mirror of https://github.com/abinit/abinit.git
760 lines
40 KiB
Plaintext
760 lines
40 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 19h17 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v9_t144/t144.abi
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- output file -> t144.abo
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- root for input files -> t144i
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- root for output files -> t144o
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- inpspheads : Reading pseudopotential header in XML form from
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- /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/P.xml
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- inpspheads : Reading pseudopotential header in XML form from
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- /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/Al.xml
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Symmetries : space group P1 (# 1); Bravais aP (primitive triclinic)
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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 = 17 lmnmax = 8
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lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001
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natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 2
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occopt = 1 xclevel = 2
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- mband = 4 mffmem = 1 mkmem = 32
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mpw = 150 nfft = 4096 nkpt = 32
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 24 nfftf = 13824
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================================================================================
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P This job should need less than 6.488 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.295 Mbytes ; DEN or POT disk file : 0.107 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 = 10
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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 1.0300896971E+01 1.0300896971E+01 1.0300896971E+01 Bohr
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amu 3.09737620E+01 2.69815390E+01
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berryopt -2
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ecut 5.00000000E+00 Hartree
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- fftalg 512
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ixc -101130
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kpt -2.50000000E-01 5.00000000E-01 0.00000000E+00
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5.00000000E-01 -2.50000000E-01 0.00000000E+00
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-2.50000000E-01 -2.50000000E-01 2.50000000E-01
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-2.50000000E-01 0.00000000E+00 0.00000000E+00
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5.00000000E-01 2.50000000E-01 0.00000000E+00
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-2.50000000E-01 2.50000000E-01 2.50000000E-01
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2.50000000E-01 5.00000000E-01 0.00000000E+00
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5.00000000E-01 5.00000000E-01 2.50000000E-01
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-2.50000000E-01 5.00000000E-01 5.00000000E-01
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0.00000000E+00 -2.50000000E-01 0.00000000E+00
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2.50000000E-01 -2.50000000E-01 2.50000000E-01
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5.00000000E-01 -2.50000000E-01 5.00000000E-01
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-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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5.00000000E-01 0.00000000E+00 2.50000000E-01
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-2.50000000E-01 0.00000000E+00 5.00000000E-01
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0.00000000E+00 2.50000000E-01 0.00000000E+00
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2.50000000E-01 2.50000000E-01 2.50000000E-01
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5.00000000E-01 2.50000000E-01 5.00000000E-01
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-2.50000000E-01 2.50000000E-01 -2.50000000E-01
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0.00000000E+00 5.00000000E-01 2.50000000E-01
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2.50000000E-01 5.00000000E-01 5.00000000E-01
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5.00000000E-01 5.00000000E-01 -2.50000000E-01
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0.00000000E+00 -2.50000000E-01 5.00000000E-01
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2.50000000E-01 -2.50000000E-01 -2.50000000E-01
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0.00000000E+00 0.00000000E+00 2.50000000E-01
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2.50000000E-01 0.00000000E+00 5.00000000E-01
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5.00000000E-01 0.00000000E+00 -2.50000000E-01
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0.00000000E+00 2.50000000E-01 5.00000000E-01
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2.50000000E-01 2.50000000E-01 -2.50000000E-01
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0.00000000E+00 5.00000000E-01 -2.50000000E-01
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0.00000000E+00 0.00000000E+00 -2.50000000E-01
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kptopt 3
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kptrlatt 2 -2 2 -2 2 2 -2 -2 2
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kptrlen 2.06017939E+01
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lambsig 0.00000000E+00 7.66760000E-04
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P mkmem 32
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natom 2
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nband 4
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ngfft 16 16 16
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ngfftdg 24 24 24
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nkpt 32
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nsym 1
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ntypat 2
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nucdipmom 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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occ 2.000000 2.000000 2.000000 2.000000
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optforces 0
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optstress 0
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orbmag 2
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pawcpxocc 2
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pawecutdg 1.00000000E+01 Hartree
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rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
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5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
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5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
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shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
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spgroup 1
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symmorphi 0
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tolwfr 1.00000000E-12
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typat 1 2
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usexcnhat 0
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useylm 1
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wtk 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
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0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
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0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
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0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
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0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
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0.03125 0.03125
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xangst 1.3627499763E+00 1.3627499763E+00 1.3627499763E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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xcart 2.5752242428E+00 2.5752242428E+00 2.5752242428E+00
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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xred 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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znucl 15.00000 13.00000
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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: 32, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 150, }
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cutoff_energies: {ecut: 5.0, pawecutdg: 10.0, }
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electrons: {nelect: 8.00000000E+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: 17, paral_kgb: 0, }
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...
