.Version 9.7.2 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 : Thu 10 Feb 2022. - ( at 14h14 ) - input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__beuken/tests/TestBot_MPI1/tutorial_tspin_3/tspin_3.abi - output file -> tspin_3.abo - root for input files -> tspin_3i - root for output files -> tspin_3o DATASET 1 : magnetic group, Shubnikov type IV Fedorov space group Pm m m (# 47) Magnetic Bravais lattice tP_C (primitive tetrag., C-magnetic, #24) ================================================================================ Values of the parameters that define the memory need for DATASET 1. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6 lnmax = 6 mgfft = 30 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 2 nspinor = 1 nsppol = 2 nsym = 16 n1xccc = 2501 ntypat = 1 occopt = 3 xclevel = 1 - mband = 20 mffmem = 1 mkmem = 4 mpw = 873 nfft = 17280 nkpt = 4 ================================================================================ P This job should need less than 11.796 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 2.133 Mbytes ; DEN or POT disk file : 0.266 Mbytes. ================================================================================ DATASET 2 : magnetic group, Shubnikov type IV Fedorov space group Pm m m (# 47) Magnetic Bravais lattice tP_C (primitive tetrag., C-magnetic, #24) ================================================================================ Values of the parameters that define the memory need for DATASET 2. intxc = 0 ionmov = 0 iscf = -3 lmnmax = 6 lnmax = 6 mgfft = 30 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 2 nspinor = 1 nsppol = 2 nsym = 16 n1xccc = 2501 ntypat = 1 occopt = 3 xclevel = 1 - mband = 20 mffmem = 1 mkmem = 4 mpw = 868 nfft = 17280 nkpt = 4 ================================================================================ P This job should need less than 7.564 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 2.121 Mbytes ; DEN or POT disk file : 0.266 Mbytes. ================================================================================ DATASET 3 : magnetic group, Shubnikov type IV Fedorov space group Pm m m (# 47) Magnetic Bravais lattice tP_C (primitive tetrag., C-magnetic, #24) ================================================================================ Values of the parameters that define the memory need for DATASET 3. intxc = 0 ionmov = 0 iscf = -3 lmnmax = 6 lnmax = 6 mgfft = 30 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 2 nspinor = 1 nsppol = 2 nsym = 16 n1xccc = 2501 ntypat = 1 occopt = 3 xclevel = 1 - mband = 20 mffmem = 1 mkmem = 4 mpw = 868 nfft = 17280 nkpt = 4 ================================================================================ P This job should need less than 7.564 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 2.121 Mbytes ; DEN or POT disk file : 0.266 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 6.6000000000E+00 6.6000000000E+00 6.6000000000E+00 Bohr amu 5.58470000E+01 ecut 2.50000000E+01 Hartree - fftalg 312 getden1 0 getden2 1 getden3 1 iatsph2 1 iatsph3 2 iscf1 7 iscf2 -3 iscf3 -3 ixc -1012 jdtset 1 2 3 kpt1 1.25000000E-01 1.25000000E-01 2.50000000E-01 3.75000000E-01 1.25000000E-01 2.50000000E-01 1.25000000E-01 3.75000000E-01 2.50000000E-01 3.75000000E-01 3.75000000E-01 2.50000000E-01 kpt2 1.66666667E-01 1.66666667E-01 2.50000000E-01 5.00000000E-01 1.66666667E-01 2.50000000E-01 1.66666667E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 kpt3 1.66666667E-01 1.66666667E-01 2.50000000E-01 5.00000000E-01 1.66666667E-01 2.50000000E-01 1.66666667E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 kptrlatt1 4 0 0 0 4 0 0 0 2 kptrlatt2 3 0 0 0 3 0 0 0 2 kptrlatt3 3 0 0 0 3 0 0 0 2 kptrlen 1.32000000E+01 P mkmem 4 natom 2 natsph2 1 natsph3 1 nband 20 nbdbuf1 0 nbdbuf2 2 nbdbuf3 2 ndtset 3 ngfft 24 24 30 nkpt 4 nspden 2 nsppol 2 nstep 70 nsym 16 ntypat 1 occ 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 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 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 