mirror of https://github.com/abinit/abinit.git
417 lines
20 KiB
Plaintext
417 lines
20 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 19h10 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v4_t93/t93.abi
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- output file -> t93.abo
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- root for input files -> t93i
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- root for output files -> t93o
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Symmetries : space group Pm m m (# 47); Bravais oP (primitive ortho.)
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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 = 6
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lnmax = 6 mgfft = 10 mpssoang = 3 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 1
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occopt = 7 xclevel = 1
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- mband = 6 mffmem = 1 mkmem = 2
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mpw = 28 nfft = 640 nkpt = 2
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================================================================================
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P This job should need less than 1.585 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.007 Mbytes ; DEN or POT disk file : 0.007 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 3.0000000000E+00 3.5000000000E+00 4.0000000000E+00 Bohr
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amu 4.00780000E+01
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densfor_pred 0
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ecut 3.00000000E+00 Hartree
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- fftalg 400
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istwfk 2 0
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ixc 7
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kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
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3.00000000E-01 3.00000000E-01 3.00000000E-01
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kptopt 0
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P mkmem 2
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natom 1
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nband 6
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nbdblock 2
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ngfft 8 8 10
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nkpt 2
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nline 8
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nblock_lobpcg 6
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nstep 25
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nsym 8
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ntime 5
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ntypat 1
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occ 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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occopt 7
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ortalg 1
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rprim 1.4000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 1.4000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.4000000000E+00
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spgroup 47
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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 -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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toldfe 1.00000000E-08 Hartree
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tsmear 2.00000000E-02 Hartree
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typat 1
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wfoptalg 4
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wtk 0.50000 0.50000
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znucl 20.00000
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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: 1, nkpt: 2, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 28, }
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cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
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electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 2.00000000E-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)= 4.2000000 0.0000000 0.0000000 G(1)= 0.2380952 0.0000000 0.0000000
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R(2)= 0.0000000 4.9000000 0.0000000 G(2)= 0.0000000 0.2040816 0.0000000
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R(3)= 0.0000000 0.0000000 5.6000000 G(3)= 0.0000000 0.0000000 0.1785714
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Unit cell volume ucvol= 1.1524800E+02 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= 8 8 10
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ecut(hartree)= 3.000 => boxcut(ratio)= 2.09396
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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/PseudosHGH_pwteter/20ca.2.hgh
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- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/20ca.2.hgh
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- Hartwigsen-Goedecker-Hutter psp for Ca, from PRB58, 3641 (1998)
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- 20.00000 2.00000 10605 znucl, zion, pspdat
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3 1 2 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
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rloc= 0.8000000
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cc1 = 0.0000000; cc2 = 0.0000000; cc3 = 0.0000000; cc4 = 0.0000000
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rrs = 0.6697370; h11s= 1.6450140; h22s= 1.5234910; h33s= 0.2959960
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rrp = 0.9464740; h11p= 0.5854790; h22p= 0.1263290; h33p= 0.0000000
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k11p= -0.0033620; k22p= 0.0127790; k33p= 0.0000000
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rrd = 0.5265500; h11d= -3.0323210; h22d= 0.0000000; h33d= 0.0000000
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k11d= 0.0008140; k22d= 0.0000000; k33d= 0.0000000
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- Local part computed in reciprocal space.
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pspatm : COMMENT -
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the projectors are not normalized,
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so that the KB energies are not consistent with
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definition in PRB44, 8503 (1991).
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However, this does not influence the results obtained hereafter.
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pspatm : epsatm= 8.04247719
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--- l ekb(1:nproj) -->
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0 0.285490 1.067209 2.336725
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1 0.647287 3.185734
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2 -0.482522
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pspatm: atomic psp has been read and splines computed
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1.60849544E+01 ecore*ucvol(ha*bohr**3)
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--------------------------------------------------------------------------------
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_setup2: Arith. and geom. avg. npw (full set) are 28.500 28.496
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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: 25, nline: 8, wfoptalg: 4, }
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tolerances: {toldfe: 1.00E-08, }
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...
