.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 12h06 ) - input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/TestBot_MPI1/v7_t63/t63.abi - output file -> t63.abo - root for input files -> t63i - root for output files -> t63o - inpspheads : Reading pseudopotential header in XML form from - /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/Fe-paw-abinit.xml DATASET 1 : space group Im -3 m (#229); Bravais cI (body-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 1. intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18 lnmax = 6 mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 2 nspden = 2 nspinor = 1 nsppol = 2 nsym = 48 n1xccc = 1 ntypat = 2 occopt = 7 xclevel = 2 - mband = 14 mffmem = 1 mkmem = 14 mpw = 91 nfft = 1728 nkpt = 14 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 15 nfftf = 3375 ================================================================================ P This job should need less than 5.942 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.546 Mbytes ; DEN or POT disk file : 0.053 Mbytes. ================================================================================ DATASET 2 : space group Im -3 m (#229); Bravais cI (body-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 2. intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18 lnmax = 6 mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 2 nspden = 2 nspinor = 1 nsppol = 2 nsym = 48 n1xccc = 1 ntypat = 2 occopt = 7 xclevel = 2 - mband = 14 mffmem = 1 mkmem = 14 mpw = 91 nfft = 1728 nkpt = 14 PAW method is used; the additional fine FFT grid is defined by: mgfftf= 15 nfftf = 3375 ================================================================================ P This job should need less than 5.942 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.546 Mbytes ; DEN or POT disk file : 0.053 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 -------- acell 5.4200000000E+00 5.4200000000E+00 5.4200000000E+00 Bohr amu 5.58470000E+01 5.58470000E+01 ecut 8.00000000E+00 Hartree - fftalg 312 getwfk1 0 getwfk2 1 ixc 11 jdtset 1 2 kpt 8.33333333E-02 8.33333333E-02 8.33333333E-02 2.50000000E-01 8.33333333E-02 8.33333333E-02 4.16666667E-01 8.33333333E-02 8.33333333E-02 -8.33333333E-02 8.33333333E-02 8.33333333E-02 2.50000000E-01 2.50000000E-01 8.33333333E-02 -2.50000000E-01 2.50000000E-01 8.33333333E-02 -4.16666667E-01 4.16666667E-01 8.33333333E-02 -2.50000000E-01 4.16666667E-01 8.33333333E-02 -4.16666667E-01 -4.16666667E-01 8.33333333E-02 2.50000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 2.50000000E-01 -4.16666667E-01 4.16666667E-01 2.50000000E-01 -4.16666667E-01 -4.16666667E-01 2.50000000E-01 -4.16666667E-01 4.16666667E-01 4.16666667E-01 kptrlatt 6 0 0 0 6 0 0 0 6 kptrlen 2.81631461E+01 P mkmem 14 natom 1 nband 14 ndtset 2 ngfft 12 12 12 ngfftdg 15 15 15 nkpt 14 nspden 2 nsppol 2 nsym 48 ntypat 2 occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 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1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 occopt 7 pawecutdg 1.00000000E+01 Hartree prtden 0 prteig 0 prtwf1 1 prtwf2 0 rprim -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 spgroup 229 spinat 0.0000000000E+00 0.0000000000E+00 4.0000000000E+00 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 1 0 1 0 1 1 1 0 0 -1 0 -1 0 0 1 0 1 0 0 -1 -1 -1 0 -1 0 -1 0 0 1 1 1 0 0 1 -1 -1 -1 1 0 0 0 0 -1 1 1 1 -1 0 0 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 0 0 1 1 0 0 1 1 1 0 0 -1 -1 0 0 1 0 0 0 1 0 -1 -1 -1 -1 0 0 0 -1 0 1 1 1 0 0 1 -1 -1 -1 0 1 0 0 0 -1 1 1 1 0 -1 0 -1 -1 -1 1 0 0 0 0 1 1 1 1 -1 0 0 0 0 -1 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0 1 0 0 -1 -1 -1 0 1 0 -1 0 0 1 1 1 0 -1 0 0 0 1 0 1 0 -1 -1 -1 0 0 -1 0 -1 0 1 1 1 1 0 0 -1 -1 -1 0 0 1 -1 0 0 1 1 1 0 0 -1 0 1 0 0 0 1 -1 -1 -1 0 -1 0 0 0 -1 1 1 1 -1 -1 -1 1 0 0 0 1 0 1 1 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 0 1 0 -1 -1 -1 0 0 1 0 -1 0 1 1 1 0 0 -1 1 0 0 0 0 1 -1 -1 -1 -1 0 0 0 0 -1 1 1 1 -1 -1 -1 0 1 0 1 0 0 1 1 1 0 -1 0 -1 0 0 0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 1 0 0 0 1 1 1 1 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 -1 -1 -1 1 0 0 0 -1 0 1 1 1 -1 0 0 0 0 1 1 0 0 -1 -1 -1 0 0 -1 -1 0 0 1 1 1 toldfe 1.00000000E-10 Hartree tsmear 8.00000000E-03 Hartree typat1 1 typat2 2 useylm 1 wtk 0.03704 0.11111 0.05556 0.02778 0.11111 0.11111 0.11111 0.11111 0.11111 0.00926 0.02778 0.11111 0.03704 0.02778 znucl 26.00000 26.00000 ================================================================================ chkinp: Checking input parameters for consistency, jdtset= 1. chkinp: Checking input parameters for consistency, jdtset= 2. ================================================================================ == DATASET 1 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 1, } dimensions: {natom: 1, nkpt: 14, mband: 14, nsppol: 2, nspinor: 1, nspden: 2, mpw: 91, } cutoff_energies: {ecut: 8.0, pawecutdg: 10.0, } electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 8.00000000E-03, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: GGA: Perdew-Burke-Ernzerhof functional - ixc=11 Citation for XC functional: J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= -2.7100000 2.7100000 2.7100000 G(1)= 0.0000000 0.1845018 0.1845018 R(2)= 2.7100000 -2.7100000 2.7100000 G(2)= 0.1845018 0.0000000 0.1845018 R(3)= 2.7100000 2.7100000 -2.7100000 G(3)= 0.1845018 0.1845018 0.0000000 Unit cell volume ucvol= 7.9610044E+01 bohr^3 Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 8.000 => boxcut(ratio)= 2.00790 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 10.000 => boxcut(ratio)= 2.10590 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/26fe.num.paw - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/26fe.num.paw - iron - PAW data extracted from US-psp (D.Vanderbilt) - generated by USpp2Abinit v2.2.1 - 26.00000 16.00000 20070813 znucl, zion, pspdat 7 11 2 0 594 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well Pseudopotential format is: paw3 basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2 Spheres core radius: rc_sph= 2.02984247 3 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 594 , AA= 0.95337E-04 BB= 0.16949E-01 - mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 590 , AA= 0.95337E-04 BB= 0.16949E-01 - mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 683 , AA= 0.95337E-04 BB= 0.16949E-01 Shapefunction is NUMERIC type: directly read from atomic data file 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 1 Radial grid used for Vloc is grid 3 Radial grid used for shape functions is grid 1 Compensation charge density is taken into account in XC energy/potential pspatm: atomic psp has been read and splines computed - pspini: atom type 2 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/Fe-paw-abinit.xml - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/Fe-paw-abinit.xml - pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/Fe-paw-abinit.xml Pseudopotential format is: paw10 basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2 Spheres core radius: rc_sph= 2.02984247 3 radial meshes are used: - mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 594 , AA= 0.95337E-04 BB= 0.16949E-01 - mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 590 , AA= 0.95337E-04 BB= 0.16949E-01 - mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 683 , AA= 0.95337E-04 BB= 0.16949E-01 Shapefunction is NUMERIC type: directly read from atomic data file Radius for shape functions = 2.02984247 mmax= 594 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 1 Radial grid used for Vloc is grid 3 Radial grid used for shape functions is grid 1 Compensation charge density is taken into account in XC energy/potential pspatm: atomic psp has been read and splines computed 5.80402498E+02 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 86.056 86.016 ================================================================================ --- !BeginCycle iteration_state: {dtset: 1, } solver: {iscf: 17, nstep: 30, nline: 4, wfoptalg: 10, } tolerances: {toldfe: 1.00E-10, } ... iter Etot(hartree) deltaE(h) residm nres2 magn ETOT 1 -125.89063633086 -1.26E+02 1.36E+01 1.49E+02 1.511 ETOT 2 -124.97911029184 9.12E-01 3.17E-02 6.50E+00 1.488 ETOT 3 -124.61996877198 3.59E-01 3.34E-01 3.12E+01 2.130 ETOT 4 -124.39139826522 2.29E-01 2.59E-02 7.64E+00 2.351 ETOT 5 -124.38119233048 1.02E-02 4.77E-04 5.78E+00 2.352 ETOT 6 -124.32879957896 5.24E-02 1.47E-02 3.93E-02 2.298 ETOT 7 -124.32907634175 -2.77E-04 3.51E-04 1.11E-02 2.295 ETOT 8 -124.32917416998 -9.78E-05 9.06E-05 4.38E-03 2.353 ETOT 9 -124.32924142705 -6.73E-05 1.92E-05 8.60E-03 2.348 ETOT 10 -124.32923139805 1.00E-05 5.20E-06 3.34E-03 2.356 ETOT 11 -124.32920277429 2.86E-05 8.51E-06 6.73E-06 2.357 ETOT 12 -124.32920304182 -2.68E-07 3.84E-07 2.38E-05 2.357 ETOT 13 -124.32920283524 2.07E-07 1.03E-07 1.67E-06 2.357 ETOT 14 -124.32920282964 5.60E-09 7.11E-09 2.65E-07 2.357 ETOT 15 -124.32920282728 2.35E-09 7.47E-09 1.16E-08 2.357 ETOT 16 -124.32920282727 1.23E-11 4.39E-10 4.12E-10 2.357 ETOT 17 -124.32920282726 1.06E-11 1.60E-10 7.62E-11 2.357 At SCF step 17, etot is converged : for the second time, diff in etot= 1.063E-11 < toldfe= 1.000E-10 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 7.55574304E-03 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 7.55574304E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 7.55574304E-03 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 1, } comment : Summary of ground state results lattice_vectors: - [ -2.7100000, 2.7100000, 2.7100000, ] - [ 2.7100000, -2.7100000, 2.7100000, ] - [ 2.7100000, 2.7100000, -2.7100000, ] lattice_lengths: [ 4.69386, 4.69386, 4.69386, ] lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12) lattice_volume: 7.9610044E+01 convergence: {deltae: 1.063E-11, res2: 7.618E-11, residm: 1.596E-10, diffor: null, } etotal : -1.24329203E+02 entropy : 0.00000000E+00 fermie : 2.58864446E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 7.55574304E-03, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 7.55574304E-03, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 7.55574304E-03, ] pressure_GPa: -2.2230E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe] 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 and magnetization densities in atomic spheres: --------------------------------------------------------------------- Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment. Atom Radius up_density dn_density Total(up+dn) Diff(up-dn) 1 2.02984 8.337012 5.896679 14.233691 2.440333 --------------------------------------------------------------------- Sum: 8.337012 5.896679 14.233691 2.440333 Total magnetization (from the atomic spheres): 2.440333 Total magnetization (exact up - dn): 2.356803 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 9.576955286204862 Compensation charge over fine fft grid = 9.576888175125838 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 - Spin component 1 -2.53831 0.26334 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.26334 0.06298 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 -1.81710 0.00000 0.00000 0.07938 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 -1.81710 0.00000 0.00000 0.07938 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 -1.81710 0.00000 0.00000 0.07938 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.07938 0.00000 0.00000 0.01691 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.07938 0.00000 0.00000 0.01691 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.07938 0.00000 0.00000 0.01691 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.22332 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.22332 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.22691 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.22332 ... ... only 12 components have been written... Atom # 1 - Spin component 2 -2.47606 0.24867 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.24867 0.06380 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 -1.73723 0.00000 0.00000 0.06972 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 -1.73723 0.00000 0.00000 0.06972 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 -1.73723 0.00000 0.00000 0.06972 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.06972 0.00000 0.00000 0.01755 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.06972 0.00000 0.00000 0.01755 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.06972 0.00000 0.00000 0.01755 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16397 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16397 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16068 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16397 ... ... only 12 components have been written... Augmentation waves occupancies Rhoij: Atom # 1 - Spin component 1 0.99921 -0.02033 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... -0.02033 0.65063 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 1.00562 0.00000 0.00000 0.02173 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 1.00562 0.00000 0.00000 0.02173 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 1.00562 0.00000 0.00000 0.02173 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.02173 0.00000 0.00000 0.71749 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.02173 0.00000 0.00000 0.71749 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.02173 0.00000 0.00000 0.71749 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00191 