mirror of https://github.com/abinit/abinit.git
423 lines
21 KiB
Plaintext
423 lines
21 KiB
Plaintext
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.Version 10.1.4.5 of ABINIT, released Sep 2024.
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.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
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.Copyright (C) 1998-2025 ABINIT group .
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ABINIT comes with ABSOLUTELY NO WARRANTY.
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It is free software, and you are welcome to redistribute it
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under certain conditions (GNU General Public License,
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see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
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ABINIT is a project of the Universite Catholique de Louvain,
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Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
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Please read https://docs.abinit.org/theory/acknowledgments for suggested
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acknowledgments of the ABINIT effort.
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For more information, see https://www.abinit.org .
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.Starting date : Fri 13 Sep 2024.
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- ( at 19h16 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v9_t75/t75.abi
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- output file -> t75.abo
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- root for input files -> t75i
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- root for output files -> t75o
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Symmetries : space group P4 m m (# 99); Bravais tP (primitive tetrag.)
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================================================================================
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Values of the parameters that define the memory need of the present run
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intxc = 0 ionmov = 0 iscf = 7 lmnmax = 8
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lnmax = 4 mgfft = 45 mpssoang = 2 mqgrid = 3001
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natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 2
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occopt = 1 xclevel = 1
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- mband = 4 mffmem = 1 mkmem = 2
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mpw = 4272 nfft = 91125 nkpt = 2
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================================================================================
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P This job should need less than 30.326 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.523 Mbytes ; DEN or POT disk file : 0.697 Mbytes.
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================================================================================
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--------------------------------------------------------------------------------
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------------- Echo of variables that govern the present computation ------------
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--------------------------------------------------------------------------------
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-
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- outvars: echo of selected default values
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- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
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-
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- outvars: echo of global parameters not present in the input file
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- max_nthreads = 0
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-
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-outvars: echo values of preprocessed input variables --------
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acell 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr
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amu 1.00794000E+00 6.94100000E+00
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diemac 2.00000000E+00
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ecut 2.00000000E+01 Hartree
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- fftalg 512
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ixc 7
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kpt 1.25000000E-01 0.00000000E+00 0.00000000E+00
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3.75000000E-01 0.00000000E+00 0.00000000E+00
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kptrlatt 4 0 0 0 1 0 0 0 1
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kptrlen 4.00000000E+01
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P mkmem 2
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natom 2
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nband 4
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ngfft 45 45 45
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nkpt 2
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nstep 100
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nsym 8
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ntypat 2
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occ 2.000000 2.000000 0.000000 0.000000
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optforces 1
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shiftk 5.00000000E-01 0.00000000E+00 0.00000000E+00
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spgroup 99
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symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1
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1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1
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1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 1 0
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1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0
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toldff 1.00000000E-03
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typat 1 2
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useylm 1
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wtk 0.50000 0.50000
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xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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1.6034069420E+00 0.0000000000E+00 0.0000000000E+00
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xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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3.0300000000E+00 0.0000000000E+00 0.0000000000E+00
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xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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3.0300000000E-01 0.0000000000E+00 0.0000000000E+00
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znucl 1.00000 3.00000
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================================================================================
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chkinp: Checking input parameters for consistency.
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================================================================================
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== DATASET 1 ==================================================================
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- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
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--- !DatasetInfo
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iteration_state: {dtset: 1, }
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dimensions: {natom: 2, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 4272, }
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cutoff_energies: {ecut: 20.0, pawecutdg: -1.0, }
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electrons: {nelect: 4.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
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meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
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...
