.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_t81/t81.abi - output file -> t81.abo - root for input files -> t81i - root for output files -> t81o Symmetries : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need of the present run intxc = 1 ionmov = 2 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 16 mpw = 53 nfft = 1728 nkpt = 16 ================================================================================ P This job should need less than 1.063 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.015 Mbytes ; DEN or POT disk file : 0.015 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 8.5000000000E+00 8.5000000000E+00 8.5000000000E+00 Bohr amu 2.43050000E+01 dilatmx 1.05000000E+00 ecut 3.00000000E+00 Hartree ecutsm 1.00000000E+00 Hartree - fftalg 312 intxc 1 ionmov 2 kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 2.50000000E-01 kptopt 0 P mkmem 16 natom 1 nband 1 ngfft 12 12 12 nkpt 16 nline 3 nstep 8 nsym 1 ntime 10 ntypat 1 occ 2.000000 optcell 3 rprim 0.0000000000E+00 5.1000000000E-01 5.2000000000E-01 5.1000000000E-01 0.0000000000E+00 5.3000000000E-01 5.2000000000E-01 5.3000000000E-01 0.0000000000E+00 spgroup 1 toldfe 1.00000000E-10 Hartree tolmxf 5.00000000E-06 typat 1 wtk 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 znucl 12.00000 ================================================================================ chkinp: Checking input parameters for consistency. ================================================================================ == DATASET 1 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 1, } dimensions: {natom: 1, nkpt: 16, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 53, } cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 2, optcell: 3, 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)= 0.0000000 4.3350000 4.4200000 G(1)= -0.1175583 0.1153403 0.1131222 R(2)= 4.3350000 0.0000000 4.5050000 G(2)= 0.1153403 -0.1131640 0.1109878 R(3)= 4.4200000 4.5050000 0.0000000 G(3)= 0.1131222 0.1109878 -0.1088534 Unit cell volume ucvol= 1.7263791E+02 bohr^3 Angles (23,13,12)= 6.09480476E+01 6.00122334E+01 5.90397190E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 3.308 => boxcut(ratio)= 2.32306 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 4.462321 Hartrees makes boxcut=2 --- 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/12mg.pspnc - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/12mg.pspnc - Troullier-Martins psp for element Mg Thu Oct 27 17:30:49 EDT 1994 - 12.00000 2.00000 940714 znucl, zion, pspdat 1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 3.352 8.820 1 2.5922174 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1 1.127 1.670 1 2.5922174 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 2 0.000 0.000 0 2.5922174 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 2.54196289048337 0.05499530377757 0.78827945413088 rchrg,fchrg,qchrg pspatm : epsatm= -1.54393848 --- l ekb(1:nproj) --> 0 1.755924 1 0.853613 pspatm: atomic psp has been read and splines computed -3.08787695E+00 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 49.438 49.400 ================================================================================ === [ionmov= 2] Broyden-Fletcher-Goldfard-Shanno method (forces) ================================================================================ --- Iteration: ( 1/10) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 1, itime: 1, icycle: 1, } solver: {iscf: 7, nstep: 8, nline: 3, wfoptalg: 0, } tolerances: {toldfe: 1.00E-10, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.1033273243287 -1.103E+00 9.663E-07 8.598E-02 ETOT 2 -1.1033988585038 -7.153E-05 3.225E-12 7.962E-03 ETOT 3 -1.1034075854006 -8.727E-06 9.207E-09 3.331E-05 ETOT 4 -1.1034076309597 -4.556E-08 1.044E-10 4.275E-07 ETOT 5 -1.1034076315949 -6.352E-10 1.090E-12 3.217E-09 ETOT 6 -1.1034076315993 -4.349E-12 4.005E-15 8.400E-12 ETOT 7 -1.1034076315993 -7.327E-15 2.584E-17 3.556E-14 At SCF step 7, etot is converged : for the second time, diff in etot= 7.327E-15 < toldfe= 1.000E-10 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.37876430E-04 sigma(3 2)= -4.21348651E-05 sigma(2 2)= 1.60133842E-04 sigma(3 1)= 1.14650542E-06 sigma(3 3)= 1.84598763E-04 sigma(2 1)= 4.49302179E-05 --- !ResultsGS iteration_state: {dtset: 1, itime: 1, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 4.3350000, 4.4200000, ] - [ 4.3350000, 0.0000000, 4.5050000, ] - [ 4.4200000, 4.5050000, 0.0000000, ] lattice_lengths: [ 6.19101, 6.25198, 6.31121, ] lattice_angles: [ 60.948, 60.012, 59.040, ] # degrees, (23, 13, 12) lattice_volume: 1.7263791E+02 convergence: {deltae: -7.327E-15, res2: 3.556E-14, residm: 2.584E-17, diffor: null, } etotal : -1.10340763E+00 entropy : 0.00000000E+00 fermie : 5.22200788E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.37876430E-04, 4.49302179E-05, 1.14650542E-06, ] - [ 4.49302179E-05, 1.60133842E-04, -4.21348651E-05, ] - [ 1.14650542E-06, -4.21348651E-05, 1.84598763E-04, ] pressure_GPa: -4.7329E+00 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg] 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 0.31733245 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 Scale of Primitive Cell (acell) [bohr] 8.50000000000000E+00 8.50000000000000E+00 8.50000000000000E+00 Real space primitive translations (rprimd) [bohr] 0.00000000000000E+00 4.33500000000000E+00 4.42000000000000E+00 4.33500000000000E+00 0.00000000000000E+00 4.50500000000000E+00 4.42000000000000E+00 4.50500000000000E+00 0.00000000000000E+00 Unitary Cell Volume (ucvol) [Bohr^3]= 1.72637907000000E+02 Angles (23,13,12)= [degrees] 6.09480475733570E+01 6.00122334407320E+01 5.90397189859110E+01 Lengths [Bohr] 6.19101162977425E+00 6.25197968646732E+00 6.31121422548783E+00 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.37876429990366E-04 4.49302178775764E-05 1.14650542257792E-06 4.49302178775764E-05 1.60133842227193E-04 -4.21348651470979E-05 1.14650542257792E-06 -4.21348651470979E-05 1.84598762990033E-04 Total energy (etotal) [Ha]= -1.10340763159929E+00 --- Iteration: ( 2/10) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 1, itime: 2, icycle: 1, } solver: {iscf: 7, nstep: 8, nline: 3, wfoptalg: 0, } tolerances: {toldfe: 1.00E-10, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.1034845581174 -1.103E+00 6.551E-09 2.444E-05 ETOT 2 -1.1034846063578 -4.824E-08 6.040E-15 1.506E-06 ETOT 3 -1.1034846100879 -3.730E-09 8.916E-12 1.188E-08 ETOT 4 -1.1034846101125 -2.454E-11 5.244E-14 1.656E-11 ETOT 5 -1.1034846101125 -1.688E-14 3.979E-17 8.147E-14 At SCF step 5, etot is converged : for the second time, diff in etot= 1.688E-14 < toldfe= 1.000E-10 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.40078479E-04 sigma(3 2)= -3.47818460E-05 sigma(2 2)= 1.61177941E-04 sigma(3 1)= 6.52892208E-07 sigma(3 3)= 1.83428716E-04 sigma(2 1)= 3.65939217E-05 --- !ResultsGS iteration_state: {dtset: 1, itime: 2, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ -0.0119905, 4.3462904, 4.4278337, ] - [ 4.3377008, -0.0002973, 4.5015160, ] - [ 4.4109251, 4.4932052, 0.0110851, ] lattice_lengths: [ 6.20452, 6.25134, 6.29645, ] lattice_angles: [ 60.835, 60.014, 59.169, ] # degrees, (23, 13, 12) lattice_volume: 1.7263791E+02 convergence: {deltae: -1.688E-14, res2: 8.147E-14, residm: 3.979E-17, diffor: null, } etotal : -1.10348461E+00 entropy : 0.00000000E+00 fermie : 5.14102888E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.40078479E-04, 3.65939217E-05, 6.52892208E-07, ] - [ 3.65939217E-05, 1.61177941E-04, -3.47818460E-05, ] - [ 6.52892208E-07, -3.47818460E-05, 1.83428716E-04, ] pressure_GPa: -4.7533E+00 