mirror of https://github.com/abinit/abinit.git
588 lines
32 KiB
Plaintext
588 lines
32 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/v5_t76/t76.abi
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- output file -> t76.abo
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- root for input files -> t76i
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- root for output files -> t76o
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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 = 7 lmnmax = 1
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lnmax = 1 mgfft = 12 mpssoang = 1 mqgrid = 3001
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natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1
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occopt = 3 xclevel = 1
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- mband = 20 mffmem = 1 mkmem = 1
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mpw = 179 nfft = 1728 nkpt = 1
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================================================================================
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P This job should need less than 1.685 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.057 Mbytes ; DEN or POT disk file : 0.015 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 7.1287592924E+00 7.1287592924E+00 7.1287592924E+00 Bohr
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amu 4.00260200E+00
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boxcutmin 1.00000000E+00
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chkprim 0
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densfor_pred 0
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ecut 5.00000000E+00 Hartree
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enunit 2
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- fftalg 512
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istwfk 1
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kptopt 0
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mdtemp 1.00000000E+06 1.00000000E+06
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P mkmem 1
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natom 1
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nband 20
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ngfft 12 12 12
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nkpt 1
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nline 5
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nstep 20
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nsym 1
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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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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000
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occopt 3
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prtwf 0
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recnpath 100
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recnrec 50
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recptrott 10
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rectesteg 1
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rectolden 1.00000000E-02
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spgroup 1
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tfkinfunc 2
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timopt -1
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toldfe 1.00000000E-20 Hartree
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tsmear 3.16682970E+00 Hartree
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typat 1
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useylm 1
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znucl 2.00000
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================================================================================
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chkinp: Checking input parameters for consistency.
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=== RECURSION METHOD ===========================================================
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fine grid = 12 12 12
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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: 1, mband: 20, nsppol: 1, nspinor: 1, nspden: 1, mpw: 179, }
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cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, }
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electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 3.16682970E+00, }
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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: new Teter (4/93) with spin-polarized option - ixc=1
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Citation for XC functional:
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S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 7.1287593 0.0000000 0.0000000 G(1)= 0.1402769 0.0000000 0.0000000
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R(2)= 0.0000000 7.1287593 0.0000000 G(2)= 0.0000000 0.1402769 0.0000000
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R(3)= 0.0000000 0.0000000 7.1287593 G(3)= 0.0000000 0.0000000 0.1402769
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Unit cell volume ucvol= 3.6227791E+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= 12 12 12
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ecut(hartree)= 5.000 => boxcut(ratio)= 1.67231
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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/2he.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/2he.2.hgh
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- Hartwigsen-Goedecker-Hutter psp for He, from PRB58, 3641 (1998)
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- 2.00000 2.00000 10605 znucl, zion, pspdat
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3 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
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rloc= 0.2000000
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cc1 = -9.1120230; cc2 = 1.6983680; cc3 = 0.0000000; cc4 = 0.0000000
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rrs = 0.0000000; h11s= 0.0000000; h22s= 0.0000000; h33s= 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= -0.00346443
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--- l ekb(1:nproj) -->
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pspatm: atomic psp has been read and splines computed
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-6.92886979E-03 ecore*ucvol(ha*bohr**3)
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--------------------------------------------------------------------------------
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_setup2: Arith. and geom. avg. npw (full set) are 0.000 0.000
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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: 20, nline: 5, wfoptalg: 0, }
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tolerances: {toldfe: 1.00E-20, }
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...
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iter Etot(hartree) deltaE(h) residm vres2
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ETOT 1 -1.1253816842801 -1.125E+00 0.000E+00 4.360E+01
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ETOT 2 -1.1253816842801 -8.882E-15 0.000E+00 9.355E+00
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ETOT 3 -69.526609216780 -6.840E+01 0.000E+00 1.066E+00
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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 : -8.22008933288075E+00
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hartree : 7.28267393275394E-30
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xc : -3.29348171334557E-01
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Ewald energy : -7.96014387104204E-01
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psp_core : -1.91258412976676E-05
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local_psp : -1.27854339225783E-15
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non_local_psp : 0.00000000000000E+00
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internal : -9.34547101716081E+00
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'-kT*entropy' : -6.01811381996195E+01
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total_energy : -6.95266092167803E+01
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total_energy_eV : -1.89191525188202E+03
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band_energy : -8.64802653515588E+00
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...