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 0.0000000 5.1504485 5.1504485 G(1)= -0.0970789 0.0970789 0.0970789
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R(2)= 5.1504485 0.0000000 5.1504485 G(2)= 0.0970789 -0.0970789 0.0970789
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R(3)= 5.1504485 5.1504485 0.0000000 G(3)= 0.0970789 0.0970789 -0.0970789
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Unit cell volume ucvol= 2.7325313E+02 bohr^3
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Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
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Coarse grid specifications (used for wave-functions):
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getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
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ecut(hartree)= 5.000 => boxcut(ratio)= 2.18228
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Fine grid specifications (used for densities):
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getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
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ecut(hartree)= 10.000 => boxcut(ratio)= 2.31465
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getcut : COMMENT -
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Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
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is sufficient for exact treatment of convolution.
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Such a large boxcut is a waste : you could raise ecut
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e.g. ecut= 13.394057 Hartrees makes boxcut=2
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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_paw_pbe_std/P.xml
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- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/P.xml
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- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/P.xml
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Pseudopotential format is: paw10
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basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
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Spheres core radius: rc_sph= 1.90690075
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1 radial meshes are used:
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- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.40634E-03 BB= 0.60952E-02
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Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
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Radius for shape functions = 1.60765221
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mmax= 2001
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Radial grid used for partial waves is grid 1
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Radial grid used for projectors is grid 1
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Radial grid used for (t)core density is grid 1
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Radial grid used for Vloc is grid 1
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Radial grid used for pseudo valence density is grid 1
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Mesh size for Vloc has been set to 1773 to avoid numerical noise.
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Compensation charge density is not taken into account in XC energy/potential
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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_paw_pbe_std/Al.xml
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- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/Al.xml
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- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/Al.xml
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Pseudopotential format is: paw10
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basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
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Spheres core radius: rc_sph= 1.90363307
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1 radial meshes are used:
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- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.46377E-03 BB= 0.60291E-02
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Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
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Radius for shape functions = 1.60786206
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mmax= 2001
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Radial grid used for partial waves is grid 1
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Radial grid used for projectors is grid 1
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Radial grid used for (t)core density is grid 1
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Radial grid used for Vloc is grid 1
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Radial grid used for pseudo valence density is grid 1
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Mesh size for Vloc has been set to 1771 to avoid numerical noise.
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Compensation charge density is not taken into account in XC energy/potential
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pspatm: atomic psp has been read and splines computed
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-2.65993774E+01 ecore*ucvol(ha*bohr**3)
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--------------------------------------------------------------------------------
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_setup2: Arith. and geom. avg. npw (full set) are 146.250 146.234
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initberry: for direction 1, nkstr = 2, nstr = 16
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initberry: for direction 2, nkstr = 2, nstr = 16
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initberry: for direction 3, nkstr = 2, nstr = 16
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================================================================================
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--- !BeginCycle
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iteration_state: {dtset: 1, }
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solver: {iscf: 17, nstep: 30, nline: 4, wfoptalg: 10, }
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tolerances: {tolwfr: 1.00E-12, }
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...