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg] 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 0.31489118 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 Scale of Primitive Cell (acell) [bohr] 6.20452213461529E+00 6.25134348240502E+00 6.29644943207920E+00 Real space primitive translations (rprimd) [bohr] -1.19904594762136E-02 4.34629036651452E+00 4.42783369129372E+00 4.33770083579978E+00 -2.97297023275446E-04 4.50151604525899E+00 4.41092507656151E+00 4.49320515237051E+00 1.10850531078833E-02 Unitary Cell Volume (ucvol) [Bohr^3]= 1.72637907000000E+02 Angles (23,13,12)= [degrees] 6.08349087049478E+01 6.00139906530412E+01 5.91685920908004E+01 Lengths [Bohr] 6.20452213461529E+00 6.25134348240502E+00 6.29644943207920E+00 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.40078478990112E-04 3.65939217121014E-05 6.52892207965919E-07 3.65939217121014E-05 1.61177940977530E-04 -3.47818459956097E-05 6.52892207965919E-07 -3.47818459956097E-05 1.83428716498354E-04 Total energy (etotal) [Ha]= -1.10348461011249E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-7.69785E-05 Relative =-6.97619E-05 --- Iteration: ( 3/10) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 1, itime: 3, icycle: 1, } solver: {iscf: 7, nstep: 8, nline: 3, wfoptalg: 0, } tolerances: {toldfe: 1.00E-10, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.1036509770292 -1.104E+00 1.630E-09 5.213E-04 ETOT 2 -1.1036519910869 -1.014E-06 1.389E-13 3.193E-05 ETOT 3 -1.1036520699404 -7.885E-08 1.401E-10 2.629E-07 ETOT 4 -1.1036520704936 -5.533E-10 5.981E-13 3.216E-10 ETOT 5 -1.1036520704939 -2.787E-13 7.515E-16 1.982E-13 ETOT 6 -1.1036520704939 1.110E-15 6.875E-19 2.221E-15 At SCF step 6, etot is converged : for the second time, diff in etot= 1.110E-15 < toldfe= 1.000E-10 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.50305175E-04 sigma(3 2)= 1.17776704E-06 sigma(2 2)= 1.63077162E-04 sigma(3 1)= -2.85901825E-07 sigma(3 3)= 1.75332316E-04 sigma(2 1)= -2.56534883E-06 --- !ResultsGS iteration_state: {dtset: 1, itime: 3, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ -0.0682625, 4.4007975, 4.4642086, ] - [ 4.3535469, -0.0009781, 4.4840682, ] - [ 4.3706976, 4.4378481, 0.0646608, ] lattice_lengths: [ 6.26904, 6.24982, 6.22910, ] lattice_angles: [ 60.258, 60.008, 59.787, ] # degrees, (23, 13, 12) lattice_volume: 1.7263791E+02 convergence: {deltae: 1.110E-15, res2: 2.221E-15, residm: 6.875E-19, diffor: null, } etotal : -1.10365207E+00 entropy : 0.00000000E+00 fermie : 4.78998964E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.50305175E-04, -2.56534883E-06, -2.85901825E-07, ] - [ -2.56534883E-06, 1.63077162E-04, 1.17776704E-06, ] - [ -2.85901825E-07, 1.17776704E-06, 1.75332316E-04, ] pressure_GPa: -4.7928E+00 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg] 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 0.30288505 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 Scale of Primitive Cell (acell) [bohr] 6.26903793597185E+00 6.24981917022046E+00 6.22909901427670E+00 Real space primitive translations (rprimd) [bohr] -6.82625012673327E-02 4.40079750045087E+00 4.46420857863971E+00 4.35354691909618E+00 -9.78060082944470E-04 4.48406823399040E+00 4.37069761156452E+00 4.43784811524060E+00 6.46608380908470E-02 Unitary Cell Volume (ucvol) [Bohr^3]= 1.72637907000000E+02 Angles (23,13,12)= [degrees] 6.02575205443396E+01 6.00082223188828E+01 5.97867535297728E+01 Lengths [Bohr] 6.26903793597185E+00 6.24981917022046E+00 6.22909901427670E+00 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.50305174920235E-04 -2.56534883005612E-06 -2.85901825006101E-07 -2.56534883005612E-06 1.63077162342539E-04 1.17776704267007E-06 -2.85901825006101E-07 1.17776704267007E-06 1.75332315639928E-04 Total energy (etotal) [Ha]= -1.10365207049393E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-1.67460E-04 