.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_t70/t70.abi - output file -> t70.abo - root for input files -> t70i - root for output files -> t70o DATASET 1 : space group Pm m m (# 47); Bravais oP (primitive ortho.) ================================================================================ Values of the parameters that define the memory need for DATASET 1. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 32 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 8 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 920 nfft = 32768 nkpt = 1 ================================================================================ P This job should need less than 10.736 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.016 Mbytes ; DEN or POT disk file : 0.252 Mbytes. ================================================================================ DATASET 2 : space group Pm m m (# 47); Bravais oP (primitive ortho.) ================================================================================ Values of the parameters that define the memory need for DATASET 2. intxc = 0 ionmov = 0 iscf = -1 lmnmax = 2 lnmax = 2 mgfft = 32 mpssoang = 3 mqgrid = 3032 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 8 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 10 mffmem = 1 mkmem = 1 mpw = 920 nfft = 32768 nkpt = 1 For the susceptibility and dielectric matrices, or tddft : mgfft = 32 nbnd_in_blk= 5 nfft = 32768 npw = 14531 ================================================================================ P This job should need less than 7.823 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.142 Mbytes ; DEN or POT disk file : 0.252 Mbytes. ================================================================================ -------------------------------------------------------------------------------- ------------- Echo of variables that govern the present computation ------------ -------------------------------------------------------------------------------- - - outvars: echo of selected default values - iomode0 = 0 , fftalg0 =312 , wfoptalg0 = 0 - - outvars: echo of global parameters not present in the input file - max_nthreads = 0 - -outvars: echo values of preprocessed input variables -------- acell 1.7999000000E+01 1.8000000000E+01 1.8001000000E+01 Bohr amu 2.43050000E+01 boxcenter 0.00000000E+00 0.00000000E+00 0.00000000E+00 diecut1 2.20000000E+00 Hartree diecut2 1.40000000E+01 Hartree diemac 1.00000000E+00 diemix 5.00000000E-01 ecut 3.50000000E+00 Hartree - fftalg 312 getden -1 getwfk -1 iscf1 7 iscf2 -1 istwfk 2 ixc 7 jdtset 1 2 kptnrm 4.00000000E+00 kptopt 0 P mkmem 1 natom 1 nband1 1 nband2 10 nbdbuf1 0 nbdbuf2 2 ndtset 2 ngfft 32 32 32 nkpt 1 nstep 20 nsym 8 ntypat 1 occ1 2.000000 occ2 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 spgroup 47 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 tolwfr 1.00000000E-16 typat 1 znucl 12.00000 ================================================================================ 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: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 920, } cutoff_energies: {ecut: 3.5, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7 Citation for XC functional: J.P.Perdew and Y.Wang, PRB 45, 13244 (1992) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 17.9990000 0.0000000 0.0000000 G(1)= 0.0555586 0.0000000 0.0000000 R(2)= 0.0000000 18.0000000 0.0000000 G(2)= 0.0000000 0.0555556 0.0000000 R(3)= 0.0000000 0.0000000 18.0010000 G(3)= 0.0000000 0.0000000 0.0555525 Unit cell volume ucvol= 5.8320000E+03 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= 32 32 32 ecut(hartree)= 3.500 => boxcut(ratio)= 2.11083 --- 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 1839.000 1839.