.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 : Mon 17 Jul 2023. - ( at 17h10 ) - input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/TestBot_MPI1/v9_t199/t199.abi - output file -> t199.abo - root for input files -> t199i - root for output files -> t199o Symmetries : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need of the present run intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6 lnmax = 6 mgfft = 18 mpssoang = 3 mqgrid = 3001 natom = 14 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 4 occopt = 1 xclevel = 1 - mband = 36 mffmem = 1 mkmem = 1 mpw = 130 nfft = 5832 nkpt = 1 ================================================================================ P This job should need less than 3.489 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.073 Mbytes ; DEN or POT disk file : 0.046 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 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr amu 2.43050000E+01 4.49559100E+01 5.09415000E+01 3.20660000E+01 ecut 2.00000000E+00 Hartree - fftalg 312 istwfk 2 kptrlatt 1 0 0 0 1 0 0 0 1 kptrlen 1.39340352E+01 P mkmem 1 natom 14 nband 36 ngfft 18 18 18 nkpt 1 nline 1 nstep 1 nsym 1 ntypat 4 occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 rprim 1.2176471672E+01 2.1833895739E-04 7.0301887149E+00 4.0675251032E+00 1.1386693101E+01 7.0154683341E+00 4.3043407067E-02 1.2376345568E-02 1.3985819910E+01 spgroup 1 tolwfr 1.00000000E-12 typat 1 1 2 2 3 3 4 4 4 4 4 4 4 4 xangst 7.5447645385E+00 5.2753117024E+00 1.2973245550E+01 1.0736578220E+00 7.5711168363E-01 1.8601991035E+00 4.3094711883E+00 3.0154340391E+00 7.4181818331E+00 1.0885884230E+00 3.0155772817E+00 5.5552458400E+00 4.3207986472E+00 3.0197685208E+00 1.1117450492E+01 3.2331906981E+00 3.3159859740E-03 5.5608482589E+00 6.2974807963E+00 4.5047638788E+00 1.0997387599E+01 2.2535018524E+00 1.4903171134E+00 7.2570974659E+00 3.2706562121E+00 4.3636004408E+00 5.4959962063E+00 5.1825164037E+00 1.5277073697E+00 5.4882616543E+00 5.3479934397E+00 1.6686508023E+00 9.3377839926E+00 3.4358668645E+00 4.5048953065E+00 9.3454048811E+00 2.3210986027E+00 1.5274190866E+00 3.8358404014E+00 6.3649552338E+00 4.5422272721E+00 7.5765594377E+00 xcart 1.4257538715E+01 9.9688943832E+00 2.4515881144E+01 2.0289192439E+00 1.4307337341E+00 3.5152668582E+00 8.1437203234E+00 5.6983445058E+00 1.4018332069E+01 2.0571339909E+00 5.6986151950E+00 1.0497893238E+01 8.1651261186E+00 5.7065354890E+00 2.1008936726E+01 6.1098449549E+00 6.2663053513E-03 1.0508480276E+01 1.1900514032E+01 8.5127700243E+00 2.0782050739E+01 4.2585013410E+00 2.8162911954E+00 1.3713926730E+01 6.1806445157E+00 8.2460097865E+00 1.0385927657E+01 9.7935366822E+00 2.8869485399E+00 1.0371311472E+01 1.0106242962E+01 3.1532930278E+00 1.7645854434E+01 6.4928474029E+00 8.5130183867E+00 1.7660255826E+01 4.3862406865E+00 2.8864037639E+00 7.2486878481E+00 1.2028022240E+01 8.5835655776E+00 1.4317622367E+01 xred 8.7568766000E-01 8.7451953000E-01 8.7406156000E-01 1.2425457000E-01 1.2551037000E-01 1.2592896000E-01 5.0005388000E-01 4.9988565000E-01 5.0021572000E-01 1.7967000000E-04 4.9991951000E-01 4.9975337000E-01 