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iter Etot(hartree) deltaE(h) residm nres2
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ETOT 1 -8.7885319693499 -8.789E+00 4.023E-02 7.059E-01
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ETOT 2 -8.7995960387580 -1.106E-02 9.674E-05 1.122E-01
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ETOT 3 -8.7986861215516 9.099E-04 6.266E-06 5.261E-03
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ETOT 4 -8.7988042827627 -1.182E-04 6.952E-08 5.273E-04
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ETOT 5 -8.7988412446678 -3.696E-05 1.626E-08 3.924E-05
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ETOT 6 -8.7988453665837 -4.122E-06 8.878E-10 1.900E-06
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ETOT 7 -8.7988455572349 -1.907E-07 4.092E-10 3.893E-08
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ETOT 8 -8.7988455588942 -1.659E-09 2.516E-11 8.188E-09
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ETOT 9 -8.7988455595749 -6.807E-10 4.243E-12 1.339E-09
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ETOT 10 -8.7988455596844 -1.094E-10 9.596E-13 2.347E-10
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At SCF step 10 max residual= 9.60E-13 < tolwfr= 1.00E-12 =>converged.
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Computing the polarization (Berry phase) for reciprocal vector:
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0.50000 0.00000 0.00000 (in reduced coordinates)
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-0.04854 0.04854 0.04854 (in cartesian coordinates - atomic units)
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Number of strings: 16
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Number of k points in string: 2
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Computing the ddk (Berry phase) for reciprocal vector:
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0.50000 0.00000 0.00000 (in reduced coordinates)
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-0.04854 0.04854 0.04854 (in cartesian coordinates - atomic units)
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Mean square residual over all n,k,spin= 00.000E+00; max= 00.000E+00
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Computing the polarization (Berry phase) for reciprocal vector:
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0.00000 0.50000 0.00000 (in reduced coordinates)
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0.04854 -0.04854 0.04854 (in cartesian coordinates - atomic units)
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Number of strings: 16
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Number of k points in string: 2
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Computing the ddk (Berry phase) for reciprocal vector:
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0.00000 0.50000 0.00000 (in reduced coordinates)
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0.04854 -0.04854 0.04854 (in cartesian coordinates - atomic units)
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Mean square residual over all n,k,spin= 00.000E+00; max= 00.000E+00
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Computing the polarization (Berry phase) for reciprocal vector:
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0.00000 0.00000 0.50000 (in reduced coordinates)
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0.04854 0.04854 -0.04854 (in cartesian coordinates - atomic units)
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Number of strings: 16
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Number of k points in string: 2
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Computing the ddk (Berry phase) for reciprocal vector:
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0.00000 0.00000 0.50000 (in reduced coordinates)
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0.04854 0.04854 -0.04854 (in cartesian coordinates - atomic units)
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Mean square residual over all n,k,spin= 00.000E+00; max= 00.000E+00
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Polarization in cartesian coordinates (a.u.):
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(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
