.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_t34/t34.abi - output file -> t34.abo - root for input files -> t34i - root for output files -> t34o Symmetries : space group Pm m m (# 47); Bravais oP (primitive ortho.) ================================================================================ Values of the parameters that define the memory need of the present run intxc = 0 ionmov = 0 iscf = 7 lmnmax = 6 lnmax = 6 mgfft = 15 mpssoang = 4 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1 occopt = 0 xclevel = 1 - mband = 9 mffmem = 1 mkmem = 1 mpw = 114 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.646 Mbytes of memory. P Max. in main chain + fourwf.f P 6 blocks of mpw integer numbers, for 0.003 Mbytes. P 41 blocks of mpw real(dp) numbers, for 0.036 Mbytes. P 2 blocks of nfft integer numbers, for 0.026 Mbytes. P 38 blocks of nfft real(dp) numbers, for 0.978 Mbytes. P Additional real(dp) numbers, for 0.372 Mbytes. P With residue estimated to be 0.231 Mbytes. P P Comparison of the memory needs of different chains P Main chain + fourwf.f 1.646 Mbytes. P Main chain + nonlop.f + opernl.f 1.604 Mbytes. P XC chain 1.363 Mbytes. P mkrho chain 1.391 Mbytes. P fourdp chain 1.389 Mbytes. - parallel k-point chain 1.338 Mbytes. P newvtr chain 1.389 Mbytes. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.018 Mbytes ; DEN or POT disk file : 0.028 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 6.0000000000E+00 6.0000000000E+00 6.0000000000E+00 Bohr amu 2.07200000E+02 diemac 1.00000000E+00 ecut 5.00000000E+00 Hartree enunit 2 - fftalg 312 ixc 3 kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01 kptopt 0 P mkmem 1 natom 1 nband 9 ngfft 15 15 15 nkpt 1 nline 3 nstep 25 nsym 8 ntypat 1 occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.666667 0.666667 0.666667 occopt 0 prtvol 10 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 xangst 1.5875316258E+00 1.5875316258E+00 1.5875316258E+00 xcart 3.0000000000E+00 3.0000000000E+00 3.0000000000E+00 xred 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 znucl 82.00000 ================================================================================ chkinp: Checking input parameters for consistency. ================================================================================ == DATASET 1 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 1, } dimensions: {natom: 1, nkpt: 1, mband: 9, nsppol: 1, nspinor: 1, nspden: 1, mpw: 114, } cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, } electrons: {nelect: 1.40000000E+01, charge: 0.00000000E+00, occopt: 0.00000000E+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: old Teter (4/91) fit to Ceperley-Alder data - ixc=3 Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 6.0000000 0.0000000 0.0000000 G(1)= 0.1666667 0.0000000 0.0000000 R(2)= 0.0000000 6.0000000 0.0000000 G(2)= 0.0000000 0.1666667 0.0000000 R(3)= 0.0000000 0.0000000 6.0000000 G(3)= 0.0000000 0.0000000 0.1666667 Unit cell volume ucvol= 2.1600000E+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= 15 15 15 ecut(hartree)= 5.000 => boxcut(ratio)= 2.31807 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 6.716814 Hartrees makes boxcut=2 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/82pb.960808c_mod - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/82pb.960808c_mod - (Xe+4f14)+6s1.8 5d10 6p0.2 5f0.05;rcs=rcd=2.0(exnc11),rcp=2.0(26),rcf=1.3(11) no chem-hard; ecut 19/25 - 82.00000 14.00000 960808 znucl, zion, pspdat 4 3 3 3 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 0.000 0.000 2 2.0042666 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1 0.000 0.000 2 2.0042666 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 2 0.000 0.000 2 2.0042666 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 3 0.000 0.000 0 1.2991516 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg pspatm : epsatm= 26.97912547 --- l ekb(1:nproj) --> 0 4.600411 3.774203 1 3.392405 3.894354 2 -5.902586 0.629658 pspatm: atomic psp has been read and splines computed 3.77707757E+02 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 9 bands with npw= 114 for ikpt= 1 by node 0 _setup2: Arith. and geom. avg. npw (full set) are 114.000 114.