4.9998630000E-01 5.0006178000E-01 9.9999651000E-01 5.0000799000E-01 -2.7600000001E-06 5.0003140000E-01 7.2523620000E-01 7.4678127000E-01 7.4679090000E-01 2.6481725000E-01 2.4654003000E-01 7.2377721000E-01 2.6489883000E-01 7.2390669000E-01 2.4632767000E-01 7.1880798000E-01 2.5324805000E-01 2.5320661000E-01 7.3508810000E-01 2.7609460000E-01 7.5370007000E-01 2.8111817000E-01 7.4681158000E-01 7.4680706000E-01 2.7474382000E-01 2.5320876000E-01 2.5317135000E-01 7.3512360000E-01 7.5350993000E-01 2.7623262000E-01 znucl 12.00000 21.00000 23.00000 16.00000 ================================================================================ chkinp: Checking input parameters for consistency. ================================================================================ == DATASET 1 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 1, } dimensions: {natom: 14, nkpt: 1, mband: 36, nsppol: 1, nspinor: 1, nspden: 1, mpw: 130, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 6.80000000E+01, 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: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 12.1764717 0.0002183 7.0301887 G(1)= 0.0822573 -0.0292437 -0.0002273 R(2)= 4.0675251 11.3866931 7.0154683 G(2)= 0.0000434 0.0878543 -0.0000779 R(3)= 0.0430434 0.0123763 13.9858199 G(3)= -0.0413697 -0.0293690 0.0716543 Unit cell volume ucvol= 1.9349690E+03 bohr^3 Angles (23,13,12)= 5.97705693E+01 5.98233253E+01 5.98061935E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18 ecut(hartree)= 2.000 => boxcut(ratio)= 2.01722 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosHGH_pwteter/12mg.2.hgh - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosHGH_pwteter/12mg.2.hgh - Hartwigsen-Goedecker-Hutter psp for Mg, from PRB58, 3641 (1998) - 12.00000 2.00000 10605 znucl, zion, pspdat 3 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well rloc= 0.6518120 cc1 = -2.8642970; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000 rrs = 0.5564780; h11s= 2.9709570; h22s= 1.3299410; h33s= 0.0000000 rrp = 0.6775690; h11p= 1.0498810; h22p= 0.0000000; h33p= 0.0000000 k11p= 0.0051520; k22p= 0.0000000; k33p= 0.0000000 - Local part computed in reciprocal space. pspatm : COMMENT - the projectors are not normalized, so that the KB energies are not consistent with definition in PRB44, 8503 (1991). However, this does not influence the results obtained hereafter. pspatm : epsatm= -7.15372539 --- l ekb(1:nproj) --> 0 0.721843 1.905447 1 1.063023 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/PseudosHGH_pwteter/21sc.3.hgh - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosHGH_pwteter/21sc.3.hgh - Hartwigsen-Goedecker-Hutter psp for Sc, from PRB58, 3641 (1998) - 21.00000 3.00000 10605 znucl, zion, pspdat 3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well rloc= 0.7500000 cc1 = 0.0000000; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000 rrs = 0.5970790; h11s= 1.8357680; h22s= 1.7343090; h33s= 1.4184830 rrp = 0.8479940; h11p= 0.7841270; h22p= 0.2467330; h33p= 0.0000000 k11p= -0.0084630; k22p= 0.0209130; k33p= 0.0000000 rrd = 0.4546530; h11d= -3.8592410; h22d= 0.0000000; h33d= 0.0000000 