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00191 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.99312 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00191 ... ... only 12 components have been written... Atom # 1 - Spin component 2 0.99974 -0.01372 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... -0.01372 0.68331 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 1.00683 0.00000 0.00000 0.04380 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 1.00683 0.00000 0.00000 0.04380 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 1.00683 0.00000 0.00000 0.04380 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.04380 0.00000 0.00000 0.96388 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.04380 0.00000 0.00000 0.96388 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.04380 0.00000 0.00000 0.96388 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.60508 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.60508 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.41048 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.60508 ... ... only 12 components have been written... ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 75.707E-14; max= 15.964E-11 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; 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= 5.420000000000 5.420000000000 5.420000000000 bohr = 2.868140470558 2.868140470558 2.868140470558 angstroms Fermi (or HOMO) energy (hartree) = 0.25886 Average Vxc (hartree)= -0.50478 Magnetization (Bohr magneton)= 2.35681416E+00 Total spin up = 9.17840708E+00 Total spin down = 6.82159292E+00 Eigenvalues (hartree) for nkpt= 14 k points, SPIN UP: kpt# 1, nband= 14, wtk= 0.03704, kpt= 0.0833 0.0833 0.0833 (reduced coord) -3.00045 -1.74104 -1.73910 -1.73910 0.01976 0.16452 0.16452 0.21085 0.21085 0.21253 0.96804 0.96804 1.09186 1.21489 occupation numbers for kpt# 1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 prteigrs : prtvol=0 or 1, do not print more k-points. Eigenvalues (hartree) for nkpt= 14 k points, SPIN DOWN: kpt# 1, nband= 14, wtk= 0.03704, kpt= 0.0833 0.0833 0.0833 (reduced coord) -2.89656 -1.63974 -1.63724 -1.63724 0.02480 0.24185 0.24185 0.29634 0.30847 0.30847 0.97650 0.97650 1.11992 1.20396 occupation numbers for kpt# 1 1.00000 1.00000 1.00000 1.00000 1.00000 0.99869 0.99869 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. --- !EnergyTerms iteration_state : {dtset: 1, } comment : Components of total free energy in Hartree kinetic : 9.43397171717230E+00 hartree : 2.34259388005222E+01 xc : -1.17481902836671E+01 Ewald energy : -8.59449965935601E+01 psp_core : 7.29056874017293E+00 local_psp : -5.93677602152484E+01 spherical_terms : -7.41806262174111E+00 internal : -1.24328530456349E+02 '-kT*entropy' : -6.75223240642132E-04 total_energy : -1.24329205679590E+02 total_energy_eV : -3.38316974075621E+03 ... --- !EnergyTermsDC iteration_state : {dtset: 1, } comment : '"Double-counting" decomposition of free energy' band_energy : -1.46182694122689E+01 Ewald energy : -8.59449965935601E+01 psp_core : 7.29056874017293E+00 xc_dc : -1.98362420995506E+01 spherical_terms : -1.12195882388126E+01 internal : -1.24328527604019E+02 '-kT*entropy' : -6.75223240642132E-04 total_energy_dc : -1.24329202827260E+02 total_energy_dc_eV : -3.38316966314037E+03 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 7.55574304E-03 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 7.55574304E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 7.55574304E-03 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -2.2230E+02 GPa] - sigma(1 1)= 2.22297598E+02 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 2.22297598E+02 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 2.22297598E+02 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 2 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 2, } dimensions: {natom: 1, nkpt: 14, mband: 14, nsppol: 2, nspinor: 1, nspden: 2, mpw: 91, } cutoff_energies: {ecut: 8.0, pawecutdg: 10.0, } electrons: {nelect: 1.60000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 8.00000000E-03, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 1. Exchange-correlation functional for the present dataset will be: GGA: Perdew-Burke-Ernzerhof functional - ixc=11 Citation for XC functional: J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= -2.7100000 2.7100000 2.7100000 G(1)= 0.0000000 0.1845018 0.1845018 R(2)= 2.7100000 -2.7100000 2.7100000 G(2)= 0.1845018 0.0000000 0.1845018 R(3)= 2.7100000 2.7100000 -2.7100000 G(3)= 0.1845018 