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Cartesian components of stress tensor (hartree/bohr^3)
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sigma(1 1)= 1.61312785E-02 sigma(3 2)= 0.00000000E+00
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sigma(2 2)= 1.61312785E-02 sigma(3 1)= 0.00000000E+00
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sigma(3 3)= 1.61312785E-02 sigma(2 1)= 0.00000000E+00
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scprqt: WARNING -
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nstep= 20 was not enough SCF cycles to converge;
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maximum energy difference= 6.840E+01 exceeds toldfe= 1.000E-20
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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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- [ 7.1287593, 0.0000000, 0.0000000, ]
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- [ 0.0000000, 7.1287593, 0.0000000, ]
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- [ 0.0000000, 0.0000000, 7.1287593, ]
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lattice_lengths: [ 7.12876, 7.12876, 7.12876, ]
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lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
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lattice_volume: 3.6227791E+02
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convergence: {deltae: -6.840E+01, res2: 1.066E+00, residm: 0.000E+00, diffor: null, }
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etotal : -6.95266092E+01
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entropy : 0.00000000E+00
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fermie : -2.36006740E+01
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cartesian_stress_tensor: # hartree/bohr^3
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- [ 1.61312785E-02, 0.00000000E+00, 0.00000000E+00, ]
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- [ 0.00000000E+00, 1.61312785E-02, 0.00000000E+00, ]
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- [ 0.00000000E+00, 0.00000000E+00, 1.61312785E-02, ]
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pressure_GPa: -4.7460E+02
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xred :
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- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
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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 0.19791667
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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= 00.000E+00; max= 00.000E+00
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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= 5.1151E-15; max dE/dt= 8.5442E-15; 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= 7.128759292410 7.128759292410 7.128759292410 bohr
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= 3.772376943068 3.772376943068 3.772376943068 angstroms
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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 : -8.22008933288075E+00
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hartree : 7.28267393275394E-30
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xc : -3.29348171334557E-01
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Ewald energy : -7.96014387104204E-01
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psp_core : -1.91258412976676E-05
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local_psp : -1.27854339225783E-15
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non_local_psp : 0.00000000000000E+00
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internal : -9.34547101716081E+00
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'-kT*entropy' : -6.01811381996195E+01
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total_energy : -6.95266092167803E+01
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total_energy_eV : -1.89191525188202E+03
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band_energy : -8.64802653515588E+00
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...
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Cartesian components of stress tensor (hartree/bohr^3)
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sigma(1 1)= 1.61312785E-02 sigma(3 2)= 0.00000000E+00
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sigma(2 2)= 1.61312785E-02 sigma(3 1)= 0.00000000E+00
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sigma(3 3)= 1.61312785E-02 sigma(2 1)= 0.00000000E+00
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-Cartesian components of stress tensor (GPa) [Pressure= -4.7460E+02 GPa]
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- sigma(1 1)= 4.74598519E+02 sigma(3 2)= 0.00000000E+00
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- sigma(2 2)= 4.74598519E+02 sigma(3 1)= 0.00000000E+00
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- sigma(3 3)= 4.74598519E+02 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 7.1287592924E+00 7.1287592924E+00 7.1287592924E+00 Bohr
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amu 4.00260200E+00
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boxcutmin 1.00000000E+00
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chkprim 0
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densfor_pred 0
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ecut 5.00000000E+00 Hartree
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enunit 2
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etotal -6.9526609217E+01
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fcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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- fftalg 512
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istwfk 1
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kptopt 0
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mdtemp 1.00000000E+06 1.00000000E+06
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P mkmem 1
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natom 1
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nband 20
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ngfft 12 12 12
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nkpt 1
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nline 5
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nstep 20
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nsym 1
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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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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000
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occopt 3
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prtwf 0
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recnpath 100
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recnrec 50
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recptrott 10
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rectesteg 1
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rectolden 1.00000000E-02
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spgroup 1
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strten 1.6131278502E-02 1.6131278502E-02 1.6131278502E-02
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0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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tfkinfunc 2
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timopt -1
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toldfe 1.00000000E-20 Hartree
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tsmear 3.16682970E+00 Hartree
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typat 1
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useylm 1
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znucl 2.00000
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================================================================================
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The spacegroup number, the magnetic point group, and/or the number of symmetries
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have changed between the initial recognition based on the input file
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and a postprocessing based on the final acell, rprim, and xred.