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 1, } solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-16, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.0349345032343 -1.035E+00 6.871E-06 5.639E+00 ETOT 2 -1.0359427184718 -1.008E-03 6.022E-10 1.068E+00 ETOT 3 -1.0360809445836 -1.382E-04 8.831E-08 8.011E-03 ETOT 4 -1.0360835255835 -2.581E-06 3.533E-10 1.144E-04 ETOT 5 -1.0360836316358 -1.061E-07 4.981E-11 3.699E-06 ETOT 6 -1.0360836316955 -5.975E-11 6.052E-14 6.792E-08 ETOT 7 -1.0360836316965 -9.708E-13 7.644E-16 1.293E-09 ETOT 8 -1.0360836316965 -2.531E-14 1.997E-17 3.453E-11 At SCF step 8 max residual= 2.00E-17 < tolwfr= 1.00E-16 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.11108245E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.11115632E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.11123045E-06 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 1, } comment : Summary of ground state results lattice_vectors: - [ 17.9990000, 0.0000000, 0.0000000, ] - [ 0.0000000, 18.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 18.0010000, ] lattice_lengths: [ 17.99900, 18.00000, 18.00100, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 5.8320000E+03 convergence: {deltae: -2.531E-14, res2: 3.453E-11, residm: 1.997E-17, diffor: null, } etotal : -1.03608363E+00 entropy : 0.00000000E+00 fermie : -1.68077449E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.11108245E-06, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 1.11115632E-06, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 1.11123045E-06, ] pressure_GPa: -3.2691E-02 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 0.32963230 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 19.967E-18; max= 19.967E-18 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= 17.999000000000 18.000000000000 18.001000000000 bohr = 9.524660577411 9.525189754620 9.525718931829 angstroms prteigrs : about to open file t70o_DS1_EIG Fermi (or HOMO) energy (hartree) = -0.16808 Average Vxc (hartree)= -0.04400 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.16808 --- !EnergyTerms iteration_state : {dtset: 1, } comment : Components of total free energy in Hartree kinetic : 2.25175830888663E-01 hartree : 2.75569383376057E-01 xc : -5.56185699714259E-01 Ewald energy : -3.15255274834323E-01 psp_core : -5.29471358028214E-04 local_psp : -9.34376437197606E-01 non_local_psp : 2.69518037142995E-01 total_energy : -1.03608363169650E+00 total_energy_eV : -2.81932694131563E+01 band_energy : -3.36154898842060E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.11108245E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.11115632E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.11123045E-06 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -3.2691E-02 GPa] - sigma(1 1)= 3.26891687E-02 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 3.26913421E-02 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 3.26935231E-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: 1, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 920, } cutoff_energies: {ecut: 3.5, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -1, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 1. mkfilename : getden/=0, take file _DEN from output of DATASET 1. Exchange-correlation functional for the present dataset will be: LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7 Citation for XC functional: J.P.Perdew and Y.Wang, PRB 45, 13244 (1992) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 17.9990000 0.0000000 0.0000000 G(1)= 0.0555586 0.0000000 0.0000000 R(2)= 0.0000000 18.0000000 0.0000000 G(2)= 0.0000000 0.0555556 0.0000000 R(3)= 0.0000000 0.0000000 18.0010000 G(3)= 0.0000000 0.0000000 0.0555525 Unit cell volume ucvol= 5.8320000E+03 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= 32 32 32 ecut(hartree)= 3.500 => boxcut(ratio)= 2.11083 