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Exchange-correlation functional for the present dataset will be:
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LDA: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
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Citation for XC functional:
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J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
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R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
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R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
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Unit cell volume ucvol= 1.0000000E+03 bohr^3
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Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
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getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 45 45 45
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ecut(hartree)= 20.000 => boxcut(ratio)= 2.18561
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--- Pseudopotential description ------------------------------------------------
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- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/H.psp8
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- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/H.psp8
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- H ONCVPSP-3.3.0 r_core= 1.00957 0.90680
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- 1.00000 1.00000 171101 znucl, zion, pspdat
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8 -1012 1 4 300 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
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2.99000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
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nproj 2 1
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extension_switch 1
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pspatm : epsatm= 0.35491505
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--- l ekb(1:nproj) -->
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0 -1.665338 -0.519510
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1 -0.275071
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pspatm: atomic psp has been read and splines computed
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- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/Li.psp8
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- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/Li.psp8
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- Li ONCVPSP-3.3.0 r_core= 1.20595 1.00838
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- 3.00000 3.00000 171101 znucl, zion, pspdat
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8 -1012 1 4 400 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
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3.99000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
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nproj 2 2
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extension_switch 1
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pspatm : epsatm= 1.77631060
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--- l ekb(1:nproj) -->
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0 -5.345419 -1.498543
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1 -2.259133 -0.579420
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pspatm: atomic psp has been read and splines computed
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8.52490259E+00 ecore*ucvol(ha*bohr**3)
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--------------------------------------------------------------------------------
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_setup2: Arith. and geom. avg. npw (full set) are 4260.000 4259.983
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================================================================================
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--- !BeginCycle
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iteration_state: {dtset: 1, }
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solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 0, }
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tolerances: {toldff: 1.00E-03, }
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...
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iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
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ETOT 1 -7.5974050032504 -7.597E+00 3.380E-02 1.394E+02 1.485E-02 1.485E-02
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ETOT 2 -7.6244006165577 -2.700E-02 1.509E-04 2.601E+01 3.391E-02 1.906E-02
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ETOT 3 -7.6350065987192 -1.061E-02 4.408E-04 2.450E+00 9.969E-03 9.087E-03
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ETOT 4 -7.6355531291196 -5.465E-04 1.870E-05 2.223E-02 1.947E-03 1.103E-02
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ETOT 5 -7.6355586942694 -5.565E-06 2.075E-07 8.524E-04 1.985E-04 1.084E-02
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ETOT 6 -7.6355587564441 -6.217E-08 6.920E-09 7.145E-05 2.585E-06 1.083E-02
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At SCF step 6, forces are converged :
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for the second time, max diff in force= 2.585E-06 < toldff= 1.000E-03
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Cartesian components of stress tensor (hartree/bohr^3)
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sigma(1 1)= 3.42647445E-04 sigma(3 2)= 0.00000000E+00
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sigma(2 2)= 3.50350136E-04 sigma(3 1)= 0.00000000E+00
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sigma(3 3)= 3.50350136E-04 sigma(2 1)= 0.00000000E+00
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--- !ResultsGS
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iteration_state: {dtset: 1, }
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comment : Summary of ground state results
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lattice_vectors:
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- [ 10.0000000, 0.0000000, 0.0000000, ]
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- [ 0.0000000, 10.0000000, 0.0000000, ]
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- [ 0.0000000, 0.0000000, 10.0000000, ]
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lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
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lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
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lattice_volume: 1.0000000E+03
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convergence: {deltae: -6.217E-08, res2: 7.145E-05, residm: 6.920E-09, diffor: 2.585E-06, }
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etotal : -7.63555876E+00
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entropy : 0.00000000E+00
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fermie : -1.72041023E-01
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cartesian_stress_tensor: # hartree/bohr^3
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- [ 3.42647445E-04, 0.00000000E+00, 0.00000000E+00, ]
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- [ 0.00000000E+00, 3.50350136E-04, 0.00000000E+00, ]
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- [ 0.00000000E+00, 0.00000000E+00, 3.50350136E-04, ]
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pressure_GPa: -1.0232E+01
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xred :
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- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
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- [ 3.0300E-01, 0.0000E+00, 0.0000E+00, Li]
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cartesian_forces: # hartree/bohr
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- [ -1.08332795E-02, -0.00000000E+00, -0.00000000E+00, ]
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- [ 1.08332795E-02, -0.00000000E+00, -0.00000000E+00, ]
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force_length_stats: {min: 1.08332795E-02, max: 1.08332795E-02, mean: 1.08332795E-02, }
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...