Relative =-1.51744E-04 --- Iteration: ( 4/10) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 1, itime: 4, icycle: 1, } solver: {iscf: 7, nstep: 8, nline: 3, wfoptalg: 0, } tolerances: {toldfe: 1.00E-10, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.1036537850839 -1.104E+00 5.254E-14 3.585E-08 ETOT 2 -1.1036537851154 -3.155E-11 8.664E-18 1.382E-09 ETOT 3 -1.1036537851176 -2.169E-12 2.423E-15 1.488E-11 At SCF step 3, etot is converged : for the second time, diff in etot= 2.169E-12 < toldfe= 1.000E-10 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.51268288E-04 sigma(3 2)= 1.17357519E-06 sigma(2 2)= 1.63084310E-04 sigma(3 1)= -2.45915437E-07 sigma(3 3)= 1.74377932E-04 sigma(2 1)= -2.30203788E-06 --- !ResultsGS iteration_state: {dtset: 1, itime: 4, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ -0.0678325, 4.4007591, 4.4624590, ] - [ 4.3553361, -0.0006364, 4.4823716, ] - [ 4.3728271, 4.4381977, 0.0647088, ] lattice_lengths: [ 6.26776, 6.24985, 6.23084, ] lattice_angles: [ 60.235, 60.005, 59.801, ] # degrees, (23, 13, 12) lattice_volume: 1.7263791E+02 convergence: {deltae: -2.169E-12, res2: 1.488E-11, residm: 2.423E-15, diffor: null, } etotal : -1.10365379E+00 entropy : 0.00000000E+00 fermie : 4.77897113E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.51268288E-04, -2.30203788E-06, -2.45915437E-07, ] - [ -2.30203788E-06, 1.63084310E-04, 1.17357519E-06, ] - [ -2.45915437E-07, 1.17357519E-06, 1.74377932E-04, ] pressure_GPa: -4.7930E+00 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg] 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 0.30288517 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 Scale of Primitive Cell (acell) [bohr] 6.26776053700272E+00 6.24984868404019E+00 6.23084286547192E+00 Real space primitive translations (rprimd) [bohr] -6.78325394449752E-02 4.40075911492021E+00 4.46245897552547E+00 4.35533613845415E+00 -6.36426604149642E-04 4.48237161438399E+00 4.37282708851562E+00 4.43819770151126E+00 6.47088127414929E-02 Unitary Cell Volume (ucvol) [Bohr^3]= 1.72637907000000E+02 Angles (23,13,12)= [degrees] 6.02351197689734E+01 6.00053125930370E+01 5.98006961024521E+01 Lengths [Bohr] 6.26776053700272E+00 6.24984868404019E+00 6.23084286547192E+00 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.51268288429863E-04 -2.30203787566608E-06 -2.45915437363654E-07 -2.30203787566608E-06 1.63084310407304E-04 1.17357518537579E-06 -2.45915437363654E-07 1.17357518537579E-06 1.74377932010916E-04 Total energy (etotal) [Ha]= -1.10365378511757E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-1.71462E-06 Relative =-1.55359E-06 --- Iteration: ( 5/10) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 1, itime: 5, icycle: 1, } solver: {iscf: 7, nstep: 8, nline: 3, wfoptalg: 0, } tolerances: {toldfe: 1.00E-10, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.1036635807461 -1.104E+00 9.053E-12 4.947E-06 ETOT 2 -1.1036635849544 -4.208E-09 1.243E-15 1.881E-07 ETOT 3 -1.1036635852424 -2.880E-10 2.862E-13 2.009E-09 ETOT 4 -1.1036635852471 -4.714E-12 6.132E-15 5.647E-12 ETOT 5 -1.1036635852471 -1.199E-14 1.958E-17 2.356E-14 At SCF step 5, etot is converged : for the second time, diff in etot= 1.199E-14 < toldfe= 1.000E-10 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.62706668E-04 sigma(3 2)= 8.39948244E-07 sigma(2 2)= 1.63089174E-04 sigma(3 1)= 1.89155345E-07 sigma(3 3)= 1.63024250E-04 sigma(2 1)= 7.27992827E-07 --- !ResultsGS iteration_state: {dtset: 1, itime: 5, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ -0.0628773, 4.3999022, 4.4413019, ] - [ 4.3765989, 0.0029113, 4.4621881, ] - [ 4.3980929, 4.4422606, 0.0648058, ] lattice_lengths: [ 6.25206, 6.25026, 6.25149, ] lattice_angles: [ 59.976, 59.976, 59.971, ] # degrees, (23, 13, 12) lattice_volume: 1.7263791E+02 convergence: {deltae: -1.199E-14, res2: 2.356E-14, residm: 1.958E-17, diffor: null, } etotal : -1.10366359E+00 entropy : 0.00000000E+00 fermie : 4.65541373E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.62706668E-04, 7.27992827E-07, 1.89155345E-07, ] - [ 7.27992827E-07, 1.63089174E-04, 8.39948244E-07, ] - [ 1.89155345E-07, 8.39948244E-07, 1.63024250E-04, ] pressure_GPa: -4.7939E+00 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg] 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 0.30288589 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 Scale of Primitive Cell (acell) [bohr] 6.25206008046139E+00 6.25025992320281E+00 6.25148786330743E+00 Real space primitive translations (rprimd) [bohr] -6.28773223226413E-02 4.39990215275873E+00 4.44130191927834E+00 4.37659892028449E+00 2.91132873248359E-03 4.46218808688347E+00 4.39809289700826E+00 4.44226063899667E+00 6.48057835885666E-02 Unitary Cell Volume (ucvol) [Bohr^3]= 1.72637907000000E+02 Angles (23,13,12)= [degrees] 5.99761481598466E+01 5.99755286307430E+01 5.99711377391939E+01 Lengths [Bohr] 6.25206008046139E+00 6.25025992320281E+00 6.25148786330743E+00 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.62706668468514E-04 7.27992826854988E-07 1.89155345069709E-07 7.27992826854988E-07 1.63089174228967E-04 8.39948243686742E-07 1.89155345069709E-07 8.39948243686742E-07 1.63024249605160E-04 Total energy (etotal) [Ha]= -1.10366358524710E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-9.80013E-06 Relative =-8.87967E-06 --- Iteration: ( 6/10) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 1, itime: 6, icycle: 1, } solver: {iscf: 7, nstep: 8, nline: 3, wfoptalg: 0, } tolerances: {toldfe: 1.00E-10, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.1036636096518 -1.104E+00 4.144E-15 7.452E-09 ETOT 2 -1.1036636096663 -1.444E-11 2.811E-18 4.555E-10 ETOT 3 -1.1036636096674 -1.122E-12 2.051E-15 3.774E-12 At SCF step 3, etot is converged : for the second time, diff in etot= 1.122E-12 < toldfe= 1.000E-10 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.62761102E-04 sigma(3 2)= 6.77821027E-07 sigma(2 2)= 1.63078596E-04 sigma(3 1)= 1.56381113E-07 sigma(3 3)= 1.62980926E-04 sigma(2 1)= 6.15876776E-07 --- !ResultsGS iteration_state: {dtset: 1, itime: 6, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ -0.0630871, 4.3996449, 4.4409888, ] - [ 4.3766503, 0.0025076, 4.4620591, ] - [ 4.3980255, 4.4420736, 0.0645173, ] lattice_lengths: [ 6.25166, 6.25020, 6.25130, ] lattice_angles: [ 59.980, 59.980, 59.977, ] # degrees, (23, 13, 12) lattice_volume: 1.7263791E+02 convergence: {deltae: -1.122E-12, res2: 3.774E-12, residm: 2.051E-15, diffor: null, } etotal : -1.10366361E+00 entropy : 0.00000000E+00 fermie : 4.65397689E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.62761102E-04, 6.15876776E-07, 1.56381113E-07, ] - [ 6.15876776E-07, 1.63078596E-04, 6.77821027E-07, ] - [ 1.56381113E-07, 6.77821027E-07, 1.62980926E-04, ] pressure_GPa: -4.7939E+00 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg] 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 0.30288588 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 Scale of Primitive Cell (acell) [bohr] 6.25165871629770E+00 6.25020370003712E+00 6.25130454812585E+00 Real space primitive translations (rprimd) [bohr] -6.30871225056593E-02 4.39964492257669E+00 4.44098877225333E+00 4.37665034178314E+00 2.50757411004607E-03 4.46205914234664E+00 4.39802553876529E+00 4.44207355096891E+00 6.45172966703029E-02 Unitary Cell Volume (ucvol) [Bohr^3]= 1.72637907000000E+02 Angles (23,13,12)= [degrees] 5.99802283969320E+01 5.99795193325307E+01 5.99766203999703E+01 Lengths [Bohr] 6.25165871629770E+00 6.25020370003712E+00 6.25130454812585E+00 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.62761101896987E-04 6.15876775673401E-07 1.56381112664185E-07 