1.000000 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 occopt 3 prtdos1 1 prtdos2 3 prtdos3 3 ratsph1 2.00000000E+00 Bohr ratsph2 2.40000000E+00 Bohr ratsph3 2.40000000E+00 Bohr rprim 5.0000000000E-01 -5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 spgroup 47 spinat 0.0000000000E+00 0.0000000000E+00 4.0000000000E+00 0.0000000000E+00 0.0000000000E+00 -4.0000000000E+00 symafm 1 -1 1 -1 1 -1 1 -1 1 -1 1 -1 1 -1 1 -1 symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1 1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 1 tnons 0.0000000 0.0000000 0.0000000 0.5000000 -0.0000000 0.5000000 0.0000000 0.0000000 0.0000000 0.5000000 -0.0000000 0.5000000 0.0000000 0.0000000 0.0000000 0.5000000 -0.0000000 0.5000000 0.0000000 0.0000000 0.0000000 0.5000000 -0.0000000 0.5000000 0.0000000 0.0000000 0.0000000 0.5000000 -0.0000000 0.5000000 0.0000000 0.0000000 0.0000000 0.5000000 -0.0000000 0.5000000 0.0000000 0.0000000 0.0000000 0.5000000 -0.0000000 0.5000000 0.0000000 0.0000000 0.0000000 0.5000000 -0.0000000 0.5000000 tolwfr 1.00000000E-07 tsmear 1.00000000E-03 Hartree typat 1 1 wtk1 0.25000 0.25000 0.25000 0.25000 wtk2 0.44444 0.22222 0.22222 0.11111 wtk3 0.44444 0.22222 0.22222 0.11111 xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 8.7314239417E-01 -8.7314239417E-01 1.7462847883E+00 xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.6500000000E+00 -1.6500000000E+00 3.3000000000E+00 xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 5.0000000000E-01 -6.5183548794E-18 5.0000000000E-01 znucl 26.00000 ================================================================================ chkinp: Checking input parameters for consistency, jdtset= 1. chkinp: Checking input parameters for consistency, jdtset= 2. chkinp: Checking input parameters for consistency, jdtset= 3. ================================================================================ == DATASET 1 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 1, } dimensions: {natom: 2, nkpt: 4, mband: 20, nsppol: 2, nspinor: 1, nspden: 2, mpw: 873, } cutoff_energies: {ecut: 25.0, pawecutdg: -1.0, } electrons: {nelect: 3.20000000E+01, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 1.00000000E-03, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 3.3000000 -3.3000000 0.0000000 G(1)= 0.1515152 -0.1515152 0.0000000 R(2)= 3.3000000 3.3000000 0.0000000 G(2)= 0.1515152 0.1515152 0.0000000 R(3)= 0.0000000 0.0000000 6.6000000 G(3)= 0.0000000 0.0000000 0.1515152 Unit cell volume ucvol= 1.4374800E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 30 ecut(hartree)= 25.000 => boxcut(ratio)= 2.01949 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__beuken/tests/Psps_for_tests/Pseudodojo_nc_sr_04_pw_standard_psp8/Fe.psp8 - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__beuken/tests/Psps_for_tests/Pseudodojo_nc_sr_04_pw_standard_psp8/Fe.psp8 - Fe ONCVPSP-3.3.0 r_core= 1.26437 1.20546 1.56719 - 26.00000 16.00000 171102 znucl, zion, pspdat 8 -1012 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 5.99000000000000 3.00000000000000 0.00000000000000 rchrg,fchrg,qchrg nproj 2 2 2 extension_switch 1 pspatm : epsatm= 15.14527328 --- l ekb(1:nproj) --> 0 10.102794 1.450128 1 1.554943 -0.538064 2 -5.598275 -2.050812 pspatm: atomic psp has been read and splines computed 9.69297490E+02 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 861.250 861.219 ================================================================================ --- !BeginCycle iteration_state: {dtset: 1, } solver: {iscf: 7, nstep: 70, nline: 4, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-07, } ... iter Etot(hartree) deltaE(h) residm vres2 magn ETOT 1 -249.41550018738 -2.49E+02 2.58E-01 2.99E+02 0.500 ETOT 2 -249.07682487779 3.39E-01 5.78E-03 2.42E+03 0.997 ETOT 3 -248.33180756741 7.45E-01 6.50E-03 6.43E+03 1.545 ETOT 4 -249.72572741188 -1.39E+00 2.30E-03 2.39E+00 0.081 ETOT 5 -249.72590105738 -1.74E-04 3.43E-04 1.11E+01 0.026 ETOT 6 -249.72883113646 -2.93E-03 8.23E-05 8.01E-01 0.021 ETOT 7 -249.72955719606 -7.26E-04 5.69E-05 1.31E-01 