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Integrated electronic density in atomic spheres:
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------------------------------------------------
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Atom Sphere_radius Integrated_density
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1 2.00000 1.10334460
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2 2.00000 2.16230591
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================================================================================
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----iterations are completed or convergence reached----
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Mean square residual over all n,k,spin= 15.093E-10; max= 69.204E-10
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reduced coordinates (array xred) for 2 atoms
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0.000000000000 0.000000000000 0.000000000000
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0.303000000000 0.000000000000 0.000000000000
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rms dE/dt= 6.2546E-02; max dE/dt= 1.0834E-01; dE/dt below (all hartree)
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1 0.108339651957 0.000000000000 0.000000000000
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2 -0.108325937592 0.000000000000 0.000000000000
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cartesian coordinates (angstrom) at end:
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1 0.00000000000000 0.00000000000000 0.00000000000000
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2 1.60340694202770 0.00000000000000 0.00000000000000
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cartesian forces (hartree/bohr) at end:
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1 -0.01083327947742 -0.00000000000000 -0.00000000000000
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2 0.01083327947742 -0.00000000000000 -0.00000000000000
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frms,max,avg= 6.2545968E-03 1.0833279E-02 -6.857E-07 0.000E+00 0.000E+00 h/b
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cartesian forces (eV/Angstrom) at end:
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1 -0.55706958186693 -0.00000000000000 -0.00000000000000
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2 0.55706958186693 -0.00000000000000 -0.00000000000000
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frms,max,avg= 3.2162427E-01 5.5706958E-01 -3.526E-05 0.000E+00 0.000E+00 e/A
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length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
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= 5.291772085900 5.291772085900 5.291772085900 angstroms
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prteigrs : about to open file t75o_EIG
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Fermi (or HOMO) energy (hartree) = -0.17204 Average Vxc (hartree)= -0.11830
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Eigenvalues (hartree) for nkpt= 2 k points:
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kpt# 1, nband= 4, wtk= 0.50000, kpt= 0.1250 0.0000 0.0000 (reduced coord)
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-1.81451 -0.17547 -0.04280 0.05426
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prteigrs : prtvol=0 or 1, do not print more k-points.
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--- !EnergyTerms
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iteration_state : {dtset: 1, }
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comment : Components of total free energy in Hartree
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kinetic : 5.71543125546574E+00
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hartree : 3.03321329610906E+00
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xc : -1.86130466122501E+00
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Ewald energy : -1.21398891830565E+00
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psp_core : 8.52490259178614E-03
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local_psp : -9.44685647683692E+00
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non_local_psp : -3.87057815424311E+00
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total_energy : -7.63555875644411E+00
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total_energy_eV : -2.07774120307185E+02
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band_energy : -3.97575173152573E+00
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...