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More details in the log file.
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Test the timer :
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a combined call timab(*,1,tsec) + timab(*,2,tsec) is
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- CPU time = 1.3501E-06 sec, Wall time = 1.3502E-06 sec
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- Total cpu time (s,m,h): 1.5 0.03 0.000
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- Total wall clock time (s,m,h): 1.5 0.03 0.000
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-
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- For major independent code sections, cpu and wall times (sec),
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- as well as % of the time and number of calls for node 0
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-
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-<BEGIN_TIMER mpi_nprocs = 1, omp_nthreads = 1, mpi_rank = 0>
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- cpu_time = 1.5, wall_time = 1.5
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-
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- routine cpu % wall % number of calls Gflops Speedup Efficacity
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- (-1=no count)
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- fourdp 0.582 38.7 0.586 38.8 41486 -1.00 0.99 0.99
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- timing timab 0.117 7.8 0.117 7.7 12 -1.00 1.00 1.00
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- get_dtsets_pspheads 0.031 2.0 0.031 2.0 1 -1.00 1.00 1.00
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- ewald 0.023 1.5 0.023 1.5 1 -1.00 1.00 1.00
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- stress 0.019 1.3 0.019 1.3 1 -1.00 1.00 1.00
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- ewald2 (+vdw_dftd) 0.019 1.3 0.019 1.3 1 -1.00 1.00 1.00
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- abinit(chkinp,chkvars) 0.017 1.2 0.017 1.1 1 -1.00 1.00 1.00
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- abinit(outvars) 0.014 0.9 0.014 0.9 1 -1.00 1.00 1.00
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- abinit(after driver) 0.013 0.9 0.013 0.9 1 -1.00 1.00 1.00
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- abinit(init,iofn1,herald) 0.008 0.5 0.008 0.6 1 -1.00 0.90 0.90
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- xc:pot/=fourdp 0.000 0.0 0.000 0.0 4 -1.00 1.00 1.00
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- pspini 0.000 0.0 0.000 0.0 1 -1.00 1.00 1.00
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- scfcv-scprqt 0.000 0.0 0.000 0.0 3 -1.00 0.99 0.99
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- forces 0.000 0.0 0.000 0.0 1 -1.00 1.01 1.01
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- kpgsph 0.000 0.0 0.000 0.0 1 -1.00 1.17 1.17
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- others (145) 0.000 0.0 0.000 0.0 -1 -1.00 0.00 0.00
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-<END_TIMER>
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-
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- subtotal 0.844 56.1 0.849 56.2 0.99 0.99
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- For major independent code sections, cpu and wall times (sec),
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- as well as % of the total time and number of calls
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-<BEGIN_TIMER mpi_nprocs = 1, omp_nthreads = 1, mpi_rank = world>
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- cpu_time = 1.5, wall_time = 1.5
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-
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- routine cpu % wall % number of calls Gflops Speedup Efficacity
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- (-1=no count)
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- fourdp 0.582 38.7 0.586 38.8 41486 -1.00 0.99 0.99
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- timing timab 0.117 7.8 0.117 7.7 12 -1.00 1.00 1.00