k11d= 0.0014300; k22d= 0.0000000; k33d= 0.0000000 - Local part computed in reciprocal space. pspatm : COMMENT - the projectors are not normalized, so that the KB energies are not consistent with definition in PRB44, 8503 (1991). However, this does not influence the results obtained hereafter. pspatm : epsatm= 10.60287521 --- l ekb(1:nproj) --> 0 0.481636 1.042630 2.239958 1 0.706370 2.498412 2 -0.219749 pspatm: atomic psp has been read and splines computed - pspini: atom type 3 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosHGH_pwteter/23v.5.hgh - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosHGH_pwteter/23v.5.hgh - Hartwigsen-Goedecker-Hutter psp for V, from PRB58, 3641 (1998) - 23.00000 5.00000 10605 znucl, zion, pspdat 3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well rloc= 0.6900000 cc1 = 0.0000000; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000 rrs = 0.5147040; h11s= 2.2086700; h22s= 1.8967630; h33s= 3.0763770 rrp = 0.7435040; h11p= 1.1157510; h22p= 0.2866490; h33p= 0.0000000 k11p= -0.0109730; k22p= 0.0308160; k33p= 0.0000000 rrd = 0.3748900; h11d= -5.8416330; h22d= 0.0000000; h33d= 0.0000000 k11d= 0.0027170; k22d= 0.0000000; k33d= 0.0000000 - Local part computed in reciprocal space. pspatm : COMMENT - the projectors are not normalized, so that the KB energies are not consistent with definition in PRB44, 8503 (1991). However, this does not influence the results obtained hereafter. pspatm : epsatm= 14.95712262 --- l ekb(1:nproj) --> 0 0.216120 0.880459 2.374875 1 0.433821 1.825216 2 -0.086204 pspatm: atomic psp has been read and splines computed - pspini: atom type 4 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosHGH_pwteter/16s.6.hgh - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosHGH_pwteter/16s.6.hgh - Hartwigsen-Goedecker-Hutter psp for S, from PRB58, 3641 (1998) - 16.00000 6.00000 10605 znucl, zion, pspdat 3 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well rloc= 0.4200000 cc1 = -6.5544920; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000 rrs = 0.3617570; h11s= 7.9053030; h22s= 4.4716980; h33s= 0.0000000 rrp = 0.4052850; h11p= 3.8665790; h22p= 0.0000000; h33p= 0.0000000 k11p= 0.0053720; k22p= 0.0220620; k33p= 0.0000000 - Local part computed in reciprocal space. pspatm : COMMENT - the projectors are not normalized, so that the KB energies are not consistent with definition in PRB44, 8503 (1991). However, this does not influence the results obtained hereafter. pspatm : epsatm= -0.99803221 --- l ekb(1:nproj) --> 0 0.629324 1.447842 1 0.299754 pspatm: atomic psp has been read and splines computed 1.96032353E+03 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 259.000 259.