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Cartesian components of stress tensor (hartree/bohr^3)
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sigma(1 1)= 3.42647445E-04 sigma(3 2)= 0.00000000E+00
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sigma(2 2)= 3.50350136E-04 sigma(3 1)= 0.00000000E+00
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sigma(3 3)= 3.50350136E-04 sigma(2 1)= 0.00000000E+00
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-Cartesian components of stress tensor (GPa) [Pressure= -1.0232E+01 GPa]
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- sigma(1 1)= 1.00810342E+01 sigma(3 2)= 0.00000000E+00
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- sigma(2 2)= 1.03076551E+01 sigma(3 1)= 0.00000000E+00
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- sigma(3 3)= 1.03076551E+01 sigma(2 1)= 0.00000000E+00
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== END DATASET(S) ==============================================================
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================================================================================
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-outvars: echo values of variables after computation --------
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acell 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr
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amu 1.00794000E+00 6.94100000E+00
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diemac 2.00000000E+00
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ecut 2.00000000E+01 Hartree
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etotal -7.6355587564E+00
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fcart -1.0833279477E-02 -0.0000000000E+00 -0.0000000000E+00
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1.0833279477E-02 -0.0000000000E+00 -0.0000000000E+00
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- fftalg 512
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ixc 7
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kpt 1.25000000E-01 0.00000000E+00 0.00000000E+00
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3.75000000E-01 0.00000000E+00 0.00000000E+00
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kptrlatt 4 0 0 0 1 0 0 0 1
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kptrlen 4.00000000E+01
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P mkmem 2
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natom 2
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nband 4
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ngfft 45 45 45
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nkpt 2
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nstep 100
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nsym 8
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ntypat 2
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occ 2.000000 2.000000 0.000000 0.000000
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optforces 1
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shiftk 5.00000000E-01 0.00000000E+00 0.00000000E+00
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spgroup 99
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strten 3.4264744496E-04 3.5035013564E-04 3.5035013564E-04
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1
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1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1
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1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1 0 1 0
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1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0
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toldff 1.00000000E-03
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typat 1 2
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useylm 1
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wtk 0.50000 0.50000
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xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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1.6034069420E+00 0.0000000000E+00 0.0000000000E+00
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xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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3.0300000000E+00 0.0000000000E+00 0.0000000000E+00
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xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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3.0300000000E-01 0.0000000000E+00 0.0000000000E+00
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znucl 1.00000 3.00000
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================================================================================
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- Timing analysis has been suppressed with timopt=0
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================================================================================
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Suggested references for the acknowledgment of ABINIT usage.
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The users of ABINIT have little formal obligations with respect to the ABINIT group
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(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
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However, it is common practice in the scientific literature,
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to acknowledge the efforts of people that have made the research possible.
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In this spirit, please find below suggested citations of work written by ABINIT developers,
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corresponding to implementations inside of ABINIT that you have used in the present run.
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Note also that it will be of great value to readers of publications presenting these results,
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to read papers enabling them to understand the theoretical formalism and details
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of the ABINIT implementation.
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For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
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-
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- [1] The Abinit project: Impact, environment and recent developments.
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- Computer Phys. Comm. 248, 107042 (2020).
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- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
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- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
|
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- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
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- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
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- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
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- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
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- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
|
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- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
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- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
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- Comment: the fifth generic paper describing the ABINIT project.
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- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
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- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
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- The licence allows the authors to put it on the Web.
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- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
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-
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- [2] Optimized norm-conserving Vanderbilt pseudopotentials.
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- D.R. Hamann, Phys. Rev. B 88, 085117 (2013).
|
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- Comment: Some pseudopotential generated using the ONCVPSP code were used.
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- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#hamann2013
|
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-
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- [3] ABINIT: Overview, and focus on selected capabilities
|
|
- J. Chem. Phys. 152, 124102 (2020).
|
|
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
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- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
|
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- G.Brunin, D.Caliste, M.Cote,
|
|
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
|
|
- A.Martin,
|
|
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
|
|
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
|
|
- Comment: a global overview of ABINIT, with focus on selected capabilities .
|
|
- Note that a version of this paper, that is not formatted for J. Chem. Phys
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
|
|
-
|
|
- [4] Recent developments in the ABINIT software package.
|
|
- Computer Phys. Comm. 205, 106 (2016).
|
|
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
|
|
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
|
|
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
|
|
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
|
|
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
|
|
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
|
|
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
|
|
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
|
|
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
|
|
- B.Xu, A.Zhou, J.W.Zwanziger.
|
|
- Comment: the fourth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
|
|
-
|
|
- And optionally:
|
|
-
|
|
- [5] ABINIT: First-principles approach of materials and nanosystem properties.
|
|
- Computer Phys. Comm. 180, 2582-2615 (2009).
|
|
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
|
|
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
|
|
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
|
|
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
|
|
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
|
|
- Comment: the third generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
|
|
-
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- Proc. 0 individual time (sec): cpu= 0.9 wall= 0.9
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================================================================================
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Calculation completed.
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.Delivered 2 WARNINGs and 4 COMMENTs to log file.
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+Overall time at end (sec) : cpu= 0.9 wall= 0.9
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