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- get_dtsets_pspheads 0.031 2.0 0.031 2.0 1 -1.00 1.00 1.00
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- ewald 0.023 1.5 0.023 1.5 1 -1.00 1.00 1.00
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- stress 0.019 1.3 0.019 1.3 1 -1.00 1.00 1.00
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- ewald2 (+vdw_dftd) 0.019 1.3 0.019 1.3 1 -1.00 1.00 1.00
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- abinit(chkinp,chkvars) 0.017 1.2 0.017 1.1 1 -1.00 1.00 1.00
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- abinit(outvars) 0.014 0.9 0.014 0.9 1 -1.00 1.00 1.00
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- abinit(after driver) 0.013 0.9 0.013 0.9 1 -1.00 1.00 1.00
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- abinit(init,iofn1,herald) 0.008 0.5 0.008 0.6 1 -1.00 0.90 0.90
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- xc:pot/=fourdp 0.000 0.0 0.000 0.0 4 -1.00 1.00 1.00
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- pspini 0.000 0.0 0.000 0.0 1 -1.00 1.00 1.00
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- scfcv-scprqt 0.000 0.0 0.000 0.0 3 -1.00 0.99 0.99
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- forces 0.000 0.0 0.000 0.0 1 -1.00 1.01 1.01
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- kpgsph 0.000 0.0 0.000 0.0 1 -1.00 1.17 1.17
|
|
- others (145) 0.000 0.0 0.000 0.0 -1 -1.00 0.00 0.00
|
|
-<END_TIMER>
|
|
|
|
- subtotal 0.844 56.1 0.849 56.2 0.99 0.99
|
|
|
|
Partitioning of abinit
|
|
- abinit 1.506 100.0 1.510 100.0 1 1.00 1.00
|
|
|
|
- abinit(init,iofn1,herald) 0.008 0.5 0.008 0.6 1 0.90 0.90
|
|
- get_dtsets_pspheads 0.031 2.0 0.031 2.0 1 1.00 1.00
|
|
- abinit(outvars) 0.014 0.9 0.014 0.9 1 1.00 1.00
|
|
- abinit(chkinp,chkvars) 0.017 1.2 0.017 1.1 1 1.00 1.00
|
|
- driver 1.303 86.5 1.307 86.5 1 1.00 1.00
|
|
- abinit(after driver) 0.013 0.9 0.013 0.9 1 1.00 1.00
|
|
- timing timab 0.117 7.8 0.117 7.7 12 1.00 1.00
|
|
- (other) 0.003 0.2 0.003 0.2 -1 1.00 1.00
|
|
|
|
- subtotal 1.506 100.0 1.510 100.0 1.00 1.00
|
|
|
|
Partitioning of driver
|
|
- driver 1.303 86.5 1.307 86.5 1 1.00 1.00
|
|
|
|
- (other) 1.302 86.5 1.306 86.5 -1 1.00 1.00
|
|
|
|
- subtotal 1.303 86.5 1.307 86.5 1.00 1.00
|
|
|
|
Partitioning of gstateimg+gstate
|
|
- gstateimg 1.302 86.5 1.306 86.5 1 1.00 1.00
|
|
|
|
- gstate(init rhor rhog) 0.000 0.0 0.000 0.0 1 1.00 1.00
|
|
- gstate(...scfcv) 1.301 86.4 1.305 86.4 1 1.00 1.00
|
|
|
|
- subtotal 1.302 86.5 1.306 86.5 1.00 1.00
|
|
|
|
Partitioning of scfcv_core
|
|
- scfcv_core 1.301 86.4 1.305 86.4 1 1.00 1.00
|
|
|
|
- scfcv_core(setvtr) 0.024 1.6 0.024 1.6 3 1.00 1.00
|
|
- scfcv_core(vtorho(f)) 1.221 81.1 1.221 80.9 3 1.00 1.00
|
|
- scfcv_core(rhotov) 0.001 0.0 0.001 0.0 3 1.00 1.00
|
|
- scfcv_core(mix pot) 0.000 0.0 0.000 0.0 2 1.00 1.00
|
|
- scfcv_core(afterscfloop) 0.019 1.3 0.019 1.3 1 1.00 1.00
|
|
- scfcv_core(outscfcv) 0.035 2.3 0.039 2.6 1 0.91 0.91
|
|
|
|
- subtotal 1.301 86.4 1.305 86.4 1.00 1.00
|
|
|
|
Partitioning of rhotov
|
|
- rhotov 0.001 0.0 0.001 0.0 3 1.00 1.00
|
|
|
|
|
|
- subtotal 0.001 0.0 0.001 0.0 1.00 1.00
|
|
|
|
Partitioning of newvtr
|
|
- newvtr 0.000 0.0 0.000 0.0 2 1.00 1.00
|
|
|
|
|
|
- subtotal 0.000 0.0 0.000 0.0 1.00 1.00
|
|
|
|
Partitioning of fourdp (upwards partitioning)
|
|
- fourdp 0.582 38.7 0.586 38.8 41486 0.99 0.99
|
|
|
|
- fourdp%(other) 0.001 0.0 0.001 0.0 14 1.00 1.00
|
|
- fourdp%rec%rho 0.582 38.6 0.585 38.8 41472 0.99 0.99
|
|
|
|
- subtotal 0.582 38.7 0.586 38.8 0.99 0.99
|
|
|
|
Partitioning of afterscfloop
|
|
- afterscfloop 0.019 1.3 0.019 1.3 1 1.00 1.00
|
|
|
|
- afterscfloop(forstr) 0.019 1.3 0.019 1.3 1 1.00 1.00
|
|
|
|
- subtotal 0.019 1.3 0.019 1.3 1.00 1.00
|
|
|
|
Partitioning of forstr
|
|
- forstr 0.019 1.3 0.019 1.3 1 1.00 1.00
|
|
|
|
- forstr(stress) 0.019 1.3 0.019 1.3 1 1.00 1.00
|
|
|
|
- subtotal 0.019 1.3 0.019 1.3 1.00 1.00
|
|
|
|
Partitioning of outscfcv
|
|
- outscfcv 0.035 2.3 0.039 2.6 1 0.91 0.91
|
|
|
|
- outscfcv(output GSR) 0.035 2.3 0.038 2.5 1 0.91 0.91
|
|
|
|
- subtotal 0.035 2.3 0.039 2.6 0.91 0.91
|
|
-
|
|
-Synchronisation (=leave_test) and MPI calls
|
|
- communic.MPI 0.000 0.0 0.000 0.0 1 1.02 1.02