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Electronic berry phase: 0.000000000E+00 0.000000000E+00 0.000000000E+00
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...includes PAW on-site term: 0.133892248E-09 0.766691460E-11 -0.248775462E-09
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Ionic: 0.000000000E+00 0.000000000E+00 0.000000000E+00
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Total: 0.000000000E+00 0.000000000E+00 0.000000000E+00
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Polarization in cartesian coordinates (C/m^2):
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(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
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Electronic berry phase: 0.000000000E+00 0.000000000E+00 0.000000000E+00
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...includes PAW on-site term: 0.766061306E-08 0.438660690E-09 -0.142336287E-07
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Ionic: 0.000000000E+00 0.000000000E+00 0.000000000E+00
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Total: 0.000000000E+00 0.000000000E+00 0.000000000E+00
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====================================================
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Orbital magnetic moment computed with DFPT derivative wavefunctions
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Orbital magnetic moment, Cartesian directions :
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-4.89978338E-04 2.48123601E-09 -1.98965274E-09
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Chern vector, Cartesian directions :
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-4.78233901E-06 -1.19126214E-11 -1.73987109E-11
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Orbital magnetic moment, term-by-term breakdown :
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rho(1) CC : 1.08026786E-04 1.81889418E-09 -2.41731210E-09
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rho(1) VV1 : -4.45430181E-06 -5.71585790E-12 -2.18198996E-12
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rho(1) VV2 : -1.25905366E-09 5.60876987E-13 -2.91516655E-13
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rho(0) NL : 1.79310919E-04 7.10672775E-10 3.36240743E-10
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<L_R> terms : -3.66854891E-06 -4.32894210E-11 9.38298603E-11
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<A0.An> terms : -2.43193299E-06 1.13450779E-13 6.22618180E-14
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Lamb terms : -7.66760000E-04 0.00000000E+00 0.00000000E+00
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Chern vector, term-by-term breakdown :
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Ch CC : -4.85687975E-06 -1.17926901E-11 -1.71181722E-11
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Ch vv1 : 7.45407367E-08 -1.19931331E-13 -2.80538713E-13
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Ch vv2 : 2.11758237E-22 1.41498170E-23 1.16344993E-23
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Term-by-term breakdowns for each band :
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band 1 of 4
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Orbital magnetic moment : 4.17466808E-05 2.84930758E-10 -8.66280339E-10
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rho(1) CC : 1.61259055E-05 -8.37920831E-11 -1.96438584E-10
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rho(1) VV1 : -2.05297494E-06 4.64186811E-12 -2.05796568E-12
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rho(1) VV2 : -1.84339587E-08 6.26489529E-15 -4.15139422E-13
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rho(0) NL : 2.81125353E-05 3.63016388E-10 -6.66462031E-10
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<L_R> terms : -1.15880443E-07 9.39648392E-13 -9.18889346E-13
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<A0.An> terms : -3.04470667E-07 1.18671740E-13 1.22706889E-14
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Chern vector : 1.49204171E-07 -2.50867334E-12 -6.58358380E-12
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Ch CC : 1.27954035E-07 -2.46544176E-12 -6.61006213E-12
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Ch VV1 : 2.10766638E-08 -4.47296386E-14 2.23648193E-14
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Ch VV2 : 1.73471703E-10 1.49806141E-15 4.11350876E-15