0.1845018 0.0000000 Unit cell volume ucvol= 7.9610044E+01 bohr^3 Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees Coarse grid specifications (used for wave-functions): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 8.000 => boxcut(ratio)= 2.00790 Fine grid specifications (used for densities): getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 10.000 => boxcut(ratio)= 2.10590 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t63o_DS1_WFK _setup2: Arith. and geom. avg. npw (full set) are 86.056 86.016 ================================================================================ --- !BeginCycle iteration_state: {dtset: 2, } solver: {iscf: 17, nstep: 30, nline: 4, wfoptalg: 10, } tolerances: {toldfe: 1.00E-10, } ... iter Etot(hartree) deltaE(h) residm nres2 magn ETOT 1 -124.32920282723 -1.24E+02 9.90E-12 3.97E-10 2.357 ETOT 2 -124.32920282723 -2.13E-12 4.02E-13 5.66E-10 2.357 ETOT 3 -124.32920282723 9.34E-12 2.30E-12 4.29E-13 2.357 At SCF step 3, etot is converged : for the second time, diff in etot= 9.337E-12 < toldfe= 1.000E-10 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 7.55585298E-03 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 7.55585298E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 7.55585298E-03 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 2, } comment : Summary of ground state results lattice_vectors: - [ -2.7100000, 2.7100000, 2.7100000, ] - [ 2.7100000, -2.7100000, 2.7100000, ] - [ 2.7100000, 2.7100000, -2.7100000, ] lattice_lengths: [ 4.69386, 4.69386, 4.69386, ] lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12) lattice_volume: 7.9610044E+01 convergence: {deltae: 9.337E-12, res2: 4.290E-13, residm: 2.301E-12, diffor: null, } etotal : -1.24329203E+02 entropy : 0.00000000E+00 fermie : 2.58864154E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 7.55585298E-03, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 7.55585298E-03, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 7.55585298E-03, ] pressure_GPa: -2.2230E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe] 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 and magnetization densities in atomic spheres: --------------------------------------------------------------------- Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment. Atom Radius up_density dn_density Total(up+dn) Diff(up-dn) 1 2.02984 8.337013 5.896680 14.233693 2.440333 --------------------------------------------------------------------- Sum: 8.337013 5.896680 14.233693 2.440333 Total magnetization (from the atomic spheres): 2.440333 Total magnetization (exact up - dn): 2.356803 PAW TEST: ==== Compensation charge inside spheres ============ The following values must be close to each other ... Compensation charge over spherical meshes = 9.576955176718091 Compensation charge over fine fft grid = 9.576890259608980 ==== Results concerning PAW augmentation regions ==== Total pseudopotential strength Dij (hartree): Atom # 1 - Spin component 1 -2.53831 0.26334 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.26334 0.06298 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 -1.81710 0.00000 0.00000 0.07938 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 -1.81710 0.00000 0.00000 0.07938 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 -1.81710 0.00000 0.00000 0.07938 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.07938 0.00000 0.00000 0.01691 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.07938 0.00000 0.00000 0.01691 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.07938 0.00000 0.00000 0.01691 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.22332 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.22332 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.22691 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.22332 ... ... only 12 components have been written... Atom # 1 - Spin component 2 -2.47606 0.24867 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.24867 0.06380 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 -1.73723 0.00000 0.00000 0.06972 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 -1.73723 0.00000 0.00000 0.06972 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 -1.73723 0.00000 0.00000 0.06972 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.06972 0.00000 0.00000 0.01755 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.06972 0.00000 0.00000 0.01755 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.06972 0.00000 0.00000 0.01755 