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 1, } solver: {iscf: 7, nstep: 1, nline: 1, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-12, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -87.666723746774 -8.767E+01 9.584E-02 5.908E+02 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.90874651E-03 sigma(3 2)= 5.44905406E-04 sigma(2 2)= 1.57073169E-03 sigma(3 1)= 5.31840758E-04 sigma(3 3)= 2.18730839E-03 sigma(2 1)= -2.91967060E-04 scprqt: WARNING - nstep= 1 was not enough SCF cycles to converge; maximum residual= 9.584E-02 exceeds tolwfr= 1.000E-12 --- !ResultsGS iteration_state: {dtset: 1, } comment : Summary of ground state results lattice_vectors: - [ 12.1764717, 0.0002183, 7.0301887, ] - [ 4.0675251, 11.3866931, 7.0154683, ] - [ 0.0430434, 0.0123763, 13.9858199, ] lattice_lengths: [ 14.06023, 13.97921, 13.98589, ] lattice_angles: [ 59.771, 59.823, 59.806, ] # degrees, (23, 13, 12) lattice_volume: 1.9349690E+03 convergence: {deltae: -8.767E+01, res2: 5.908E+02, residm: 9.584E-02, diffor: null, } etotal : -8.76667237E+01 entropy : 0.00000000E+00 fermie : 3.71290607E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 2.90874651E-03, -2.91967060E-04, 5.31840758E-04, ] - [ -2.91967060E-04, 1.57073169E-03, 5.44905406E-04, ] - [ 5.31840758E-04, 5.44905406E-04, 2.18730839E-03, ] pressure_GPa: -6.5381E+01 xred : - [ 8.7569E-01, 8.7452E-01, 8.7406E-01, Mg] - [ 1.2425E-01, 1.2551E-01, 1.2593E-01, Mg] - [ 5.0005E-01, 4.9989E-01, 5.0022E-01, Sc] - [ 1.7967E-04, 4.9992E-01, 4.9975E-01, Sc] - [ 4.9999E-01, 5.0006E-01, 1.0000E+00, V] - [ 5.0001E-01, -2.7600E-06, 5.0003E-01, V] - [ 7.2524E-01, 7.4678E-01, 7.4679E-01, S] - [ 2.6482E-01, 2.4654E-01, 7.2378E-01, S] - [ 2.6490E-01, 7.2391E-01, 2.4633E-01, S] - [ 7.1881E-01, 2.5325E-01, 2.5321E-01, S] - [ 7.3509E-01, 2.7609E-01, 7.5370E-01, S] - [ 2.8112E-01, 7.4681E-01, 7.4681E-01, S] - [ 2.7474E-01, 2.5321E-01, 2.5317E-01, S] - [ 7.3512E-01, 7.5351E-01, 2.7623E-01, S] cartesian_forces: # hartree/bohr - [ -3.59832308E-02, 4.14258446E-02, 1.73332198E-02, ] - [ 5.95850188E-02, -4.69930122E-02, -5.96342040E-02, ] - [ -1.17897481E-02, 2.17927502E-02, -6.98946304E-03, ] - [ 2.58587441E-02, -3.42725449E-03, 1.86130104E-02, ] - [ -1.00867976E-02, -1.88786555E-02, -3.37917193E-03, ] - [ 1.37287115E-02, -2.25480722E-02, -2.34892440E-02, ] - [ 4.54463857E-01, 5.73266133E-02, 3.46108096E-01, ] - [ -3.04397734E-01, 1.75291954E-01, 3.28620516E-01, ] - [ -1.60934216E-01, 2.60723242E-01, 2.24578609E-01, ] - [ 4.58180242E-01, -6.01430314E-02, 2.16716637E-01, ] - [ 1.38402250E-01, -2.34036507E-01, -2.83487499E-01, ] - [ -5.04310641E-01, 2.46572500E-02, -2.07601878E-01, ] - [ -3.42224163E-01, 9.79459351E-04, -3.36132309E-01, ] - [ 2.19507707E-01, -1.96170581E-01, -2.31256318E-01, ] force_length_stats: {min: 2.16694698E-02, max: 5.74120677E-01, mean: 2.86218454E-01, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 0.75902254 2 2.00000 0.71057725 3 2.00000 0.35853698 4 2.00000 0.39736077 5 2.00000 0.43320381 6 2.00000 0.41941630 7 2.00000 2.77297550 8 2.00000 2.80855763 9 2.00000 2.80235408 10 2.00000 2.75775969 11 2.00000 2.92765139 12 2.00000 2.63642944 13 2.00000 2.85736364 14 2.00000 2.97687631 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 27.787E-03; max= 95.836E-03 reduced coordinates (array xred) for 14 atoms 0.875687660000 0.874519530000 0.874061560000 0.124254570000 0.125510370000 0.125928960000 0.500053880000 0.499885650000 0.500215720000 0.000179670000 0.499919510000 0.499753370000 0.499986300000 0.500061780000 0.999996510000 0.500007990000 -0.000002760000 0.500031400000 0.725236200000 0.746781270000 0.746790900000 0.264817250000 0.246540030000 0.723777210000 0.264898830000 0.723906690000 0.246327670000 0.718807980000 0.253248050000 0.253206610000 0.735088100000 0.276094600000 0.753700070000 0.281118170000 0.746811580000 0.746807060000 0.274743820000 0.253208760000 0.253171350000 0.735123600000 0.753509930000 0.276232620000 rms dE/dt= 3.2620E+00; max dE/dt= 7.7090E+00; dE/dt below (all hartree) 1 0.425078160382 -0.381013788450 -0.238076636793 2 -0.197491104219 0.777020868951 0.835356611024 3 0.301484240575 -0.085230354897 0.101297641321 4 -0.336926272413 -0.130807430396 -0.258082329884 5 0.255376164462 0.345627783315 0.051234822631 6 0.106765695626 0.431621697550 0.331510982701 7 -7.858189800879 -4.863486532033 -4.857570148992 8 1.504982090480 -2.997349533232 -4.581787994041 9 0.489518209938 -3.823768150497 -3.133909112933 10 -6.993770242573 -2.633270550823 -3.046630634365 11 0.416564856503 4.156672381333 3.965050836143 12 7.708993455844 3.292883608366 2.928191076560 13 6.638950404065 3.804905695200 4.719110830783 14 -0.938216766683 3.029180016622 3.230595246936 cartesian coordinates (angstrom) at end: 1 7.54476453846618 5.27531170240843 12.97324554995355 2 1.07365782195829 0.75711168362590 1.86019910346155 3 4.30947118827535 3.01543403913793 7.41818183309994 4 1.08858842301368 3.01557728169910 5.55524583998729 5 4.32079864724235 3.01976852079799 11.11745049231070 6 3.23319069813277 0.00331598597398 5.56084825890954 7 6.29748079626584 4.50476387880736 10.99738759891615 8 2.25350185240892 1.49031711335213 7.25709746594055 9 3.27065621208188 4.36360044084636 5.49599620633777 10 5.18251640369389 1.52770736971023 5.48826165426660 11 5.34799343972555 1.66865080231679 9.33778399257915 12 3.43586686445842 4.50489530652996 9.34540488112529 13 2.32109860268202 1.52741908663149 3.83584040140161 14 6.36495523378332 4.54222727209346 7.57655943771010 cartesian forces (hartree/bohr) at end: 1 -0.03598323082061 0.04142584462647 0.01733321980976 2 0.05958501879902 -0.04699301221990 -0.05963420401388 3 -0.01178974810295 0.02179275022995 -0.00698946304036 4 0.02585874414669 -0.00342725449389 0.01861301043751 5 -0.01008679760845 -0.01887865550302 -0.00337917193162 6 0.01372871149307 -0.02254807216146 -0.02348924403016 7 0.45446385665016 0.05732661327551 0.34610809569373 8 -0.30439773379963 0.17529195431470 0.32862051555908 9 -0.16093421569342 0.26072324218409 0.22457860910057 10 0.45818024198719 -0.06014303139688 0.21671663725957 11 0.13840225037271 -0.23403650745868 -0.28348749916837 12 -0.50431064127392 0.02465724997228 -0.20760187818436 13 -0.34222416320987 0.00097945935103 -0.33613230939845 14 0.21950770706002 -0.19617058072020 -0.23125631809303 frms,max,avg= 2.0727416E-01 5.0431064E-01 -8.815E-03 -2.513E-03 -2.071E-04 h/b cartesian forces (eV/Angstrom) at end: 1 -1.85033196911782 2.13020240017348 0.89130992438209 2 3.06398460199290 -2.41647764396444 -3.06651380721988 3 -0.60625317197037 1.12062817945694 -0.35941261014120 4 1.32970997558250 -0.17623649716061 0.95711939891502 5 -0.51868394402899 -0.97077941626055 -0.17376399260491 6 0.70595866994466 -1.15946839154959 -1.20786539085636 7 23.36946915524679 2.94785273044935 17.79759236810332 8 -15.65275950301455 9.01387395185905 16.89834491734054 9 -8.27556940917828 13.40692703527207 11.54829542879122 10 23.56057335689417 -3.09267876106247 11.14401661596816 11 7.11692926461150 -12.03464007582782 -14.57751209644146 12 -25.93269366409908 1.26792666622089 -10.67531689882046 13 -17.59787254648434 0.05036582064298 -17.28461685483531 14 11.28753918362091 -10.08749599824928 -11.89167700258076 frms,max,avg= 1.0658465E+01 2.5932694E+01 -4.533E-01 -1.292E-01 -1.065E-02 e/A length scales= 1.000000000000 1.000000000000 1.000000000000 bohr = 0.529177208590 0.529177208590 0.529177208590 angstroms prteigrs : about to open file t199o_EIG Fermi (or HOMO) energy (hartree) = 0.37129 Average Vxc (hartree)= -0.35760 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 36, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.29091 -0.24951 -0.24311 -0.23699 -0.22837 -0.22618 -0.22421 -0.21661 -0.01174 0.00433 0.01178 0.01690 0.02009 0.04374 0.04980 0.11109 0.12081 0.12359 0.14021 0.14687 0.14786 0.16267 0.16482 0.16948 0.18569 0.19618 0.23864 0.29664 0.32161 0.33893 0.34210 0.34917 0.36748 0.37129 0.40996 0.46073 --- !EnergyTerms iteration_state : {dtset: 1, } comment : Components of total free energy in Hartree kinetic : 2.91646963565421E+01 hartree : 6.29679140304494E+00 xc : -2.12985039687814E+01 Ewald energy : -9.01306265177375E+01 psp_core : 1.01310330167917E+00 local_psp : -3.48700732126151E+01 non_local_psp : 2.21578888910940E+01 total_energy : -8.76667237467738E+01 total_energy_eV : -2.38553287162204E+03 band_energy : 5.02826626748791E+00 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.90874651E-03 sigma(3 2)= 5.44905406E-04 sigma(2 2)= 1.57073169E-03 sigma(3 1)= 5.31840758E-04 sigma(3 3)= 2.18730839E-03 sigma(2 1)= -2.91967060E-04 -Cartesian components of stress tensor (GPa) [Pressure= -6.5381E+01 GPa] - sigma(1 1)= 8.55782624E+01 sigma(3 2)= 1.60316678E+01 - sigma(2 2)= 4.62125141E+01 sigma(3 1)= 1.56472927E+01 - sigma(3 3)= 6.43528238E+01 sigma(2 1)= -8.58996603E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr amu 2.43050000E+01 4.49559100E+01 5.09415000E+01 3.20660000E+01 ecut 2.00000000E+00 Hartree etotal -8.7666723747E+01 fcart -3.5983230821E-02 4.1425844626E-02 1.7333219810E-02 5.9585018799E-02 -4.6993012220E-02 -5.9634204014E-02 -1.1789748103E-02 2.1792750230E-02 -6.9894630404E-03 2.5858744147E-02 -3.4272544939E-03 1.8613010438E-02 -1.0086797608E-02 -1.8878655503E-02 -3.3791719316E-03 1.3728711493E-02 -2.2548072161E-02 -2.3489244030E-02 4.5446385665E-01 5.7326613276E-02 3.4610809569E-01 -3.0439773380E-01 1.7529195431E-01 3.2862051556E-01 -1.6093421569E-01 2.6072324218E-01 2.2457860910E-01 4.5818024199E-01 -6.0143031397E-02 2.1671663726E-01 1.3840225037E-01 -2.3403650746E-01 -2.8348749917E-01 -5.0431064127E-01 2.4657249972E-02 -2.0760187818E-01 -3.4222416321E-01 9.7945935103E-04 -3.3613230940E-01 2.1950770706E-01 -1.9617058072E-01 -2.3125631809E-01 - fftalg 312 istwfk 2 kptrlatt 1 0 0 0 1 0 0 0 1 kptrlen 1.39340352E+01 P mkmem 1 