0.015 ETOT 8 -249.72989288297 -3.36E-04 9.93E-05 2.85E-02 0.001 ETOT 9 -249.72992720068 -3.43E-05 1.72E-05 2.61E-03 0.004 ETOT 10 -249.72993162282 -4.42E-06 4.39E-05 1.43E-04 0.003 ETOT 11 -249.72993183564 -2.13E-07 1.06E-05 2.16E-05 0.001 ETOT 12 -249.72993184385 -8.21E-09 2.98E-05 3.76E-06 0.001 ETOT 13 -249.72993184595 -2.09E-09 7.20E-06 2.11E-06 0.001 ETOT 14 -249.72993184671 -7.65E-10 2.12E-05 2.35E-07 0.000 ETOT 15 -249.72993184675 -3.91E-11 5.02E-06 3.40E-08 0.000 ETOT 16 -249.72993184678 -2.72E-11 1.50E-05 3.11E-09 0.000 ETOT 17 -249.72993184678 -1.17E-12 3.50E-06 2.35E-10 0.000 ETOT 18 -249.72993184678 -3.04E-12 1.06E-05 5.21E-12 0.000 ETOT 19 -249.72993184678 -5.12E-13 2.43E-06 1.09E-11 0.000 ETOT 20 -249.72993184678 9.09E-13 7.46E-06 5.36E-12 0.000 ETOT 21 -249.72993184679 -2.02E-12 1.69E-06 5.48E-12 0.000 ETOT 22 -249.72993184679 8.81E-13 5.23E-06 1.18E-11 0.000 ETOT 23 -249.72993184679 -1.45E-12 1.18E-06 2.00E-11 0.000 ETOT 24 -249.72993184679 -3.98E-13 3.66E-06 1.47E-11 0.000 ETOT 25 -249.72993184678 2.19E-12 8.16E-07 1.63E-11 0.000 ETOT 26 -249.72993184679 -3.38E-12 2.56E-06 5.68E-11 0.000 ETOT 27 -249.72993184679 -1.85E-12 5.66E-07 2.39E-11 0.000 ETOT 28 -249.72993184679 6.54E-13 1.78E-06 2.37E-11 0.000 ETOT 29 -249.72993184679 3.78E-12 3.92E-07 2.18E-11 0.000 ETOT 30 -249.72993184679 -2.73E-12 1.24E-06 7.80E-12 0.000 ETOT 31 -249.72993184679 -5.68E-14 2.72E-07 2.19E-12 0.000 ETOT 32 -249.72993184678 4.92E-12 8.63E-07 1.08E-12 0.000 ETOT 33 -249.72993184679 -4.43E-12 1.92E-07 1.48E-12 0.000 ETOT 34 -249.72993184679 -8.24E-13 6.00E-07 3.27E-13 0.000 ETOT 35 -249.72993184679 1.34E-12 1.39E-07 2.75E-13 0.000 ETOT 36 -249.72993184678 2.81E-12 4.17E-07 1.56E-14 0.000 ETOT 37 -249.72993184679 -3.67E-12 1.00E-07 3.27E-14 0.000 ETOT 38 -249.72993184679 4.83E-13 9.88E-08 5.11E-15 0.000 At SCF step 38 max residual= 9.88E-08 < tolwfr= 1.00E-07 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.19935079E-02 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.19935079E-02 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.89323421E-02 sigma(2 1)= 8.98589338E-04 --- !ResultsGS iteration_state: {dtset: 1, } comment : Summary of ground state results lattice_vectors: - [ 3.3000000, -3.3000000, 0.0000000, ] - [ 3.3000000, 3.3000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 6.6000000, ] lattice_lengths: [ 4.66690, 4.66690, 6.60000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.4374800E+02 convergence: {deltae: 4.832E-13, res2: 5.111E-15, residm: 9.879E-08, diffor: null, } etotal : -2.49729932E+02 entropy : 0.00000000E+00 fermie : 5.24721312E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 2.19935079E-02, 8.98589338E-04, 0.00000000E+00, ] - [ 8.98589338E-04, 2.19935079E-02, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 1.89323421E-02, ] pressure_GPa: -6.1705E+02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe] - [ 5.0000E-01, -6.5184E-18, 5.0000E-01, Fe] cartesian_forces: # hartree/bohr - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] - [ -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 2.00000 7.748691 6.574578 14.323268 1.174113 2 2.00000 6.574871 7.748394 14.323265 -1.173524 --------------------------------------------------------------------- Sum: 14.323561 14.322972 28.646534 0.000589 Total magnetization (from the atomic spheres): 0.000589 Total magnetization (exact up - dn): 0.000378 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 33.608E-09; max= 98.795E-09 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.500000000000 -0.000000000000 0.500000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 0.87314239417350 -0.87314239417350 1.74628478834700 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 2 -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 2 -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= 6.600000000000 6.600000000000 6.600000000000 bohr = 3.492569576694 3.492569576694 3.492569576694 angstroms prteigrs : about to open file tspin_3o_DS1_EIG Fermi (or HOMO) energy (hartree) = 0.52472 Average