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 1, } solver: {iscf: 7, nstep: 25, nline: 3, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-16, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -50.200040341767 -5.020E+01 3.289E-02 1.541E+02 prteigrs : about to open file t34o_EIG Fermi (or HOMO) energy (hartree) = 0.34802 Average Vxc (hartree)= -0.38976 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 9, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.15433 0.05075 0.05504 0.06336 0.08698 0.08785 0.30248 0.34642 0.34802 Fermi (or HOMO) energy (eV) = 9.47012 Average Vxc (eV)= -10.60603 Eigenvalues ( eV ) for nkpt= 1 k points: kpt# 1, nband= 9, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -4.19944 1.38085 1.49761 1.72411 2.36694 2.39041 8.23084 9.42667 9.47012 ETOT 2 -50.391135337194 -1.911E-01 1.825E-05 5.778E+01 prteigrs : about to open file t34o_EIG Fermi (or HOMO) energy (hartree) = 0.20976 Average Vxc (hartree)= -0.35635 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 9, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.33058 -0.20170 -0.19744 -0.19692 -0.17070 -0.16818 0.18534 0.20683 0.20976 Fermi (or HOMO) energy (eV) = 5.70779 Average Vxc (eV)= -9.69669 Eigenvalues ( eV ) for nkpt= 1 k points: kpt# 1, nband= 9, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -8.99561 -5.48856 -5.37254 -5.35846 -4.64502 -4.57637 5.04323 5.62807 5.70779 ETOT 3 -50.487076852780 -9.594E-02 1.146E-03 2.567E-02 prteigrs : about to open file t34o_EIG Fermi (or HOMO) energy (hartree) = 0.31026 Average Vxc (hartree)= -0.37145 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 9, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.20588 -0.04657 -0.04554 -0.04319 -0.01789 -0.01737 0.27445 0.30965 0.31026 Fermi (or HOMO) energy (eV) = 8.44265 Average Vxc (eV)= -10.10769 Eigenvalues ( eV ) for nkpt= 1 k points: kpt# 1, nband= 9, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -5.60238 -1.26726 -1.23932 -1.17527 -0.48687 -0.47260 7.46819 8.42595 8.44265 ETOT 4 -50.487153525232 -7.667E-05 1.747E-06 9.502E-04 prteigrs : about to open file t34o_EIG Fermi (or HOMO) energy (hartree) = 0.29649 Average Vxc (hartree)= -0.37155 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 9, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.21903 -0.05911 -0.05876 -0.05581 -0.03032 -0.03015 0.26052 0.29628 0.29649 Fermi (or HOMO) energy (eV) = 8.06782 Average Vxc (eV)= -10.11032 Eigenvalues ( eV ) for nkpt= 1 k points: kpt# 1, nband= 9, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -5.96007 -1.60843 -1.59906 -1.51870 -0.82510 -0.82043 7.08898 8.06223 8.06782 ETOT 5 -50.487155058379 -1.533E-06 8.850E-08 1.483E-05 prteigrs : about to open file t34o_EIG Fermi (or HOMO) energy (hartree) = 0.29647 Average Vxc (hartree)= -0.37159 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 9, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.21889 -0.05870 -0.05868 -0.05559 -0.03002 -0.03001 0.26055 0.29645 0.29647 Fermi (or HOMO) energy (eV) = 8.06738 Average Vxc (eV)= -10.11149 Eigenvalues ( eV ) for nkpt= 1 k points: kpt# 1, nband= 9, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -5.95622 -1.59733 -1.59663 -1.51258 -0.81699 -0.81662 7.08997 8.06693 8.06738 ETOT 6 -50.487155084529 -2.615E-08 6.317E-10 4.880E-09 prteigrs : about to open file t34o_EIG Fermi (or HOMO) energy (hartree) = 0.29645 Average Vxc (hartree)= -0.37160 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 9, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.21889 -0.05868 -0.05868 -0.05558 -0.03001 -0.03001 0.26053 0.29645 0.29645 Fermi (or HOMO) energy (eV) = 8.06670 Average Vxc (eV)= -10.11168 Eigenvalues ( eV ) for nkpt= 1 k points: kpt# 1, nband= 9, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -5.95642 -1.59670 -1.59669 -1.51240 -0.81665 -0.81664 7.08934 8.06670 8.06670 ETOT 7 -50.487155084540 -1.108E-11 1.168E-13 4.212E-10 prteigrs : about to open file t34o_EIG Fermi (or HOMO) energy (hartree) = 0.29644 Average Vxc (hartree)= -0.37160 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 9, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.21890 -0.05869 -0.05869 -0.05559 -0.03002 -0.03002 0.26052 0.29644 0.29644 Fermi (or HOMO) energy (eV) = 8.06650 Average Vxc (eV)= -10.11168 Eigenvalues ( eV ) for nkpt= 1 k points: kpt# 1, nband= 9, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -5.95662 -1.59691 -1.59690 -1.51260 -0.81685 -0.81685 7.08914 8.06650 8.06650 ETOT 8 -50.487155084541 -8.811E-13 1.483E-14 5.505E-13 prteigrs : about to open file t34o_EIG Fermi (or HOMO) energy (hartree) = 0.29644 Average Vxc (hartree)= -0.37160 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 9, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.21890 -0.05868 -0.05868 -0.05559 -0.03002 -0.03002 0.26052 0.29644 0.29644 Fermi (or HOMO) energy (eV) = 8.06650 Average Vxc (eV)= -10.11168 Eigenvalues ( eV ) for nkpt= 1 k points: kpt# 1, nband= 9, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -5.95662 -1.59689 -1.59689 -1.51259 -0.81684 -0.81684 7.08915 8.06650 8.06650 ETOT 9 -50.487155084541 1.492E-13 9.781E-17 1.271E-14 prteigrs : about to open file t34o_EIG Fermi (or HOMO) energy (hartree) = 0.29644 Average Vxc (hartree)= -0.37160 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 9, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.21890 -0.05868 -0.05868 -0.05559 -0.03002 -0.03002 0.26052 0.29644 0.29644 Fermi (or HOMO) energy (eV) = 8.06650 Average Vxc (eV)= -10.11168 Eigenvalues ( eV ) for nkpt= 1 k points: kpt# 1, nband= 9, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -5.95662 -1.59690 -1.59690 -1.51259 -0.81684 -0.81684 7.08915 8.06650 8.06650 At SCF step 9 max residual= 9.78E-17 < tolwfr= 1.00E-16 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.30715671E-02 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.30715665E-02 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.30715669E-02 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 1, } comment : Summary of ground state results lattice_vectors: - [ 6.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 6.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 6.0000000, ] lattice_lengths: [ 6.00000, 6.00000, 6.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 2.1600000E+02 convergence: {deltae: 1.492E-13, res2: 1.271E-14, residm: 9.781E-17, diffor: null, } etotal : -5.04871551E+01 entropy : 0.00000000E+00 fermie : 2.96438509E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 3.30715671E-02, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 3.30715665E-02, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 3.30715669E-02, ] pressure_GPa: -9.7300E+02 xred : - [ 5.0000E-01, 5.0000E-01, 5.0000E-01, Pb] 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 8.92469016 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 84.096E-18; max= 97.812E-18 0.2500 0.2500 0.2500 1 9.78121E-17 kpt; spin; max resid(k); each band: 9.78E-17 9.06E-17 7.47E-17 9.08E-17 7.45E-17 7.89E-17 8.90E-17 7.38E-17 8.67E-17 reduced coordinates (array xred) for 1 atoms 0.500000000000 0.500000000000 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 cartesian coordinates (angstrom) at end: 1 1.58753162577000 1.58753162577000 1.58753162577000 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 6.000000000000 6.000000000000 6.000000000000 bohr = 3.175063251540 3.175063251540 3.175063251540 angstroms prteigrs : about to open file t34o_EIG Fermi (or HOMO) energy (hartree) = 0.29644 Average Vxc (hartree)= -0.37160 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 9, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.21890 -0.05868 -0.05868 -0.05559 -0.03002 -0.03002 0.26052 0.29644 0.29644 Fermi (or HOMO) energy (eV) = 8.06650 Average Vxc (eV)= -10.11168 Eigenvalues ( eV ) for nkpt= 1 k points: kpt# 1, nband= 9, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -5.95662 -1.59690 -1.59690 -1.51259 -0.81684 -0.81684 7.08915 8.06650 8.06650 Total charge density [el/Bohr^3] ) Maximum= 3.3160E-01 at reduced coord. 0.6667 0.5333 0.6667 )Next maximum= 3.3160E-01 at reduced coord. 0.3333 0.5333 0.6667 ) Minimum= 1.3773E-03 at reduced coord. 0.0000 0.0000 0.0000 )Next minimum= 1.6010E-03 at reduced coord. 0.0000 0.0667 0.0000 Integrated= 1.4000E+01 --- !EnergyTerms iteration_state : {dtset: 1, } comment : Components of total free energy in Hartree kinetic : 2.02944921657867E+01 hartree : 7.56026730951488E+00 xc : -6.47997702687596E+00 Ewald energy : -4.63425254981845E+01 psp_core : 1.74864702135053E+00 local_psp : -2.97983683732133E+01 non_local_psp : 2.53030931708068E+00 total_energy : -5.04871550845410E+01 total_energy_eV : -1.37382535700480E+03 band_energy : -3.34856735816377E-01 ... ===> extra information on forces <=== ewald contribution to reduced grads 1 0.000000000000 -0.000000000000 0.000000000000 nonlocal contribution to red. grads 1 0.000000000000 0.000000000000 0.000000000000 local psp contribution to red. grads 1 -0.000000000000 -0.000000000000 0.000000000000 residual contribution to red. grads 1 0.000000000000 0.000000000000 -0.000000000000 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.30715671E-02 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.30715665E-02 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.30715669E-02 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -9.7300E+02 GPa] - sigma(1 1)= 9.72998933E+02 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 9.72998916E+02 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 9.72998927E+02 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 6.0000000000E+00 6.0000000000E+00 6.0000000000E+00 Bohr amu 2.07200000E+02 diemac 1.00000000E+00 ecut 5.00000000E+00 Hartree enunit 2 etotal -5.0487155085E+01 fcart -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 - fftalg 312 ixc 3 kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01 kptopt 0 P mkmem 1 natom 1 nband 9 ngfft 15 15 15 nkpt 1 nline 3 nstep 25 nsym 8 ntypat 1 occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.666667 0.666667 0.666667 occopt 0 prtvol 10 spgroup 47 strten 