natom 14 nband 36 ngfft 18 18 18 nkpt 1 nline 1 nstep 1 nsym 1 ntypat 4 occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 rprim 1.2176471672E+01 2.1833895739E-04 7.0301887149E+00 4.0675251032E+00 1.1386693101E+01 7.0154683341E+00 4.3043407067E-02 1.2376345568E-02 1.3985819910E+01 spgroup 1 strten 2.9087465055E-03 1.5707316932E-03 2.1873083908E-03 5.4490540623E-04 5.3184075780E-04 -2.9196705996E-04 tolwfr 1.00000000E-12 typat 1 1 2 2 3 3 4 4 4 4 4 4 4 4 xangst 7.5447645385E+00 5.2753117024E+00 1.2973245550E+01 1.0736578220E+00 7.5711168363E-01 1.8601991035E+00 4.3094711883E+00 3.0154340391E+00 7.4181818331E+00 1.0885884230E+00 3.0155772817E+00 5.5552458400E+00 4.3207986472E+00 3.0197685208E+00 1.1117450492E+01 3.2331906981E+00 3.3159859740E-03 5.5608482589E+00 6.2974807963E+00 4.5047638788E+00 1.0997387599E+01 2.2535018524E+00 1.4903171134E+00 7.2570974659E+00 3.2706562121E+00 4.3636004408E+00 5.4959962063E+00 5.1825164037E+00 1.5277073697E+00 5.4882616543E+00 5.3479934397E+00 1.6686508023E+00 9.3377839926E+00 3.4358668645E+00 4.5048953065E+00 9.3454048811E+00 2.3210986027E+00 1.5274190866E+00 3.8358404014E+00 6.3649552338E+00 4.5422272721E+00 7.5765594377E+00 xcart 1.4257538715E+01 9.9688943832E+00 2.4515881144E+01 2.0289192439E+00 1.4307337341E+00 3.5152668582E+00 8.1437203234E+00 5.6983445058E+00 1.4018332069E+01 2.0571339909E+00 5.6986151950E+00 1.0497893238E+01 8.1651261186E+00 5.7065354890E+00 2.1008936726E+01 6.1098449549E+00 6.2663053513E-03 1.0508480276E+01 1.1900514032E+01 8.5127700243E+00 2.0782050739E+01 4.2585013410E+00 2.8162911954E+00 1.3713926730E+01 6.1806445157E+00 8.2460097865E+00 1.0385927657E+01 9.7935366822E+00 2.8869485399E+00 1.0371311472E+01 1.0106242962E+01 3.1532930278E+00 1.7645854434E+01 6.4928474029E+00 8.5130183867E+00 1.7660255826E+01 4.3862406865E+00 2.8864037639E+00 7.2486878481E+00 1.2028022240E+01 8.5835655776E+00 1.4317622367E+01 xred 8.7568766000E-01 8.7451953000E-01 8.7406156000E-01 1.2425457000E-01 1.2551037000E-01 1.2592896000E-01 5.0005388000E-01 4.9988565000E-01 5.0021572000E-01 1.7967000000E-04 4.9991951000E-01 4.9975337000E-01 4.9998630000E-01 5.0006178000E-01 9.9999651000E-01 5.0000799000E-01 -2.7600000001E-06 5.0003140000E-01 7.2523620000E-01 7.4678127000E-01 7.4679090000E-01 2.6481725000E-01 2.4654003000E-01 7.2377721000E-01 2.6489883000E-01 7.2390669000E-01 2.4632767000E-01 7.1880798000E-01 2.5324805000E-01 2.5320661000E-01 7.3508810000E-01 2.7609460000E-01 7.5370007000E-01 2.8111817000E-01 7.4681158000E-01 7.4680706000E-01 2.7474382000E-01 2.5320876000E-01 2.5317135000E-01 7.3512360000E-01 7.5350993000E-01 2.7623262000E-01 znucl 12.00000 21.00000 23.00000 16.00000 ================================================================================ - 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. 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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= 0.4 wall= 0.4 ================================================================================ Calculation completed. .Delivered 1 WARNINGs and 9 COMMENTs to log file. +Overall time at end (sec) : cpu= 0.4 wall= 0.4