6.15876775673401E-07 1.63078595686484E-04 6.77821026504581E-07 1.56381112664185E-07 6.77821026504581E-07 1.62980925848123E-04 Total energy (etotal) [Ha]= -1.10366360966737E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-2.44203E-08 Relative =-2.21266E-08 --- Iteration: ( 7/10) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 1, itime: 7, icycle: 1, } solver: {iscf: 7, nstep: 8, nline: 3, wfoptalg: 0, } tolerances: {toldfe: 1.00E-10, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.1036636600940 -1.104E+00 9.890E-14 1.603E-07 ETOT 2 -1.1036636604061 -3.121E-10 5.380E-17 9.828E-09 ETOT 3 -1.1036636604304 -2.428E-11 4.517E-14 8.083E-11 ETOT 4 -1.1036636604305 -1.685E-13 1.806E-16 9.865E-14 At SCF step 4, etot is converged : for the second time, diff in etot= 1.685E-13 < toldfe= 1.000E-10 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.62903958E-04 sigma(3 2)= -6.15482536E-09 sigma(2 2)= 1.63022880E-04 sigma(3 1)= -4.62127210E-10 sigma(3 3)= 1.62894885E-04 sigma(2 1)= 1.71847038E-11 --- !ResultsGS iteration_state: {dtset: 1, itime: 7, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ -0.0642047, 4.3985479, 4.4398462, ] - [ 4.3766845, 0.0006037, 4.4616658, ] - [ 4.3973729, 4.4410608, 0.0632749, ] lattice_lengths: [ 6.25009, 6.24995, 6.25011, ] lattice_angles: [ 60.001, 59.998, 60.001, ] # degrees, (23, 13, 12) lattice_volume: 1.7263791E+02 convergence: {deltae: -1.685E-13, res2: 9.865E-14, residm: 1.806E-16, diffor: null, } etotal : -1.10366366E+00 entropy : 0.00000000E+00 fermie : 4.64856126E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.62903958E-04, 1.71847038E-11, -4.62127210E-10, ] - [ 1.71847038E-11, 1.63022880E-04, -6.15482536E-09, ] - [ -4.62127210E-10, -6.15482536E-09, 1.62894885E-04, ] pressure_GPa: -4.7939E+00 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg] 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 0.30288585 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 Scale of Primitive Cell (acell) [bohr] 6.25008638969107E+00 6.24994629327420E+00 6.25011304249647E+00 Real space primitive translations (rprimd) [bohr] -6.42047225258553E-02 4.39854788175215E+00 4.43984618699124E+00 4.37668445595417E+00 6.03663182153456E-04 4.46166577383514E+00 4.39737291066574E+00 4.44106077655049E+00 6.32748568739311E-02 Unitary Cell Volume (ucvol) [Bohr^3]= 1.72637907000000E+02 Angles (23,13,12)= [degrees] 6.00008969412275E+01 5.99984015992946E+01 6.00010008340906E+01 Lengths [Bohr] 6.25008638969107E+00 6.24994629327420E+00 6.25011304249647E+00 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.62903958009606E-04 1.71847037589548E-11 -4.62127209831953E-10 1.71847037589548E-11 1.63022879927705E-04 -6.15482536494682E-09 -4.62127209831953E-10 -6.15482536494682E-09 1.62894884815985E-04 Total energy (etotal) [Ha]= -1.10366366043055E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-5.07632E-08 Relative =-4.59951E-08 --- Iteration: ( 8/10) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 1, itime: 8, icycle: 1, } solver: {iscf: 7, nstep: 8, nline: 3, wfoptalg: 0, } tolerances: {toldfe: 1.00E-10, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.1036636604836 -1.104E+00 4.672E-18 3.581E-12 ETOT 2 -1.1036636604836 -6.439E-15 1.108E-21 1.872E-13 ETOT 3 -1.1036636604836 -1.332E-15 7.315E-19 2.029E-15 At SCF step 3, etot is converged : for the second time, diff in etot= 1.332E-15 < toldfe= 1.000E-10 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.62903767E-04 sigma(3 2)= -3.37545549E-09 sigma(2 2)= 1.63016890E-04 sigma(3 1)= -5.01829546E-10 sigma(3 3)= 1.62901068E-04 sigma(2 1)= -2.47324612E-09 --- !ResultsGS iteration_state: {dtset: 1, itime: 8, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ -0.0642083, 4.3985414, 4.4398614, ] - [ 4.3766840, 0.0006043, 4.4616770, ] - [ 4.3973690, 4.4410462, 