Vxc (hartree)= -0.53709 Magnetization (Bohr magneton)= 3.78323207E-04 Total spin up = 1.60001892E+01 Total spin down = 1.59998108E+01 Eigenvalues (hartree) for nkpt= 4 k points, SPIN UP: kpt# 1, nband= 20, wtk= 0.25000, kpt= 0.1250 0.1250 0.2500 (reduced coord) -2.75605 -2.71223 -1.51270 -1.50656 -1.50210 -1.46161 -1.45611 -1.45482 0.25613 0.34137 0.38203 0.41369 0.41915 0.46181 0.48400 0.50628 0.52101 0.54006 0.56339 0.64501 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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.97604 0.00000 0.00000 0.00000 prteigrs : prtvol=0 or 1, do not print more k-points. Eigenvalues (hartree) for nkpt= 4 k points, SPIN DOWN: kpt# 1, nband= 20, wtk= 0.25000, kpt= 0.1250 0.1250 0.2500 (reduced coord) -2.75603 -2.71222 -1.51268 -1.50654 -1.50208 -1.46160 -1.45610 -1.45480 0.25612 0.34137 0.38204 0.41370 0.41916 0.46182 0.48401 0.50629 0.52102 0.54007 0.56340 0.64501 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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.97584 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 : 1.11916963260498E+02 hartree : 6.09790314832766E+01 xc : -3.49149036284734E+01 Ewald energy : -1.73814893681453E+02 psp_core : 6.74303287608642E+00 local_psp : -2.07720160551851E+02 non_local_psp : -1.29187364402585E+01 internal : -2.49729666682175E+02 '-kT*entropy' : -2.65164612242410E-04 total_energy : -2.49729931846788E+02 total_energy_eV : -6.79549703681458E+03 band_energy : -2.19951136744701E+01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.19935079E-02 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.19935079E-02 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.89323421E-02 sigma(2 1)= 8.98589338E-04 -Cartesian components of stress tensor (GPa) [Pressure= -6.1705E+02 GPa] - sigma(1 1)= 6.47071234E+02 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 6.47071234E+02 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 5.57008642E+02 sigma(2 1)= 2.64374066E+01 ================================================================================ == DATASET 2 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 2, } dimensions: {natom: 2, nkpt: 4, mband: 20, nsppol: 2, nspinor: 1, nspden: 2, mpw: 868, } cutoff_energies: {ecut: 25.0, pawecutdg: -1.0, } electrons: {nelect: 3.20000000E+01, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 1.00000000E-03, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -3, paral_kgb: 0, } ... mkfilename : getden/=0, take file _DEN from output of DATASET 1. Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 3.3000000 -3.3000000 0.0000000 G(1)= 0.1515152 -0.1515152 0.0000000 R(2)= 3.3000000 3.3000000 0.0000000 G(2)= 0.1515152 0.1515152 0.0000000 R(3)= 0.0000000 0.0000000 6.6000000 G(3)= 0.0000000 0.0000000 0.1515152 Unit cell volume ucvol= 1.4374800E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 30 ecut(hartree)= 25.000 => boxcut(ratio)= 2.01949 -------------------------------------------------------------------------------- ================================================================================ --- !BeginCycle iteration_state: {dtset: 2, } solver: {iscf: -3, nstep: 70, nline: 4, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-07, } ... iter Etot(hartree) deltaE(h) residm vres2 magn prteigrs : about to open file tspin_3o_DS2_EIG SPIN UP channel Non-SCF case, kpt 1 ( 0.16667 0.16667 0.25000), residuals and eigenvalues= 1.21E-08 5.28E-08 1.58E-08 3.83E-08 1.81E-08 4.41E-08 5.08E-08 3.42E-08 9.18E-09 4.15E-08 3.56E-08 6.11E-08 6.10E-08 3.93E-08 8.01E-08 3.33E-08 6.89E-08 5.23E-08 3.43E-08 3.88E-07 -2.7554E+00 -2.7117E+00 -1.5114E+00 -1.5066E+00 -1.5021E+00 -1.4612E+00 -1.4554E+00 -1.4547E+00 2.7576E-01 3.5525E-01 3.8758E-01 4.1208E-01 4.2267E-01 4.6844E-01 4.8094E-01 5.0446E-01 5.2977E-01 5.3563E-01 5.6345E-01 6.7768E-01 prteigrs : prtvol=0 or 1, do not print more k-points. SPIN DOWN channel Non-SCF case, kpt 1 ( 0.16667 0.16667 0.25000), residuals and eigenvalues= 7.14E-08 9.12E-08 7.56E-08 3.97E-08 5.19E-08 5.11E-08 8.47E-08 4.42E-08 