3.3071567103E-02 3.3071566523E-02 3.3071566903E-02 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 xangst 1.5875316258E+00 1.5875316258E+00 1.5875316258E+00 xcart 3.0000000000E+00 3.0000000000E+00 3.0000000000E+00 xred 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 znucl 82.00000 ================================================================================ The spacegroup number, the magnetic point group, and/or the number of symmetries have changed between the initial recognition based on the input file and a postprocessing based on the final acell, rprim, and xred. More details in the log file. - Timing analysis has been suppressed with timopt=0 ================================================================================ Suggested references for the acknowledgment of ABINIT usage. The users of ABINIT have little formal obligations with respect to the ABINIT group (those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt). However, it is common practice in the scientific literature, to acknowledge the efforts of people that have made the research possible. In this spirit, please find below suggested citations of work written by ABINIT developers, corresponding to implementations inside of ABINIT that you have used in the present run. Note also that it will be of great value to readers of publications presenting these results, to read papers enabling them to understand the theoretical formalism and details of the ABINIT implementation. For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments. - - [1] The Abinit project: Impact, environment and recent developments. - Computer Phys. Comm. 248, 107042 (2020). - X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken, - J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval, - G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier, - J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras, - D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet, - W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins, - H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon, - S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent, - M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig - Comment: the fifth generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. - is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020 - - [2] ABINIT: Overview, and focus on selected capabilities - J. Chem. Phys. 152, 124102 (2020). - A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet, - J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval, - G.Brunin, D.Caliste, M.Cote, - J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras, - D.R.Hamann, G.Hautier, F.Jollet, G. Jomard, - A.Martin, - H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes, - S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent, - M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze. - Comment: a global overview of ABINIT, with focus on selected capabilities . - Note that a version of this paper, that is not formatted for J. Chem. Phys - is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020 - - [3] Recent developments in the ABINIT software package. - Computer Phys. Comm. 205, 106 (2016). - X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt, - C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval - D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro, - B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi, - Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux, - A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins, - M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese, - A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent, - M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor, - B.Xu, A.Zhou, J.W.Zwanziger. - Comment: the fourth generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. - is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016 - - And optionally: - - [4] ABINIT: First-principles approach of materials and nanosystem properties. - Computer Phys. Comm. 180, 2582-2615 (2009). - X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval, - D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi - S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet, - M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf, - M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger - Comment: the third generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. - is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009 - - Proc. 0 individual time (sec): cpu= 0.5 wall= 0.5 ================================================================================ Calculation completed. .Delivered 9 WARNINGs and 6 COMMENTs to log file. +Overall time at end (sec) : cpu= 0.5 wall= 0.5