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iter Etot(hartree) deltaE(h) residm vres2
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ETOT 1 -0.66012034228684 -6.601E-01 9.453E-09 4.647E-01
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ETOT 2 -0.66201350490847 -1.893E-03 3.021E-14 1.298E-02
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ETOT 3 -0.66205483882013 -4.133E-05 1.066E-09 1.155E-04
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ETOT 4 -0.66205522435141 -3.855E-07 3.953E-12 1.240E-06
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ETOT 5 -0.66205522742972 -3.078E-09 6.429E-16 1.927E-08
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ETOT 6 -0.66205522749293 -6.321E-11 5.475E-18 2.110E-10
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At SCF step 6, etot is converged :
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for the second time, diff in etot= 6.321E-11 < toldfe= 1.000E-08
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Cartesian components of stress tensor (hartree/bohr^3)
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sigma(1 1)= -4.45633717E-03 sigma(3 2)= 0.00000000E+00
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sigma(2 2)= -2.33296895E-03 sigma(3 1)= 0.00000000E+00
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sigma(3 3)= -1.07730375E-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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- [ 4.2000000, 0.0000000, 0.0000000, ]
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- [ 0.0000000, 4.9000000, 0.0000000, ]
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- [ 0.0000000, 0.0000000, 5.6000000, ]
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lattice_lengths: [ 4.20000, 4.90000, 5.60000, ]
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lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
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lattice_volume: 1.1524800E+02
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convergence: {deltae: -6.321E-11, res2: 2.110E-10, residm: 5.475E-18, diffor: null, }
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etotal : -6.62055227E-01
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entropy : 0.00000000E+00
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fermie : 2.80587364E-01
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cartesian_stress_tensor: # hartree/bohr^3
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- [ -4.45633717E-03, 0.00000000E+00, 0.00000000E+00, ]
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- [ 0.00000000E+00, -2.33296895E-03, 0.00000000E+00, ]
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- [ 0.00000000E+00, 0.00000000E+00, -1.07730375E-04, ]
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pressure_GPa: 6.7639E+01
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xred :
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- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ca]
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cartesian_forces: # hartree/bohr
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- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
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force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
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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 0.26568513
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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= 74.179E-20; max= 54.747E-19
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reduced coordinates (array xred) for 1 atoms
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0.000000000000 0.000000000000 0.000000000000
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rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
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1 0.000000000000 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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cartesian forces (hartree/bohr) at end:
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1 -0.00000000000000 -0.00000000000000 -0.00000000000000
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frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
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cartesian forces (eV/Angstrom) at end:
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1 -0.00000000000000 -0.00000000000000 -0.00000000000000
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frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
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length scales= 3.000000000000 3.500000000000 4.000000000000 bohr
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= 1.587531625770 1.852120230065 2.116708834360 angstroms
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prteigrs : about to open file t93o_EIG
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Fermi (or HOMO) energy (hartree) = 0.28059 Average Vxc (hartree)= -0.29187
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Eigenvalues (hartree) for nkpt= 2 k points:
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kpt# 1, nband= 6, wtk= 0.50000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
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0.00453 0.34948 0.46154 0.63794 0.80174 0.91297
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occupation numbers for kpt# 1
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2.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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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 : 4.19420994155563E-01
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hartree : 2.39524123262860E-02
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xc : -4.84860488323021E-01
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Ewald energy : -1.14105110477720E+00
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psp_core : 1.39568186748401E-01
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local_psp : 1.78428951163448E-01
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non_local_psp : 2.02485915884666E-01
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internal : -6.62055132821860E-01
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'-kT*entropy' : -9.46710689177219E-08
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total_energy : -6.62055227492928E-01
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total_energy_eV : -1.80154389318297E+01
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band_energy : 2.16716541900387E-01
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...
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Cartesian components of stress tensor (hartree/bohr^3)
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sigma(1 1)= -4.45633717E-03 sigma(3 2)= 0.00000000E+00
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sigma(2 2)= -2.33296895E-03 sigma(3 1)= 0.00000000E+00
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sigma(3 3)= -1.07730375E-04 sigma(2 1)= 0.00000000E+00
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-Cartesian components of stress tensor (GPa) [Pressure= 6.7639E+01 GPa]
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- sigma(1 1)= -1.31109944E+02 sigma(3 2)= 0.00000000E+00
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- sigma(2 2)= -6.86383048E+01 sigma(3 1)= 0.00000000E+00
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- sigma(3 3)= -3.16953652E+00 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 3.0000000000E+00 3.5000000000E+00 4.0000000000E+00 Bohr
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amu 4.00780000E+01
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densfor_pred 0
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ecut 3.00000000E+00 Hartree
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etotal -6.6205522749E-01
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fcart -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
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- fftalg 400
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istwfk 2 0
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ixc 7
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kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
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3.00000000E-01 3.00000000E-01 3.00000000E-01
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kptopt 0
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P mkmem 2
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natom 1
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nband 6
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nbdblock 2
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ngfft 8 8 10
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nkpt 2
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nline 8
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nblock_lobpcg 6
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nstep 25
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nsym 8
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ntime 5
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ntypat 1
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occ 2.000000 0.000001 0.000000 0.000000 0.000000 0.000000
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1.999999 0.000000 0.000000 0.000000 0.000000 0.000000
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occopt 7
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ortalg 1
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rprim 1.4000000000E+00 0.0000000000E+00 0.0000000000E+00
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0.0000000000E+00 1.4000000000E+00 0.0000000000E+00
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0.0000000000E+00 0.0000000000E+00 1.4000000000E+00
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spgroup 47
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strten -4.4563371741E-03 -2.3329689524E-03 -1.0773037477E-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 -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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toldfe 1.00000000E-08 Hartree
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tsmear 2.00000000E-02 Hartree
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typat 1
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wfoptalg 4
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wtk 0.50000 0.50000
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znucl 20.00000
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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] 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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- [3] 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.
|
|
- 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
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|
-
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- And optionally:
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-
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- [4] ABINIT: First-principles approach of materials and nanosystem properties.
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- Computer Phys. Comm. 180, 2582-2615 (2009).
|
|
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
|
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- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
|
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- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
|
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- 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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-
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- Proc. 0 individual time (sec): cpu= 0.2 wall= 0.2
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================================================================================
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Calculation completed.
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.Delivered 1 WARNINGs and 3 COMMENTs to log file.
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+Overall time at end (sec) : cpu= 0.2 wall= 0.2
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