9.59E-09 5.47E-08 9.19E-08 3.30E-08 8.20E-08 4.12E-08 3.50E-08 5.02E-08 9.65E-08 4.84E-08 6.72E-08 5.41E-07 -2.7554E+00 -2.7117E+00 -1.5114E+00 -1.5065E+00 -1.5021E+00 -1.4612E+00 -1.4554E+00 -1.4547E+00 2.7576E-01 3.5525E-01 3.8759E-01 4.1209E-01 4.2268E-01 4.6846E-01 4.8095E-01 5.0447E-01 5.2978E-01 5.3564E-01 5.6346E-01 6.7769E-01 prteigrs : prtvol=0 or 1, do not print more k-points. --- !ResultsGS iteration_state: {dtset: 2, } comment : Summary of ground state results lattice_vectors: - [ 3.3000000, -3.3000000, 0.0000000, ] - [ 3.3000000, 3.3000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 6.6000000, ] lattice_lengths: [ 4.66690, 4.66690, 6.60000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.4374800E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.865E-08, diffor: 0.000E+00, } etotal : -2.49729932E+02 entropy : 0.00000000E+00 fermie : 5.28952763E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe] - [ 5.0000E-01, -6.5184E-18, 5.0000E-01, Fe] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... 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 2.40000 8.420814 7.283212 15.704025 1.137602 2 2.40000 7.284778 8.419828 15.704607 -1.135050 --------------------------------------------------------------------- Sum: 15.705592 15.703040 31.408632 0.002552 Total magnetization (from the atomic spheres): 0.002552 Total magnetization (exact up - dn): 0.002512 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 50.684E-09; max= 98.655E-09 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.500000000000 -0.000000000000 0.500000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 0.87314239417350 -0.87314239417350 1.74628478834700 length scales= 6.600000000000 6.600000000000 6.600000000000 bohr = 3.492569576694 3.492569576694 3.492569576694 angstroms prteigrs : about to open file tspin_3o_DS2_EIG Eigenvalues (hartree) for nkpt= 4 k points, SPIN UP: kpt# 1, nband= 20, wtk= 0.44444, kpt= 0.1667 0.1667 0.2500 (reduced coord) -2.75544 -2.71172 -1.51144 -1.50655 -1.50208 -1.46121 -1.45542 -1.45468 0.27576 0.35525 0.38758 0.41208 0.42267 0.46844 0.48094 0.50446 0.52977 0.53563 0.56345 0.67768 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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.30657 0.00126 0.00000 0.00000 prteigrs : prtvol=0 or 1, do not print more k-points. Eigenvalues (hartree) for nkpt= 4 k points, SPIN DOWN: kpt# 1, nband= 20, wtk= 0.44444, kpt= 0.1667 0.1667 0.2500 (reduced coord) -2.75543 -2.71171 -1.51142 -1.50653 -1.50207 -1.46120 -1.45540 -1.45467 0.27576 0.35525 0.38759 0.41209 0.42268 0.46846 0.48095 0.50447 0.52978 0.53564 0.56346 0.67769 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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.30437 0.00124 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 : 1.11796601888822E+02 hartree : 6.09790314832766E+01 xc : -3.49149036284734E+01 Ewald energy : -1.73814893681453E+02 psp_core : 6.74303287608642E+00 local_psp : -2.07720160551851E+02 non_local_psp : -1.28707158401130E+01 internal : -2.49802007453706E+02 '-kT*entropy' : -1.29679381534558E-03 total_energy : -2.49803304247521E+02 ... --- !EnergyTermsDC iteration_state : {dtset: 2, } comment : '"Double-counting" decomposition of free energy' band_energy : -2.19939138794942E+01 Ewald energy : -1.73814893681453E+02 psp_core : 6.74303287608642E+00 xc_dc : -6.06626921975645E+01 internal : -2.49728466882425E+02 '-kT*entropy' : -1.29679381534558E-03 total_energy_dc : -2.49729763676241E+02 ... ================================================================================ == DATASET 3 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 3, } dimensions: {natom: 2, nkpt: 4, mband: 20, nsppol: 2, nspinor: 1, nspden: 2, mpw: 868, } cutoff_energies: {ecut: 25.0, pawecutdg: -1.0, } electrons: {nelect: 3.20000000E+01, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 1.00000000E-03, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -3, paral_kgb: 0, } ... mkfilename : getden/=0, take file _DEN from output of DATASET 1. Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 3.3000000 -3.3000000 0.0000000 G(1)= 0.1515152 -0.1515152 0.0000000 R(2)= 3.3000000 3.3000000 0.0000000 G(2)= 0.1515152 0.1515152 0.0000000 R(3)= 0.0000000 0.0000000 6.6000000 G(3)= 0.0000000 0.0000000 0.1515152 Unit cell volume ucvol= 1.4374800E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 30 ecut(hartree)= 25.000 => boxcut(ratio)= 2.01949 -------------------------------------------------------------------------------- ================================================================================ --- !BeginCycle iteration_state: {dtset: 3, } solver: {iscf: -3, nstep: 70, nline: 4, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-07, } ... iter Etot(hartree) deltaE(h) residm vres2 magn prteigrs : about to open file tspin_3o_DS3_EIG SPIN UP channel Non-SCF case, kpt 1 ( 0.16667 0.16667 0.25000), residuals and eigenvalues= 1.21E-08 5.28E-08 1.58E-08 3.83E-08 1.81E-08 4.41E-08 5.08E-08 3.42E-08 9.18E-09 4.15E-08 3.56E-08 6.11E-08 6.10E-08 3.93E-08 8.01E-08 3.33E-08 6.89E-08 5.23E-08 3.43E-08 3.88E-07 -2.7554E+00 -2.7117E+00 -1.5114E+00 -1.5066E+00 -1.5021E+00 -1.4612E+00 -1.4554E+00 -1.4547E+00 2.7576E-01 3.5525E-01 3.8758E-01 4.1208E-01 4.2267E-01 4.6844E-01 4.8094E-01 5.0446E-01 5.2977E-01 5.3563E-01 5.6345E-01 6.7768E-01 prteigrs : prtvol=0 or 1, do not print more k-points. SPIN DOWN channel Non-SCF case, kpt 1 ( 0.16667 0.16667 0.25000), residuals and eigenvalues= 7.14E-08 9.12E-08 7.56E-08 3.97E-08 5.19E-08 5.11E-08 8.47E-08 4.42E-08 9.59E-09 5.47E-08 9.19E-08 3.30E-08 8.20E-08 4.12E-08 3.50E-08 5.02E-08 9.65E-08 4.84E-08 6.72E-08 5.41E-07 -2.7554E+00 -2.7117E+00 -1.5114E+00 -1.5065E+00 -1.5021E+00 -1.4612E+00 -1.4554E+00 -1.4547E+00 2.7576E-01 3.5525E-01 3.8759E-01 4.1209E-01 4.2268E-01 4.6846E-01 4.8095E-01 5.0447E-01 5.2978E-01 5.3564E-01 5.6346E-01 6.7769E-01 prteigrs : prtvol=0 or 1, do not print more k-points. --- !ResultsGS iteration_state: {dtset: 3, } comment : Summary of ground state results lattice_vectors: - [ 3.3000000, -3.3000000, 0.0000000, ] - [ 3.3000000, 3.3000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 6.6000000, ] lattice_lengths: [ 4.66690, 4.66690, 6.60000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.4374800E+02 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.865E-08, diffor: 0.000E+00, } etotal : -2.49729932E+02 entropy : 0.00000000E+00 fermie : 5.28952763E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe] - [ 5.0000E-01, -6.5184E-18, 5.0000E-01, Fe] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... 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 2.40000 8.420814 7.283212 15.704025 1.137602 2 2.40000 7.284778 8.419828 15.704607 -1.135050 --------------------------------------------------------------------- Sum: 15.705592 15.703040 31.408632 0.002552 Total magnetization (from the atomic spheres): 0.002552 Total magnetization (exact up - dn): 0.002512 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 50.684E-09; max= 98.655E-09 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.500000000000 -0.000000000000 0.500000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 0.87314239417350 -0.87314239417350 1.74628478834700 length scales= 6.600000000000 6.600000000000 6.600000000000 bohr = 3.492569576694 3.492569576694 3.492569576694 angstroms prteigrs : about to open file tspin_3o_DS3_EIG Eigenvalues (hartree) for nkpt= 4 k points, SPIN UP: kpt# 1, nband= 20, wtk= 0.44444, kpt= 0.1667 0.1667 0.2500 (reduced coord) -2.75544 -2.71172 -1.51144 -1.50655 -1.50208 -1.46121 -1.45542 -1.45468 0.27576 0.35525 0.38758 0.41208 0.42267 0.46844 0.48094 0.50446 0.52977 0.53563 0.56345 0.67768 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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.30657 0.00126 0.00000 0.00000 prteigrs : prtvol=0 or 1, do not print more k-points. Eigenvalues (hartree) for nkpt= 4 k points, SPIN DOWN: kpt# 1, nband= 20, wtk= 0.44444, kpt= 0.1667 0.1667 0.2500 (reduced coord) -2.75543 -2.71171 -1.51142 -1.50653 -1.50207 -1.46120 -1.45540 -1.45467 