 1 pawecutdg 5.00000000E+01 Hartree pawmixdg 1 rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 spgroup 166 strten -5.0061435837E-05 -5.0061435837E-05 -5.0061435837E-05 -6.2237564683E-06 -6.2237564683E-06 -6.2237564683E-06 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 tnons 0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000 0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000 0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000 0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000 0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000 0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000 toldff 1.20000000E-07 tolmxf 1.00000000E-05 tsmear 1.00000000E-03 Hartree typat 1 1 useylm 1 wfoptalg 114 wtk 0.04688 0.02344 0.04688 0.04688 0.04688 0.02344 0.04688 0.02344 0.04688 0.04688 0.04688 0.04688 0.02344 0.04688 0.04688 0.02344 0.04688 0.02344 0.02344 0.02344 0.04688 0.02344 0.04688 0.02344 0.02344 0.02344 0.00781 0.02344 0.02344 0.00781 xangst -5.1791129541E-02 -5.1791129541E-02 -5.1791129541E-02 8.3060170834E-01 8.3060170834E-01 8.3060170834E-01 xcart -9.7871050946E-02 -9.7871050946E-02 -9.7871050946E-02 1.5696097543E+00 1.5696097543E+00 1.5696097543E+00 xred -1.4630063856E-02 -1.4630063856E-02 -1.4630063856E-02 2.3463006386E-01 2.3463006386E-01 2.3463006386E-01 znucl 6.00000 ================================================================================ - 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] Implementation of the Projector Augmented-Wave Method in the ABINIT code. - M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008). - Comment: PAW calculations. Strong suggestion to cite this paper. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008 - - [2] Large scale ab initio calculations based on three levels of parallelization - F. Bottin, S. Leroux, A. Knyazev, G. Zerah, Comput. Mat. Science 42, 329, (2008). - Comment: in case LOBPCG algorithm is used (wfoptalg=4/14/114). - Strong suggestion to cite this paper in your publications. - This paper is also available at http://www.arxiv.org/abs/0707.3405 - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#bottin2008 - - [3] 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 - - [4] 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 - - [5] 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 - - Proc. 0 individual time (sec): cpu= 11.7 wall= 11.8 ================================================================================ Calculation completed. .Delivered 4 WARNINGs and 3 COMMENTs to log file. +Overall time at end (sec) : cpu= 46.8 wall= 47.1