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t70o_DS1_WFK ================================================================================ prteigrs : about to open file t70o_DS2_EIG Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues= 7.64E-17 3.68E-17 5.68E-17 1.77E-17 1.35E-17 3.70E-17 5.55E-17 3.08E-17 6.59E-17 3.33E-17 -1.6808E-01 -4.0932E-02 -4.0931E-02 -4.0930E-02 -9.0202E-03 2.9445E-02 2.9448E-02 6.1944E-02 6.1949E-02 6.1955E-02 *** TDDFT : computation of excited states *** Splitting of 10 states in 1 occupied states, and 9 unoccupied states, giving 9 excitations. Ground state total energy (Ha) : -1.03608363E+00 Kohn-Sham energy differences, corresponding total energies and oscillator strengths (X,Y,Z and average)- (oscillator strengths smaller than 1.e-6 are set to zero) Transition (Ha) and (eV) Tot. Ene. (Ha) Aver XX YY ZZ 1-> 2 1.27145E-01 3.45980E+00 -9.08938E-01 6.5464E-01 0.00E+00 0.00E+00 1.96E+00 1-> 3 1.27147E-01 3.45984E+00 -9.08937E-01 6.5465E-01 0.00E+00 1.96E+00 0.00E+00 1-> 4 1.27148E-01 3.45987E+00 -9.08936E-01 6.5466E-01 1.96E+00 0.00E+00 0.00E+00 1-> 5 1.59057E-01 4.32817E+00 -8.77026E-01 0.0000E+00 0.00E+00 0.00E+00 0.00E+00 1-> 6 1.97523E-01 5.37486E+00 -8.38561E-01 0.0000E+00 0.00E+00 0.00E+00 0.00E+00 1-> 7 1.97525E-01 5.37494E+00 -8.38558E-01 0.0000E+00 0.00E+00 0.00E+00 0.00E+00 1-> 8 2.30021E-01 6.25919E+00 -8.06062E-01 2.5557E-03 0.00E+00 0.00E+00 7.67E-03 1-> 9 2.30027E-01 6.25935E+00 -8.06057E-01 2.5541E-03 0.00E+00 7.66E-03 0.00E+00 1-> 10 2.30033E-01 6.25951E+00 -8.06051E-01 2.5525E-03 7.66E-03 0.00E+00 0.00E+00 Sum of osc. strength : 1.971622E+00 TDDFT singlet excitation energies (at most 20 of them are printed), and corresponding total energies. Excit# (Ha) and (eV) total energy (Ha) major contributions 1 1.63680E-01 4.45396E+00 -8.724038E-01 1.00( 1-> 5) 0.00( 1-> 6) 2 1.64555E-01 4.47776E+00 -8.715290E-01 0.93( 1-> 2) 0.07( 1-> 8) 3 1.64557E-01 4.47782E+00 -8.715267E-01 0.93( 1-> 3) 0.07( 1-> 9) 4 1.64559E-01 4.47788E+00 -8.715244E-01 0.93( 1-> 4) 0.07( 1-> 10) 5 1.90325E-01 5.17900E+00 -8.457590E-01 1.00( 1-> 6) 0.00( 1-> 7) 6 1.90327E-01 5.17906E+00 -8.457565E-01 1.00( 1-> 7) 0.00( 1-> 6) 7 2.34883E-01 6.39150E+00 -8.012005E-01 0.93( 1-> 8) 0.07( 1-> 2) 8 2.34887E-01 6.39160E+00 -8.011966E-01 0.93( 1-> 9) 0.07( 1-> 3) 9 2.34891E-01 6.39171E+00 -8.011927E-01 0.93( 1-> 10) 0.07( 1-> 4) Oscillator strengths : (elements smaller than 1.e-6 are set to zero) Excit# (Ha) Average XX YY ZZ XY XZ YZ 1 1.63680E-01 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.00E+00 0.00E+00 0.00E+00 2 1.64555E-01 5.872E-01 0.000E+00 0.000E+00 1.762E+00 0.00E+00 1.27E-05 -2.58E-05 3 1.64557E-01 5.873E-01 0.000E+00 1.762E+00 0.000E+00 1.07E-04 0.00E+00 2.58E-05 4 1.64559E-01 5.873E-01 1.762E+00 0.000E+00 0.000E+00 -1.07E-04 -1.27E-05 0.00E+00 5 1.90325E-01 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.00E+00 0.00E+00 0.00E+00 6 1.90327E-01 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.00E+00 0.00E+00 0.00E+00 7 2.34883E-01 6.995E-02 0.000E+00 0.000E+00 2.099E-01 0.00E+00 5.98E-06 -1.84E-05 8 2.34887E-01 6.993E-02 0.000E+00 2.098E-01 0.000E+00 -1.28E-06 0.00E+00 1.84E-05 9 2.34891E-01 6.992E-02 2.097E-01 0.000E+00 0.000E+00 1.28E-06 -5.99E-06 0.00E+00 Sum of osc. strength : 1.971622E+00 Cauchy coeffs (au) : ( -2)-> 6.886E+01, ( -4)-> 2.472E+03, ( -6)-> 8.998E+04 (-8)-> 3.299E+06, (-10)-> 1.214E+08, (-12)-> 4.476E+09, (-14)-> 1.652E+11 TDDFT triplet excitation energies (at most 20 of them are printed), and corresponding total energies. Excit# (Ha) and (eV) total energy (Ha) major contributions 1 1.04379E-01 2.84029E+00 -9.317050E-01 1.00( 1-> 2) 0.00( 1-> 8) 2 1.04379E-01 2.84031E+00 -9.317043E-01 1.00( 1-> 3) 0.00( 1-> 9) 3 1.04380E-01 2.84033E+00 -9.317035E-01 1.00( 1-> 4) 0.00( 1-> 10) 4 1.55753E-01 4.23826E+00 -8.803303E-01 1.00( 1-> 5) 