0.27576 0.35525 0.38759 0.41209 0.42268 0.46846 0.48095 0.50447 0.52978 0.53564 0.56346 0.67769 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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.30437 0.00124 0.00000 0.00000 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 3, } comment : Components of total free energy in Hartree kinetic : 1.11796601888822E+02 hartree : 6.09790314832766E+01 xc : -3.49149036284734E+01 Ewald energy : -1.73814893681453E+02 psp_core : 6.74303287608642E+00 local_psp : -2.07720160551851E+02 non_local_psp : -1.28707158401130E+01 internal : -2.49802007453706E+02 '-kT*entropy' : -1.29679381534558E-03 total_energy : -2.49803304247521E+02 ... --- !EnergyTermsDC iteration_state : {dtset: 3, } comment : '"Double-counting" decomposition of free energy' band_energy : -2.19939138794942E+01 Ewald energy : -1.73814893681453E+02 psp_core : 6.74303287608642E+00 xc_dc : -6.06626921975645E+01 internal : -2.49728466882425E+02 '-kT*entropy' : -1.29679381534558E-03 total_energy_dc : -2.49729763676241E+02 ... == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 6.6000000000E+00 6.6000000000E+00 6.6000000000E+00 Bohr amu 5.58470000E+01 ecut 2.50000000E+01 Hartree etotal1 -2.4972993185E+02 etotal2 -2.4972993185E+02 etotal3 -2.4972993185E+02 fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 - fftalg 312 getden1 0 getden2 1 getden3 1 iatsph2 1 iatsph3 2 iscf1 7 iscf2 -3 iscf3 -3 ixc -1012 jdtset 1 2 3 kpt1 1.25000000E-01 1.25000000E-01 2.50000000E-01 3.75000000E-01 1.25000000E-01 2.50000000E-01 1.25000000E-01 3.75000000E-01 2.50000000E-01 3.75000000E-01 3.75000000E-01 2.50000000E-01 kpt2 1.66666667E-01 1.66666667E-01 2.50000000E-01 5.00000000E-01 1.66666667E-01 2.50000000E-01 1.66666667E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 kpt3 1.66666667E-01 1.66666667E-01 2.50000000E-01 5.00000000E-01 1.66666667E-01 2.50000000E-01 1.66666667E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 kptrlatt1 4 0 0 0 4 0 0 0 2 kptrlatt2 3 0 0 0 3 0 0 0 2 kptrlatt3 3 0 0 0 3 0 0 0 2 kptrlen 1.32000000E+01 P mkmem 4 natom 2 natsph2 1 natsph3 1 nband 20 nbdbuf1 0 nbdbuf2 2 nbdbuf3 2 ndtset 3 ngfft 24 24 30 nkpt 4 nspden 2 nsppol 2 nstep 70 nsym 16 ntypat 1 occ1 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.976044 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000013 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.999999 0.066229 0.000002 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.958470 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.975838 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.000012 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.999999 0.065568 0.000002 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.957824 0.000000 0.000000 0.000000 0.000000 occ2 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.306566 0.001258 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.002296 0.000001 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.553267 0.453647 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.761580 0.000003 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.304375 0.001243 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.002267 0.000001 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.549759 0.451121 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.759930 0.000003 0.000000 0.000000 0.000000 0.000000 occ3 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.306566 0.001258 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.002296 0.000001 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.553267 0.453647 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.761580 0.000003 0.000000 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.304375 0.001243 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.002267 0.000001 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.549759 0.451121 0.000000 0.000000 0.