0.0632789, ] lattice_lengths: [ 6.25009, 6.24995, 6.25010, ] lattice_angles: [ 60.001, 59.999, 60.001, ] # degrees, (23, 13, 12) lattice_volume: 1.7263791E+02 convergence: {deltae: -1.332E-15, res2: 2.029E-15, residm: 7.315E-19, diffor: null, } etotal : -1.10366366E+00 entropy : 0.00000000E+00 fermie : 4.64848801E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.62903767E-04, -2.47324612E-09, -5.01829546E-10, ] - [ -2.47324612E-09, 1.63016890E-04, -3.37545549E-09, ] - [ -5.01829546E-10, -3.37545549E-09, 1.62901068E-04, ] pressure_GPa: -4.7939E+00 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg] 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 0.30288585 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 Scale of Primitive Cell (acell) [bohr] 6.25009262570802E+00 6.24995403751050E+00 6.25009999517200E+00 Real space primitive translations (rprimd) [bohr] -6.42083362854754E-02 4.39854138020782E+00 4.43986135437591E+00 4.37668402035182E+00 6.04315106325241E-04 4.46167704924887E+00 4.39736897967339E+00 4.44104624965982E+00 6.32788640676767E-02 Unitary Cell Volume (ucvol) [Bohr^3]= 1.72637907000000E+02 Angles (23,13,12)= [degrees] 6.00008648813019E+01 5.99985173976597E+01 6.00008973159744E+01 Lengths [Bohr] 6.25009262570802E+00 6.24995403751050E+00 6.25009999517200E+00 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.62903766731339E-04 -2.47324611588391E-09 -5.01829545919030E-10 -2.47324611588391E-09 1.63016890077577E-04 -3.37545549012585E-09 -5.01829545919030E-10 -3.37545549012585E-09 1.62901067577718E-04 Total energy (etotal) [Ha]= -1.10366366048360E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-5.30542E-11 Relative =-4.80710E-11 --- Iteration: ( 9/10) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- --- !BeginCycle iteration_state: {dtset: 1, itime: 9, icycle: 1, } solver: {iscf: 7, nstep: 8, nline: 3, wfoptalg: 0, } tolerances: {toldfe: 1.00E-10, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.1036636607725 -1.104E+00 2.161E-16 1.061E-10 ETOT 2 -1.1036636607726 -7.927E-14 1.695E-20 3.801E-12 ETOT 3 -1.1036636607726 -5.329E-15 9.020E-18 3.812E-14 At SCF step 3, etot is converged : for the second time, diff in etot= 5.329E-15 < toldfe= 1.000E-10 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.62924784E-04 sigma(3 2)= 7.06873402E-09 sigma(2 2)= 1.62954120E-04 sigma(3 1)= -4.61110907E-10 sigma(3 3)= 1.62942823E-04 sigma(2 1)= -8.34254017E-09 --- !ResultsGS iteration_state: {dtset: 1, itime: 9, icycle: 1, } comment : Summary of ground state results lattice_vectors: - [ -0.0642163, 4.3984446, 4.4399512, ] - [ 4.3767218, 0.0006116, 4.4617537, ] - [ 4.3973996, 4.4409223, 0.0632937, ] lattice_lengths: [ 6.25009, 6.25004, 6.25003, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 1.7263791E+02 convergence: {deltae: -5.329E-15, res2: 3.812E-14, residm: 9.020E-18, diffor: null, } etotal : -1.10366366E+00 entropy : 0.00000000E+00 fermie : 4.64828561E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.62924784E-04, -8.34254017E-09, -4.61110907E-10, ] - [ -8.34254017E-09, 1.62954120E-04, 7.06873402E-09, ] - [ -4.61110907E-10, 7.06873402E-09, 1.62942823E-04, ] pressure_GPa: -4.7939E+00 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg] 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 0.30288585 ---OUTPUT----------------------------------------------------------------------- Cartesian coordinates (xcart) [bohr] 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Reduced coordinates (xred) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Gradient of E wrt nuclear positions in reduced coordinates (gred) -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 Scale of Primitive Cell (acell) [bohr] 6.25008842908400E+00 6.25003522936798E+00 6.25003363776902E+00 Real space primitive translations (rprimd) [bohr] -6.42162960052057E-02 