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16397 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16397 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16068 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.16397 ... ... only 12 components have been written... Augmentation waves occupancies Rhoij: Atom # 1 - Spin component 1 0.99921 -0.02033 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... -0.02033 0.65063 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 1.00562 0.00000 0.00000 0.02173 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 1.00562 0.00000 0.00000 0.02173 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 1.00562 0.00000 0.00000 0.02173 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.02173 0.00000 0.00000 0.71749 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.02173 0.00000 0.00000 0.71749 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.02173 0.00000 0.00000 0.71749 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00191 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00191 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.99312 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.00191 ... ... only 12 components have been written... Atom # 1 - Spin component 2 0.99974 -0.01372 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... -0.01372 0.68331 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 1.00683 0.00000 0.00000 0.04379 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 1.00683 0.00000 0.00000 0.04379 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 1.00683 0.00000 0.00000 0.04379 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.04379 0.00000 0.00000 0.96388 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.04379 0.00000 0.00000 0.96388 0.00000 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.04379 0.00000 0.00000 0.96388 0.00000 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.60508 0.00000 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.60508 0.00000 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.41048 0.00000 ... 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.60508 ... ... only 12 components have been written... ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 70.347E-14; max= 23.013E-13 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; 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= 5.420000000000 5.420000000000 5.420000000000 bohr = 2.868140470558 2.868140470558 2.868140470558 angstroms Fermi (or HOMO) energy (hartree) = 0.25886 Average Vxc (hartree)= -0.50478 Magnetization (Bohr magneton)= 2.35681439E+00 Total spin up = 9.17840719E+00 Total spin down = 6.82159281E+00 Eigenvalues (hartree) for nkpt= 14 k points, SPIN UP: kpt# 1, nband= 14, wtk= 0.03704, kpt= 0.0833 0.0833 0.0833 (reduced coord) -3.00045 -1.74105 -1.73910 -1.73910 0.01976 0.16452 0.16452 0.21085 0.21085 0.21253 0.96804 0.96804 1.09186 1.21489 occupation numbers for kpt# 1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 prteigrs : prtvol=0 or 1, do not print more k-points. Eigenvalues (hartree) for nkpt= 14 k points, SPIN DOWN: kpt# 1, nband= 14, wtk= 0.03704, kpt= 0.0833 0.0833 0.0833 (reduced coord) -2.89656 -1.63974 -1.63724 -1.63724 0.02480 0.24185 0.24185 0.29634 0.30847 0.30847 0.97650 0.97650 1.11992 1.20396 occupation numbers for kpt# 1 1.00000 1.00000 1.00000 1.00000 1.00000 0.99869 0.99869 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. --- !EnergyTerms iteration_state : {dtset: 2, } comment : Components of total free energy in Hartree kinetic : 9.43397202511323E+00 hartree : 2.34259328957087E+01 xc : -1.17481893479138E+01 Ewald energy : -8.59449965935601E+01 psp_core : 7.29056874017294E+00 local_psp : -5.93677527320564E+01 spherical_terms : -7.41806221285443E+00 internal : -1.24328527225390E+02 '-kT*entropy' : -6.75224980505059E-04 total_energy : -1.24329202450370E+02 total_energy_eV : -3.38316965288468E+03 ... --- !EnergyTermsDC iteration_state : {dtset: 2, } comment : '"Double-counting" decomposition of free energy' band_energy : -1.46182748738205E+01 Ewald energy : -8.59449965935601E+01 psp_core : 7.29056874017294E+00 xc_dc : -1.98362364751022E+01 spherical_terms : -1.12195883999353E+01 internal : -1.24328527602245E+02 '-kT*entropy' : -6.75224980505059E-04 total_energy_dc : -1.24329202827226E+02 total_energy_dc_eV : -3.38316966313943E+03 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 7.55585298E-03 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 7.55585298E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 