|
|
-
|
|
- subtotal 0.000 0.0 0.000 0.0 0.00 0.00
|
|
|
|
Additional information
|
|
- timana(1) 0.000 0.0 0.000 0.0 1 1.00 1.00
|
|
- total timab 0.236 15.7 0.236 15.6 174842 1.00 1.00
|
|
- mklocl(2) 0.000 0.0 0.000 0.0 1 1.01 1.01
|
|
|
|
|
|
Detailed analysis of some time consuming routines
|
|
tcpu ncalls tcpu/ncalls ndata tcpu/ncalls/ndata
|
|
(sec) (msec) (microsec)
|
|
- fourwf%(pot) 0.000 0
|
|
- fourwf%(den) 0.000 0
|
|
- fourdp 0.582 41486 0.014 1728 0.008
|
|
- nonlop(apply) 0.000 0
|
|
- nonlop(forces) 0.000 0
|
|
- nonlop(forstr) 0.000 0
|
|
- projbd 0.000 0
|
|
- xc:pot/=fourdp 0.000 4 0.086 1728 0.050
|
|
- RayleighRitz@diago 0.000 0
|
|
|
|
================================================================================
|
|
|
|
Suggested references for the acknowledgment of ABINIT usage.
|
|
|
|
The users of ABINIT have little formal obligations with respect to the ABINIT group
|
|
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
|
|
However, it is common practice in the scientific literature,
|
|
to acknowledge the efforts of people that have made the research possible.
|
|
In this spirit, please find below suggested citations of work written by ABINIT developers,
|
|
corresponding to implementations inside of ABINIT that you have used in the present run.
|
|
Note also that it will be of great value to readers of publications presenting these results,
|
|
to read papers enabling them to understand the theoretical formalism and details
|
|
of the ABINIT implementation.
|
|
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
|
|
-
|
|
- [1] The Abinit project: Impact, environment and recent developments.
|
|
- Computer Phys. Comm. 248, 107042 (2020).
|
|
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
|
|
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
|
|
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
|
|
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
|
|
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
|
|
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
|
|
- Comment: the fifth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
|
|
-
|
|
- [2] ABINIT: Overview, and focus on selected capabilities
|
|
- J. Chem. Phys. 152, 124102 (2020).
|
|
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
|
|
- G.Brunin, D.Caliste, M.Cote,
|
|
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
|
|
- A.Martin,
|
|
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
|
|
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
|
|
- Comment: a global overview of ABINIT, with focus on selected capabilities .
|
|
- Note that a version of this paper, that is not formatted for J. Chem. Phys
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
|
|
-
|
|
- [3] Recent developments in the ABINIT software package.
|
|
- Computer Phys. Comm. 205, 106 (2016).
|
|
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
|
|
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
|
|
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
|
|
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
|
|
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
|
|
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
|
|
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
|
|
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
|
|
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
|
|
- B.Xu, A.Zhou, J.W.Zwanziger.
|
|
- Comment: the fourth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
|
|
-
|
|
- And optionally:
|
|
-
|
|
- [4] ABINIT: First-principles approach of materials and nanosystem properties.
|
|
- Computer Phys. Comm. 180, 2582-2615 (2009).
|
|
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
|
|
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
|
|
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
|
|
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
|
|
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
|
|
- Comment: the third generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 1.5 wall= 1.5
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 3 WARNINGs and 7 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 1.5 wall= 1.5
|