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band 2 of 4
|
|
Orbital magnetic moment : -8.07814452E-07 4.95735410E-10 -4.39610441E-10
|
|
rho(1) CC : -8.39294807E-05 5.69200897E-10 -5.71750733E-10
|
|
rho(1) VV1 : -1.24126954E-06 -9.32849412E-12 2.16003398E-12
|
|
rho(1) VV2 : 2.45742707E-08 5.41308009E-13 2.28504766E-13
|
|
rho(0) NL : 8.31806901E-05 -3.91487847E-11 8.95333375E-11
|
|
<L_R> terms : 1.83275751E-06 -2.55516826E-11 4.02214567E-11
|
|
<A0.An> terms : -6.75086060E-07 2.21658551E-14 -3.04032880E-15
|
|
|
|
|
|
Chern vector : -4.15764635E-06 2.56218573E-11 6.87956985E-12
|
|
Ch CC : -4.18203044E-06 2.54064348E-11 6.95993166E-12
|
|
Ch VV1 : 2.49874298E-08 2.28121158E-13 -7.60403865E-14
|
|
Ch VV2 : -6.03338478E-10 -1.26986575E-14 -4.32141707E-15
|
|
|
|
|
|
band 3 of 4
|
|
Orbital magnetic moment : 7.71916987E-02 -9.69500565E-08 -6.22314629E-08
|
|
rho(1) CC : 5.44489129E-02 -8.05425283E-08 -4.28804615E-08
|
|
rho(1) VV1 : -1.24453897E-06 1.52598777E-10 2.69741690E-11
|
|
rho(1) VV2 : -2.57396675E-09 1.99793311E-12 2.82706332E-13
|
|
rho(0) NL : 2.76197633E-02 -2.07719688E-08 -2.28879874E-08
|
|
<L_R> terms : -4.87503692E-03 4.15559349E-09 3.50019533E-09
|
|
<A0.An> terms : -6.93368966E-07 5.42504464E-11 9.53374409E-12
|
|
|
|
|
|
Chern vector : 1.64918332E-03 -4.97315661E-10 -9.80726315E-10
|
|
Ch CC : 1.59979046E-03 -4.91498215E-10 -9.30134942E-10
|
|
Ch VV1 : 4.87615402E-05 -5.34966477E-12 -5.02403300E-11
|
|
Ch VV2 : 6.31320178E-07 -4.67781429E-13 -3.51042969E-13
|
|
|
|
|
|
band 4 of 4
|
|
Orbital magnetic moment : -7.69558560E-02 9.86506263E-08 6.15477010E-08
|
|
rho(1) CC : -5.42730825E-02 8.18760137E-08 4.12313387E-08
|
|
rho(1) VV1 : 8.44816466E-08 -1.53628009E-10 -2.92582273E-11
|
|
rho(1) VV2 : -4.82539892E-09 -1.98462903E-12 -3.87588331E-13
|
|
rho(0) NL : -2.75517456E-02 2.11587740E-08 2.38011569E-08
|
|
<L_R> terms : 4.86965149E-03 -4.17427088E-09 -3.44566803E-09
|
|
<A0.An> terms : -7.59007302E-07 -5.42778332E-11 -9.48071263E-12
|
|
|
|
|
|
Chern vector : -1.64995721E-03 4.62289856E-10 9.63031618E-10
|
|
Ch CC : -1.60059326E-03 4.56764532E-10 9.12666900E-10
|
|
Ch VV1 : -4.87330636E-05 5.04634192E-12 5.00134669E-11
|
|
Ch VV2 : -6.30890311E-07 4.78982025E-13 3.51250878E-13
|
|
|
|
====================================================
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 0.0000000, 5.1504485, 5.1504485, ]
|
|
- [ 5.1504485, 0.0000000, 5.1504485, ]
|
|
- [ 5.1504485, 5.1504485, 0.0000000, ]
|
|
lattice_lengths: [ 7.28383, 7.28383, 7.28383, ]
|
|
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 2.7325313E+02
|
|
convergence: {deltae: -1.094E-10, res2: 2.347E-10, residm: 9.596E-13, diffor: 0.000E+00, }
|
|
etotal : -8.79884556E+00
|
|
entropy : 0.00000000E+00
|
|
fermie : 1.86474261E-01
|
|
cartesian_stress_tensor: null
|
|
pressure_GPa: null
|
|
xred :
|
|
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, P]
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
|
|
cartesian_forces: null
|
|
force_length_stats: {min: null, max: null, mean: null, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 1.90690 2.59107463
|
|
2 1.90363 0.77743570
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = -0.546065106180542
|
|
Compensation charge over fine fft grid = -0.545952936471803
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1
|
|
=== REAL PART:
|
|
1.37418 0.02590 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000
|
|
0.02590 28.09307 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
0.00000 -0.00000 0.26947 0.00000 0.00000 0.00972 0.00000 0.00000
|
|
0.00000 -0.00000 0.00000 0.26947 0.00000 0.00000 0.00972 0.00000
|
|
-0.00000 0.00000 0.00000 0.00000 0.26947 0.00000 0.00000 0.00972
|
|
-0.00000 0.00000 0.00972 0.00000 0.00000 17.75511 0.00000 0.00000
|
|
-0.00000 0.00000 0.00000 0.00972 0.00000 0.00000 17.75511 0.00000
|
|
0.00000 -0.00000 0.00000 0.00000 0.00972 0.00000 0.00000 17.75511
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
Atom # 2
|
|
=== REAL PART:
|
|
0.32752 -0.04467 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000
|
|
-0.04467 39.58583 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
0.00000 -0.00000 0.07334 -0.00000 0.00000 -0.13862 0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 0.07334 0.00000 0.00000 -0.13862 -0.00000
|
|
-0.00000 0.00000 0.00000 0.00000 0.07334 -0.00000 -0.00000 -0.13862
|
|