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000 0.759930 0.000003 0.000000 0.000000 0.000000 0.000000 occopt 3 prtdos1 1 prtdos2 3 prtdos3 3 ratsph1 2.00000000E+00 Bohr ratsph2 2.40000000E+00 Bohr ratsph3 2.40000000E+00 Bohr rprim 5.0000000000E-01 -5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 spgroup 47 spinat 0.0000000000E+00 0.0000000000E+00 4.0000000000E+00 0.0000000000E+00 0.0000000000E+00 -4.0000000000E+00 strten1 2.1993507930E-02 2.1993507930E-02 1.8932342133E-02 0.0000000000E+00 0.0000000000E+00 8.9858933821E-04 symafm 1 -1 1 -1 1 -1 1 -1 1 -1 1 -1 1 -1 1 -1 symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1 1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 1 tnons 0.0000000 0.0000000 0.0000000 0.5000000 -0.0000000 0.5000000 0.0000000 0.0000000 0.0000000 0.5000000 -0.0000000 0.5000000 0.0000000 0.0000000 0.0000000 0.5000000 -0.0000000 0.5000000 0.0000000 0.0000000 0.0000000 0.5000000 -0.0000000 0.5000000 0.0000000 0.0000000 0.0000000 0.5000000 -0.0000000 0.5000000 0.0000000 0.0000000 0.0000000 0.5000000 -0.0000000 0.5000000 0.0000000 0.0000000 0.0000000 0.5000000 -0.0000000 0.5000000 0.0000000 0.0000000 0.0000000 0.5000000 -0.0000000 0.5000000 tolwfr 1.00000000E-07 tsmear 1.00000000E-03 Hartree typat 1 1 wtk1 0.25000 0.25000 0.25000 0.25000 wtk2 0.44444 0.22222 0.22222 0.11111 wtk3 0.44444 0.22222 0.22222 0.11111 xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 8.7314239417E-01 -8.7314239417E-01 1.7462847883E+00 xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.6500000000E+00 -1.6500000000E+00 3.3000000000E+00 xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 5.0000000000E-01 -6.5183548794E-18 5.0000000000E-01 znucl 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] Libxc: A library of exchange and correlation functionals for density functional theory. - M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012). - Comment: to be cited when LibXC is used (negative value of ixc) - Strong suggestion to cite this paper. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012 - - [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] Optimized norm-conserving Vanderbilt pseudopotentials. - D.R. Hamann, Phys. Rev. B 88, 085117 (2013). - Comment: Some pseudopotential generated using the ONCVPSP code were used. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#hamann2013 - - [4] ABINIT: Overview, and focus on selected capabilities - J. Chem. Phys. 152, 124102 (2020). - A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet, - J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval, - G.Brunin, D.Caliste, M.Cote, - J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras, - D.R.Hamann, G.Hautier, F.Jollet, G. Jomard, - A.Martin, - H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes, - S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent, - M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze. - Comment: a global overview of ABINIT, with focus on selected capabilities . - Note that a version of this paper, that is not formatted for J. Chem. Phys - is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020 - - [5] Recent developments in the ABINIT software package. - Computer Phys. Comm. 205, 106 (2016). - X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt, - C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval - D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro, - B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi, - Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux, - A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins, - M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese, - A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent, - M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor, - B.Xu, A.Zhou, J.W.Zwanziger. - Comment: the fourth generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. - is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016 - - Proc. 0 individual time (sec): cpu= 37.6 wall= 37.9 ================================================================================ Calculation completed. .Delivered 30 WARNINGs and 6 COMMENTs to log file. +Overall time at end (sec) : cpu= 37.6 wall= 37.9