4.39844456764303E+00 4.43995124118143E+00 4.37672179452755E+00 6.11585104204593E-04 4.46175372780839E+00 4.39739958093375E+00 4.44092234791178E+00 6.32937490251753E-02 Unitary Cell Volume (ucvol) [Bohr^3]= 1.72637907000000E+02 Angles (23,13,12)= [degrees] 6.00002599815426E+01 5.99997361926104E+01 6.00000580442118E+01 Lengths [Bohr] 6.25008842908400E+00 6.25003522936798E+00 6.25003363776902E+00 Stress tensor in cartesian coordinates (strten) [Ha/bohr^3] 1.62924783954613E-04 -8.34254017183435E-09 -4.61110906894773E-10 -8.34254017183435E-09 1.62954120015677E-04 7.06873402304752E-09 -4.61110906894773E-10 7.06873402304752E-09 1.62942822825487E-04 Total energy (etotal) [Ha]= -1.10366366077262E+00 Difference of energy with previous step (new-old): Absolute (Ha)=-2.89017E-10 Relative =-2.61870E-10 At Broyd/MD step 9, gradients are converged : max grad (force/stress) = 1.5792E-06 < tolmxf= 5.0000E-06 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 24.596E-19; max= 90.199E-19 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 1.5830E-15; max dE/dt= 2.4630E-15; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 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 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 6.250088429084 6.250035229368 6.250033637769 bohr = 3.307404348343 3.307376196266 3.307375354028 angstroms prteigrs : about to open file t81o_EIG Fermi (or HOMO) energy (hartree) = 0.04648 Average Vxc (hartree)= -0.29133 Eigenvalues (hartree) for nkpt= 16 k points: kpt# 1, nband= 1, wtk= 0.06250, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.07605 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 1, itime: 9, icycle: 1, } comment : Components of total free energy in Hartree kinetic : 3.02518561907814E-01 hartree : 1.16367073973825E-03 xc : -6.55694067769290E-01 Ewald energy : -1.03742701549737E+00 psp_core : -1.78864364388411E-02 local_psp : 8.02665018906503E-02 non_local_psp : 2.23395124394682E-01 total_energy : -1.10366366077262E+00 total_energy_eV : -3.00322155256165E+01 band_energy : 3.16946864592661E-02 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.62924784E-04 sigma(3 2)= 7.06873402E-09 sigma(2 2)= 1.62954120E-04 sigma(3 1)= -4.61110907E-10 sigma(3 3)= 1.62942823E-04 sigma(2 1)= -8.34254017E-09 -Cartesian components of stress tensor (GPa) [Pressure= -4.7939E+00 GPa] - sigma(1 1)= 4.79341183E+00 sigma(3 2)= 2.07969300E-04 - sigma(2 2)= 4.79427493E+00 sigma(3 1)= -1.35663490E-05 - sigma(3 3)= 4.79394255E+00 sigma(2 1)= -2.45445965E-04 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 6.2500884291E+00 6.2500352294E+00 6.2500336378E+00 Bohr amu 2.43050000E+01 dilatmx 1.05000000E+00 ecut 3.00000000E+00 Hartree ecutsm 1.00000000E+00 Hartree etotal -1.1036636608E+00 fcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 - fftalg 312 intxc 1 ionmov 2 kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 2.50000000E-01 kptopt 0 P mkmem 16 natom 1 nband 1 ngfft 12 12 12 nkpt 16 nline 3 nstep 8 nsym 1 ntime 10 ntypat 1 occ 2.000000 optcell 3 rprim -1.0274461991E-02 7.0374117383E-01 7.1038214764E-01 7.0027153990E-01 9.7853065104E-05 7.1387657254E-01 7.0358014625E-01 7.1054375149E-01 1.0126945340E-02 spgroup 1 strten 1.6292478395E-04 1.6295412002E-04 1.6294282283E-04 7.0687340230E-09 -4.6111090689E-10 -8.3425401718E-09 toldfe 1.00000000E-10 Hartree tolmxf 5.00000000E-06 typat 1 wtk 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250 znucl 12.00000 ================================================================================ 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= 0.9 wall= 1.4 ================================================================================ Calculation completed. .Delivered 39 WARNINGs and 12 COMMENTs to log file. +Overall time at end (sec) : cpu= 0.9 wall= 1.4