-0.00000 0.00000 -0.13862 0.00000 -0.00000 23.84380 -0.00000 0.00000
|
|
-0.00000 0.00000 0.00000 -0.13862 -0.00000 -0.00000 23.84380 0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.13862 0.00000 0.00000 23.84380
|
|
=== IMAGINARY PART:
|
|
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 0.00007 -0.00000 -0.00000 -0.00106 -0.00000
|
|
0.00000 0.00000 -0.00007 -0.00000 -0.00000 0.00106 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 -0.00106 0.00000 -0.00000 0.01610 -0.00000
|
|
0.00000 0.00000 0.00106 0.00000 0.00000 -0.01610 -0.00000 -0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1
|
|
=== REAL PART:
|
|
1.66554 0.00546 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000
|
|
0.00546 0.00003 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000
|
|
-0.00000 0.00000 1.15687 0.00000 -0.00000 0.00644 -0.00000 0.00000
|
|
0.00000 -0.00000 0.00000 1.15687 -0.00000 -0.00000 0.00644 -0.00000
|
|
-0.00000 0.00000 -0.00000 -0.00000 1.15687 0.00000 -0.00000 0.00644
|
|
-0.00000 0.00000 0.00644 -0.00000 0.00000 0.00004 -0.00000 0.00000
|
|
-0.00000 -0.00000 -0.00000 0.00644 -0.00000 -0.00000 0.00004 0.00000
|
|
0.00000 0.00000 0.00000 -0.00000 0.00644 0.00000 0.00000 0.00004
|
|
=== IMAGINARY PART:
|
|
0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000
|
|
0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000
|
|
-0.00000 0.00000 0.00000 0.00003 -0.00000 -0.00000 0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00003 0.00000 0.00000 -0.00000 0.00000 -0.00000
|
|
-0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000
|
|
-0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000
|
|
0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
-0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000
|
|
Atom # 2
|
|
=== REAL PART:
|
|
1.19626 -0.00129 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000
|
|
-0.00129 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 -0.00000 0.85318 -0.00000 0.00000 -0.00071 0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 0.85318 0.00000 0.00000 -0.00071 0.00000
|
|
-0.00000 0.00000 0.00000 0.00000 0.85318 -0.00000 0.00000 -0.00071
|
|
0.00000 0.00000 -0.00071 0.00000 -0.00000 0.00000 -0.00000 0.00000
|
|
-0.00000 0.00000 0.00000 -0.00071 0.00000 -0.00000 0.00000 0.00000
|
|
0.00000 0.00000 -0.00000 0.00000 -0.00071 0.00000 0.00000 0.00000
|
|
=== IMAGINARY PART:
|
|
0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000
|
|
-0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000
|
|
-0.00000 -0.00000 0.00000 0.00146 0.00000 0.00000 0.00001 0.00000
|
|
0.00000 0.00000 -0.00146 0.00000 -0.00000 -0.00001 -0.00000 -0.00000
|
|
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000
|
|
0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000
|
|
-0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000
|
|
0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 31.688E-14; max= 95.961E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
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
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 1.36274997628497 1.36274997628497 1.36274997628497
|
|
2 0.00000000000000 0.00000000000000 0.00000000000000
|
|
length scales= 10.300896971100 10.300896971100 10.300896971100 bohr
|
|
= 5.450999905140 5.450999905140 5.450999905140 angstroms
|
|
prteigrs : about to open file t144o_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.18647 Average Vxc (hartree)= -0.33357
|
|
Eigenvalues (hartree) for nkpt= 32 k points:
|
|
kpt# 1, nband= 4, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
|
|
-0.15248 0.02060 0.10379 0.14530
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 3.59033492439928E+00
|
|
hartree : 9.18229833686422E-01
|
|
xc : -3.11568096718600E+00
|
|
Ewald energy : -8.73435537339883E+00
|
|
psp_core : -9.73433600340962E-02
|
|
local_psp : -3.09233765783947E+00
|
|
spherical_terms : 1.73230161041478E+00
|
|
nucl. magn. dipoles : -9.84949923636878E-09
|
|
total_energy : -8.79885099980741E+00
|
|
total_energy_eV : -2.39428912082704E+02
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 1, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : 3.04637485192991E-01
|
|
Ewald energy : -8.73435537339883E+00
|
|
psp_core : -9.73433600340962E-02
|
|
xc_dc : -3.52446234316341E-01
|
|
spherical_terms : 8.06619228719152E-02
|
|
total_energy_dc : -8.79884555968436E+00
|
|
total_energy_dc_eV : -2.39428764049428E+02
|
|
...
