mirror of https://github.com/abinit/abinit.git
439 lines
21 KiB
Plaintext
439 lines
21 KiB
Plaintext
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.Version 10.1.4.5 of ABINIT, released Sep 2024.
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.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
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.Copyright (C) 1998-2025 ABINIT group .
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ABINIT comes with ABSOLUTELY NO WARRANTY.
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It is free software, and you are welcome to redistribute it
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under certain conditions (GNU General Public License,
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see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
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ABINIT is a project of the Universite Catholique de Louvain,
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Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
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Please read https://docs.abinit.org/theory/acknowledgments for suggested
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acknowledgments of the ABINIT effort.
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For more information, see https://www.abinit.org .
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.Starting date : Fri 13 Sep 2024.
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- ( at 19h11 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v6_t12/t12.abi
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- output file -> t12.abo
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- root for input files -> t12i
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- root for output files -> t12o
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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 = 1
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lnmax = 1 mgfft = 54 mpssoang = 1 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 = 1 xclevel = 2
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- mband = 1 mffmem = 1 mkmem = 1
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mpw = 9633 nfft = 157464 nkpt = 1
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================================================================================
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P This job should need less than 48.775 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.149 Mbytes ; DEN or POT disk file : 1.203 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 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
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amu 1.00794000E+00
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diemac 1.00000000E+00
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diemix 5.00000000E-01
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ecut 7.00000000E+01 Hartree
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- fftalg 512
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ixc 24
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kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01
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kptopt 0
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P mkmem 1
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natom 1
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nband 1
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ngfft 54 54 54
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nkpt 1
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nstep 6
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nsym 8
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ntypat 1
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occ 1.000000
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prtgden 1
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prtkden 1
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prtlden 1
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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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tolwfr 1.00000000E-14
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typat 1
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usekden 1
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znucl 1.00000
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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: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 9633, }
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cutoff_energies: {ecut: 70.0, pawecutdg: -1.0, }
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electrons: {nelect: 1.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
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meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
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...
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Exchange-correlation functional for the present dataset will be:
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GGA: C09x exchange functional - ixc=24
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Citation for XC functional:
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Valentino R. Cooper, PRB 81, 161104(R) (2010)
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000
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R(2)= 0.0000000 7.0000000 0.0000000 G(2)= 0.0000000 0.1428571 0.0000000
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R(3)= 0.0000000 0.0000000 7.0000000 G(3)= 0.0000000 0.0000000 0.1428571
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Unit cell volume ucvol= 3.4300000E+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= 54 54 54
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ecut(hartree)= 70.000 => boxcut(ratio)= 2.04824
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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/01H.revPBEx.fhi
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- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/01H.revPBEx.fhi
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- H APE 1.0 : Troullier-Martins scheme, , llocal= 0
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- 1.00000 1.00000 20100629 znucl, zion, pspdat
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6 0 0 0 200 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
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0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
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1.077825 amesh (Hamman grid)
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Note: local psp for atom with Z= 1.0
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pspatm : epsatm= 0.04187895
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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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4.18789481E-02 ecore*ucvol(ha*bohr**3)
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--------------------------------------------------------------------------------
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_setup2: Arith. and geom. avg. npw (full set) are 9633.000 9633.000
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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: 6, nline: 4, wfoptalg: 0, }
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tolerances: {tolwfr: 1.00E-14, }
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...
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iter Etot(hartree) deltaE(h) residm vres2
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ETOT 1 -0.42827235248250 -4.283E-01 2.236E-04 1.413E+02
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ETOT 2 -0.42930275708597 -1.030E-03 2.819E-11 4.617E+01
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ETOT 3 -0.42951552064414 -2.128E-04 1.140E-06 4.447E+00
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ETOT 4 -0.42952225912945 -6.738E-06 3.445E-08 3.113E-01
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ETOT 5 -0.42952343920310 -1.180E-06 4.616E-09 2.970E-02
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ETOT 6 -0.42952344331225 -4.109E-09 4.231E-11 7.519E-04
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Compute gradient of the electron density
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and also Compute Laplacian of the electron density
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--------------------------------------------------------------------------------
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Result for gradient of the electron density for each direction (1,2,3):
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1rst direction:
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--------------------------------------------------------------------------------
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Gradient of the electronic density [el/Bohr^4]
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) Maximum= 3.2151E-01 at reduced coord. 0.9630 0.0000 0.0000
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) Minimum= -3.2151E-01 at reduced coord. 0.0370 0.0000 0.0000
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Integrated= 0.0000E+00
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--------------------------------------------------------------------------------
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2nd direction:
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--------------------------------------------------------------------------------
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Gradient of the electronic density [el/Bohr^4]
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) Maximum= 3.2151E-01 at reduced coord. 0.0000 0.9630 0.0000
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) Minimum= -3.2151E-01 at reduced coord. 0.0000 0.0370 0.0000
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Integrated= 0.0000E+00
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--------------------------------------------------------------------------------
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3rd direction:
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--------------------------------------------------------------------------------
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Gradient of the electronic density [el/Bohr^4]
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) Maximum= 3.2151E-01 at reduced coord. 0.0000 0.0000 0.9630
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) Minimum= -3.2151E-01 at reduced coord. 0.0000 0.0000 0.0370
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Integrated= 0.0000E+00
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--------------------------------------------------------------------------------
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Result for Laplacian of the electron density :