0.00( 1-> 6) 5 1.93362E-01 5.26166E+00 -8.427213E-01 1.00( 1-> 6) 0.00( 1-> 7) 6 1.93364E-01 5.26171E+00 -8.427195E-01 1.00( 1-> 7) 0.00( 1-> 6) 7 2.26060E-01 6.15141E+00 -8.100234E-01 1.00( 1-> 8) 0.00( 1-> 2) 8 2.26066E-01 6.15158E+00 -8.100173E-01 1.00( 1-> 9) 0.00( 1-> 3) 9 2.26072E-01 6.15174E+00 -8.100112E-01 1.00( 1-> 10) 0.00( 1-> 4) Oscillator strengths : (elements smaller than 1.e-6 are set to zero) Excit# (Ha) Average XX YY ZZ XY XZ YZ 1 1.04379E-01 6.572E-01 0.000E+00 0.000E+00 1.972E+00 0.00E+00 9.88E-05 -1.29E-04 2 1.04379E-01 6.572E-01 0.000E+00 1.972E+00 0.000E+00 -6.55E-05 0.00E+00 1.29E-04 3 1.04380E-01 6.572E-01 1.972E+00 0.000E+00 0.000E+00 6.55E-05 -9.88E-05 0.00E+00 4 1.55753E-01 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.00E+00 0.00E+00 0.00E+00 5 1.93362E-01 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.00E+00 0.00E+00 0.00E+00 6 1.93364E-01 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.00E+00 0.00E+00 0.00E+00 7 2.26060E-01 3.624E-06 0.000E+00 0.000E+00 1.087E-05 0.00E+00 0.00E+00 0.00E+00 8 2.26066E-01 3.584E-06 0.000E+00 1.075E-05 0.000E+00 0.00E+00 0.00E+00 0.00E+00 9 2.26072E-01 3.545E-06 1.063E-05 0.000E+00 0.000E+00 0.00E+00 0.00E+00 0.00E+00 Sum of osc. strength : 1.971622E+00 --- !ResultsGS iteration_state: {dtset: 2, } comment : Summary of ground state results lattice_vectors: - [ 17.9990000, 0.0000000, 0.0000000, ] - [ 0.0000000, 18.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 18.0010000, ] lattice_lengths: [ 17.99900, 18.00000, 18.00100, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 5.8320000E+03 convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 7.640E-17, diffor: 0.000E+00, } etotal : -1.03608363E+00 entropy : 0.00000000E+00 fermie : -1.68077449E-01 cartesian_stress_tensor: null pressure_GPa: null xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg] cartesian_forces: null force_length_stats: {min: null, max: null, mean: null, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 0.32963230 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 40.549E-18; max= 76.400E-18 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 length scales= 17.999000000000 18.000000000000 18.001000000000 bohr = 9.524660577411 9.525189754620 9.525718931829 angstroms prteigrs : about to open file t70o_DS2_EIG Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 10, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.16808 -0.04093 -0.04093 -0.04093 -0.00902 0.02945 0.02945 0.06194 0.06195 0.06196 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 1.7999000000E+01 1.8000000000E+01 1.8001000000E+01 Bohr amu 2.43050000E+01 boxcenter 0.00000000E+00 0.00000000E+00 0.00000000E+00 diecut1 2.20000000E+00 Hartree diecut2 1.40000000E+01 Hartree diemac 1.00000000E+00 diemix 5.00000000E-01 ecut 3.50000000E+00 Hartree etotal1 -1.0360836317E+00 fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 - fftalg 312 getden -1 getwfk -1 iscf1 7 iscf2 -1 istwfk 2 ixc 7 jdtset 1 2 kptnrm 4.00000000E+00 kptopt 0 P mkmem 1 natom 1 nband1 1 nband2 10 nbdbuf1 0 nbdbuf2 2 ndtset 2 ngfft 32 32 32 nkpt 1 nstep 20 nsym 8 ntypat 1 occ1 2.000000 occ2 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 spgroup 47 strten1 1.1110824490E-06 1.1111563216E-06 1.1112304518E-06 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 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 tolwfr 1.00000000E-16 typat 1 znucl 12.00000 ================================================================================ - 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] 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= 0.8 wall= 0.9 ================================================================================ Calculation completed. .Delivered 13 WARNINGs and 3 COMMENTs to log file. +Overall time at end (sec) : cpu= 0.8 wall= 0.9