|
|
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 1.0300896971E+01 1.0300896971E+01 1.0300896971E+01 Bohr
|
|
amu 3.09737620E+01 2.69815390E+01
|
|
berryopt -2
|
|
ecut 5.00000000E+00 Hartree
|
|
etotal -8.7988455597E+00
|
|
fcart 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
|
|
9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
|
|
- fftalg 512
|
|
ixc -101130
|
|
kpt -2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 -2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
-2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
0.00000000E+00 -2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 -2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 2.50000000E-01
|
|
-2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
0.00000000E+00 2.50000000E-01 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
5.00000000E-01 2.50000000E-01 5.00000000E-01
|
|
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 2.50000000E-01
|
|
2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
5.00000000E-01 5.00000000E-01 -2.50000000E-01
|
|
0.00000000E+00 -2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 2.50000000E-01
|
|
2.50000000E-01 0.00000000E+00 5.00000000E-01
|
|
5.00000000E-01 0.00000000E+00 -2.50000000E-01
|
|
0.00000000E+00 2.50000000E-01 5.00000000E-01
|
|
2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
0.00000000E+00 5.00000000E-01 -2.50000000E-01
|
|
0.00000000E+00 0.00000000E+00 -2.50000000E-01
|
|
kptopt 3
|
|
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
|
|
kptrlen 2.06017939E+01
|
|
lambsig 0.00000000E+00 7.66760000E-04
|
|
P mkmem 32
|
|
natom 2
|
|
nband 4
|
|
ngfft 16 16 16
|
|
ngfftdg 24 24 24
|
|
nkpt 32
|
|
nsym 1
|
|
ntypat 2
|
|
nucdipmom 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
occ 2.000000 2.000000 2.000000 2.000000
|
|
optforces 0
|
|
optstress 0
|
|
orbmag 2
|
|
pawcpxocc 2
|
|
pawecutdg 1.00000000E+01 Hartree
|
|
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
|
|
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
spgroup 1
|
|
strten 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
|
|
9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
|
|
symmorphi 0
|
|
tolwfr 1.00000000E-12
|
|
typat 1 2
|
|
usexcnhat 0
|
|
useylm 1
|
|
wtk 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
|
|
0.03125 0.03125
|
|
xangst 1.3627499763E+00 1.3627499763E+00 1.3627499763E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
xcart 2.5752242428E+00 2.5752242428E+00 2.5752242428E+00
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
xred 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
znucl 15.00000 13.00000
|
|
|
|
================================================================================
|
|
|
|
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.
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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] Orbital magnetism and chemical shielding in the projector augmented-wave formalism.
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- J.W. Zwanziger, M. Torrent, and X. Gonze Phys. Rev. B 107, 165157 (2023).
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- Comment: to be cited in case the computation of orbital magnetism is used, i.e. orbmag>0.
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- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#zwanziger2023
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-
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- [2] Implementation of the Projector Augmented-Wave Method in the ABINIT code.
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- M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008).
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- Comment: PAW calculations. Strong suggestion to cite this paper.
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- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008
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-
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- [3] Libxc: A library of exchange and correlation functionals for density functional theory.
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- M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012).
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- Comment: to be cited when LibXC is used (negative value of ixc)
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- Strong suggestion to cite this paper.
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- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012
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-
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- [4] 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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- [5] ABINIT: Overview, and focus on selected capabilities
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- J. Chem. Phys. 152, 124102 (2020).
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- 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,
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- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
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- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
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- A.Martin,
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- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
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- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
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- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
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- Comment: a global overview of ABINIT, with focus on selected capabilities .
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- Note that a version of this paper, that is not formatted for J. Chem. Phys
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- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.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/#romero2020
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-
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- [6] Recent developments in the ABINIT software package.
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- Computer Phys. Comm. 205, 106 (2016).
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- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
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- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
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- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
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- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
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- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
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- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
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- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
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- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
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- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
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- B.Xu, A.Zhou, J.W.Zwanziger.
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- Comment: the fourth 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/ABINIT16.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/#gonze2016
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-
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- Proc. 0 individual time (sec): cpu= 3.0 wall= 3.1
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================================================================================
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Calculation completed.
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.Delivered 10 WARNINGs and 7 COMMENTs to log file.
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+Overall time at end (sec) : cpu= 3.0 wall= 3.1
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