7.55585298E-03 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -2.2230E+02 GPa] - sigma(1 1)= 2.22300832E+02 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 2.22300832E+02 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 2.22300832E+02 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 5.4200000000E+00 5.4200000000E+00 5.4200000000E+00 Bohr amu 5.58470000E+01 5.58470000E+01 ecut 8.00000000E+00 Hartree etotal1 -1.2432920283E+02 etotal2 -1.2432920283E+02 fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 fcart2 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 - fftalg 312 getwfk1 0 getwfk2 1 ixc 11 jdtset 1 2 kpt 8.33333333E-02 8.33333333E-02 8.33333333E-02 2.50000000E-01 8.33333333E-02 8.33333333E-02 4.16666667E-01 8.33333333E-02 8.33333333E-02 -8.33333333E-02 8.33333333E-02 8.33333333E-02 2.50000000E-01 2.50000000E-01 8.33333333E-02 -2.50000000E-01 2.50000000E-01 8.33333333E-02 -4.16666667E-01 4.16666667E-01 8.33333333E-02 -2.50000000E-01 4.16666667E-01 8.33333333E-02 -4.16666667E-01 -4.16666667E-01 8.33333333E-02 2.50000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 2.50000000E-01 -4.16666667E-01 4.16666667E-01 2.50000000E-01 -4.16666667E-01 -4.16666667E-01 2.50000000E-01 -4.16666667E-01 4.16666667E-01 4.16666667E-01 kptrlatt 6 0 0 0 6 0 0 0 6 kptrlen 2.81631461E+01 P mkmem 14 natom 1 nband 14 ndtset 2 ngfft 12 12 12 ngfftdg 15 15 15 nkpt 14 nspden 2 nsppol 2 nsym 48 ntypat 2 occ1 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 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0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.999625 0.999625 0.994269 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.998686 0.998686 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.931670 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.682005 0.682005 0.302614 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.999767 0.999619 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.987627 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.999858 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.999999 0.213782 0.213782 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.174286 0.000014 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.233979 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 occopt 7 pawecutdg 1.00000000E+01 Hartree prtden 0 prteig 0 prtwf1 1 prtwf2 0 rprim -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 spgroup 229 spinat 0.0000000000E+00 0.0000000000E+00 4.0000000000E+00 strten1 7.5557430417E-03 7.5557430417E-03 7.5557430417E-03 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten2 7.5558529818E-03 7.5558529818E-03 7.5558529818E-03 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 1 0 1 0 1 1 1 0 0 -1 0 -1 0 0 1 0 1 0 0 -1 -1 -1 0 -1 0 -1 0 0 1 1 1 0 0 1 -1 -1 -1 1 0 0 0 0 -1 1 1 1 -1 0 0 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 -1 -1 -1 0 0 1 1 0 0 1 1 1 0 0 -1 -1 0 0 1 0 0 0 1 0 -1 -1 -1 -1 0 0 0 -1 0 1 1 1 0 0 1 -1 -1 -1 0 1 0 0 0 -1 1 1 1 0 -1 0 -1 -1 -1 1 0 0 0 0 1 1 1 1 -1 0 0 0 0 -1 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0 1 0 0 -1 -1 -1 0 1 0 -1 0 0 1 1 1 0 -1 0 0 0 1 0 1 0 -1 -1 -1 0 0 -1 0 -1 0 1 1 1 1 0 0 -1 -1 -1 0 0 1 -1 0 0 1 1 1 0 0 -1 0 1 0 0 0 1 -1 -1 -1 0 -1 0 0 0 -1 1 1 1 -1 -1 -1 1 0 0 0 1 0 1 1 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 0 1 0 -1 -1 -1 0 0 1 0 -1 0 1 1 1 0 0 -1 1 0 0 0 0 1 -1 -1 -1 -1 0 0 0 0 -1 1 1 1 -1 -1 -1 0 1 0 1 0 0 1 1 1 0 -1 0 -1 0 0 0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 1 0 0 0 1 1 1 1 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 -1 -1 -1 1 0 0 0 -1 0 1 1 1 -1 0 0 0 0 1 1 0 0 -1 -1 -1 0 0 -1 -1 0 0 1 1 1 toldfe 1.00000000E-10 Hartree tsmear 8.00000000E-03 Hartree typat1 1 typat2 2 useylm 1 wtk 0.03704 0.11111 0.05556 0.02778 0.11111 0.11111 0.11111 0.11111 0.11111 0.00926 0.02778 0.11111 0.03704 0.02778 znucl 26.00000 26.00000 ================================================================================ - 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] 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 - - [3] 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 - - [4] 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: - - [5] 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= 5.5 wall= 5.5 ================================================================================ Calculation completed. .Delivered 8 WARNINGs and 3 COMMENTs to log file. +Overall time at end (sec) : cpu= 5.5 wall= 5.5