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--------------------------------------------------------------------------------
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Laplacian of the electronic density [el/Bohr^5]
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) Maximum= 2.5622E-02 at reduced coord. 0.0000 0.9630 0.8519
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) Minimum= -6.1415E+00 at reduced coord. 0.0000 0.0000 0.0000
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Integrated= 0.0000E+00
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--------------------------------------------------------------------------------
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--------------------------------------------------------------------------------
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Result for kinetic energy density :
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--------------------------------------------------------------------------------
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Total kinetic energy density [Ha/Bohr^3]
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) Maximum= 8.1319E-02 at reduced coord. 0.9815 0.9815 0.9630
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) Minimum= 1.4155E-05 at reduced coord. 0.5000 0.5000 0.5000
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Integrated= 4.3055E-01
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--------------------------------------------------------------------------------
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Cartesian components of stress tensor (hartree/bohr^3)
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sigma(1 1)= -1.03766700E-06 sigma(3 2)= 0.00000000E+00
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sigma(2 2)= -1.03767377E-06 sigma(3 1)= 0.00000000E+00
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sigma(3 3)= -1.03766789E-06 sigma(2 1)= 0.00000000E+00
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scprqt: WARNING -
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nstep= 6 was not enough SCF cycles to converge;
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maximum residual= 4.231E-11 exceeds tolwfr= 1.000E-14
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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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- [ 7.0000000, 0.0000000, 0.0000000, ]
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- [ 0.0000000, 7.0000000, 0.0000000, ]
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- [ 0.0000000, 0.0000000, 7.0000000, ]
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lattice_lengths: [ 7.00000, 7.00000, 7.00000, ]
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lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
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lattice_volume: 3.4300000E+02
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convergence: {deltae: -4.109E-09, res2: 7.519E-04, residm: 4.231E-11, diffor: null, }
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etotal : -4.29523443E-01
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entropy : 0.00000000E+00
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fermie : -1.81258863E-01
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cartesian_stress_tensor: # hartree/bohr^3
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- [ -1.03766700E-06, 0.00000000E+00, 0.00000000E+00, ]
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- [ 0.00000000E+00, -1.03767377E-06, 0.00000000E+00, ]
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- [ 0.00000000E+00, 0.00000000E+00, -1.03766789E-06, ]
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pressure_GPa: 3.0529E-02
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xred :
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- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
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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 0.70091642
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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= 42.309E-12; max= 42.309E-12
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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= 7.000000000000 7.000000000000 7.000000000000 bohr
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= 3.704240460130 3.704240460130 3.704240460130 angstroms
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prteigrs : about to open file t12o_EIG
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Fermi (or HOMO) energy (hartree) = -0.18126 Average Vxc (hartree)= -0.08183
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Eigenvalues (hartree) for nkpt= 1 k points:
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kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
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-0.18126
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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 : 4.30554172492674E-01
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hartree : 1.04669711650295E-01
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xc : -2.18610359149986E-01
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Ewald energy : -2.02664105677187E-01
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psp_core : 1.22096058720015E-04
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local_psp : -5.43594958686769E-01
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non_local_psp : 0.00000000000000E+00
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total_energy : -4.29523443312254E-01
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total_energy_eV : -1.16879272928387E+01
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band_energy : -1.81258862530778E-01
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...
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Cartesian components of stress tensor (hartree/bohr^3)
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sigma(1 1)= -1.03766700E-06 sigma(3 2)= 0.00000000E+00
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sigma(2 2)= -1.03767377E-06 sigma(3 1)= 0.00000000E+00
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sigma(3 3)= -1.03766789E-06 sigma(2 1)= 0.00000000E+00
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-Cartesian components of stress tensor (GPa) [Pressure= 3.0529E-02 GPa]
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- sigma(1 1)= -3.05292121E-02 sigma(3 2)= 0.00000000E+00
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- sigma(2 2)= -3.05294113E-02 sigma(3 1)= 0.00000000E+00
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- sigma(3 3)= -3.05292383E-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 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
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amu 1.00794000E+00
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diemac 1.00000000E+00
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diemix 5.00000000E-01
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ecut 7.00000000E+01 Hartree
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etotal -4.2952344331E-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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ixc 24
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kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01
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kptopt 0
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P mkmem 1
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natom 1
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nband 1
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ngfft 54 54 54
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nkpt 1
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nstep 6
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nsym 8
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ntypat 1
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occ 1.000000
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prtgden 1
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prtkden 1
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prtlden 1
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spgroup 47
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strten -1.0376670039E-06 -1.0376737728E-06 -1.0376678929E-06
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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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tolwfr 1.00000000E-14
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typat 1
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usekden 1
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znucl 1.00000
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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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- 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] Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems,
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- using density-functional theory.
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- M. Fuchs and, M. Scheffler, Comput. Phys. Commun. 119, 67 (1999).
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- Comment: Some pseudopotential generated using the FHI code were used.
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- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#fuchs1999
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-
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- [3] 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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- [4] 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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- And optionally:
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-
|
|
- [5] ABINIT: First-principles approach of materials and nanosystem properties.
|
|
- Computer Phys. Comm. 180, 2582-2615 (2009).
|
|
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
|
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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,
|
|
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
|
|
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
|
|
- Comment: the third generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
|
|
-
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- Proc. 0 individual time (sec): cpu= 1.0 wall= 1.0
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================================================================================
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Calculation completed.
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.Delivered 9 WARNINGs and 4 COMMENTs to log file.
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+Overall time at end (sec) : cpu= 1.0 wall= 1.0
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