mirror of https://github.com/abinit/abinit.git
576 lines
33 KiB
Plaintext
576 lines
33 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 19h15 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v9_t30/t30.abi
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- output file -> t30.abo
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- root for input files -> t30i
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- root for output files -> t30o
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- inpspheads : Reading pseudopotential header in XML form from
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- /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/Ga.xml
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- inpspheads : Reading pseudopotential header in XML form from
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- /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/As.xml
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Symmetries : space group F-4 3 m (#216); Bravais cF (face-center cubic)
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================================================================================
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Values of the parameters that define the memory need of the present run
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intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
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lnmax = 6 mgfft = 24 mpssoang = 3 mqgrid = 3001
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natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 24 n1xccc = 1 ntypat = 2
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occopt = 1 xclevel = 2
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- mband = 22 mffmem = 1 mkmem = 8
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mpw = 604 nfft = 13824 nkpt = 8
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 36 nfftf = 46656
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================================================================================
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P This job should need less than 19.622 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 1.624 Mbytes ; DEN or POT disk file : 0.358 Mbytes.
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================================================================================
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--------------------------------------------------------------------------------
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------------- Echo of variables that govern the present computation ------------
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--------------------------------------------------------------------------------
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-
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- outvars: echo of selected default values
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- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 10
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-
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- outvars: echo of global parameters not present in the input file
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- max_nthreads = 0
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-
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-outvars: echo values of preprocessed input variables --------
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acell 1.0600000000E+01 1.0600000000E+01 1.0600000000E+01 Bohr
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amu 6.97230000E+01 7.49215900E+01
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diemac 1.00000000E+01
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ecut 1.20000000E+01 Hartree
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- fftalg 512
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istwfk 2 0 3 0 0 0 7 0
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ixc -101130
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kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 2.50000000E-01 0.00000000E+00
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5.00000000E-01 2.50000000E-01 0.00000000E+00
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-2.50000000E-01 2.50000000E-01 0.00000000E+00
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5.00000000E-01 5.00000000E-01 0.00000000E+00
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-2.50000000E-01 5.00000000E-01 2.50000000E-01
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kptrlatt 4 0 0 0 4 0 0 0 4
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kptrlen 2.99813275E+01
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P mkmem 8
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natom 2
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nband 22
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nbdbuf 6
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ngfft 24 24 24
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ngfftdg 36 36 36
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nkpt 8
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nsym 24
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ntypat 2
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occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
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2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000
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pawecutdg 2.40000000E+01 Hartree
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rmm_diis 1
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rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
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5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
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5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
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spgroup 216
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symrel 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
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-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
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-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
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1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
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-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
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1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
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1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
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-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
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0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
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0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
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0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
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0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
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tolvrs 2.15000000E-08
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typat 1 2
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use_gemm_nonlop 1
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useylm 1
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wtk 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
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0.04688 0.09375
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xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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1.4023196028E+00 1.4023196028E+00 1.4023196028E+00
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xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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2.6500000000E+00 2.6500000000E+00 2.6500000000E+00
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xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
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znucl 31.00000 33.00000
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================================================================================
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chkinp: Checking input parameters for consistency.
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================================================================================
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== DATASET 1 ==================================================================
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- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
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--- !DatasetInfo
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iteration_state: {dtset: 1, }
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dimensions: {natom: 2, nkpt: 8, mband: 22, nsppol: 1, nspinor: 1, nspden: 1, mpw: 604, }
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cutoff_energies: {ecut: 12.0, pawecutdg: 24.0, }
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electrons: {nelect: 2.80000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
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meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
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...
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 0.0000000 5.3000000 5.3000000 G(1)= -0.0943396 0.0943396 0.0943396
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R(2)= 5.3000000 0.0000000 5.3000000 G(2)= 0.0943396 -0.0943396 0.0943396
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R(3)= 5.3000000 5.3000000 0.0000000 G(3)= 0.0943396 0.0943396 -0.0943396
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Unit cell volume ucvol= 2.9775400E+02 bohr^3
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Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
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Coarse grid specifications (used for wave-functions):
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getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
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ecut(hartree)= 12.000 => boxcut(ratio)= 2.05336
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Fine grid specifications (used for densities):
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getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36
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ecut(hartree)= 24.000 => boxcut(ratio)= 2.17791
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--- Pseudopotential description ------------------------------------------------
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- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/Ga.xml
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- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/Ga.xml
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- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/Ga.xml
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Pseudopotential format is: paw10
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basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
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Spheres core radius: rc_sph= 2.10359248
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1 radial meshes are used:
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- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1500 , AA= 0.27105E-03 BB= 0.84024E-02
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Shapefunction is BESSEL type: shapef(r,l)=aa(1,l)*jl(q(1,l)*r)+aa(2,l)*jl(q(2,l)*r)
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Radius for shape functions = 1.80829011
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mmax= 1500
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Radial grid used for partial waves is grid 1
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Radial grid used for projectors is grid 1
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Radial grid used for (t)core density is grid 1
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Radial grid used for Vloc is grid 1
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Radial grid used for pseudo valence density is grid 1
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Mesh size for Vloc has been set to 1335 to avoid numerical noise.
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Compensation charge density is not taken into account in XC energy/potential
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pspatm: atomic psp has been read and splines computed
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- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/As.xml
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- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/As.xml
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- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/As.xml
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Pseudopotential format is: paw10
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basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
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Spheres core radius: rc_sph= 2.10391912
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1 radial meshes are used:
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- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1500 , AA= 0.25579E-03 BB= 0.84411E-02
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Shapefunction is BESSEL type: shapef(r,l)=aa(1,l)*jl(q(1,l)*r)+aa(2,l)*jl(q(2,l)*r)
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Radius for shape functions = 1.70360438
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mmax= 1500
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Radial grid used for partial waves is grid 1
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Radial grid used for projectors is grid 1
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Radial grid used for (t)core density is grid 1
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Radial grid used for Vloc is grid 1
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Radial grid used for pseudo valence density is grid 1
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Mesh size for Vloc has been set to 1335 to avoid numerical noise.
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Compensation charge density is not taken into account in XC energy/potential
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pspatm: atomic psp has been read and splines computed
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1.31747076E+03 ecore*ucvol(ha*bohr**3)
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--------------------------------------------------------------------------------
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_setup2: Arith. and geom. avg. npw (full set) are 593.953 593.920
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================================================================================
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--- !BeginCycle
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iteration_state: {dtset: 1, }
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solver: {iscf: 17, nstep: 30, nline: 4, wfoptalg: 10, }
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tolerances: {tolvrs: 2.15E-08, }
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...
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iter Etot(hartree) deltaE(h) residm nres2
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ETOT 1 -192.71829263402 -1.927E+02 2.654E-01 1.476E+00
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ETOT 2 -192.96356601480 -2.453E-01 6.568E-05 2.165E-01
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ETOT 3 -192.96286483039 7.012E-04 5.530E-04 4.708E-02
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ETOT 4 -192.96272199206 1.428E-04 1.664E-04 3.858E-03
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ETOT 5 -192.96280549106 -8.350E-05 2.451E-06 4.603E-04
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ETOT 6 -192.96281944623 -1.396E-05 1.141E-06 6.322E-05
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ETOT 7 -192.96282279741 -3.351E-06 4.253E-07 1.909E-06
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ETOT 8 -192.96282310881 -3.114E-07 8.985E-08 1.869E-07
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ETOT 9 -192.96282318360 -7.479E-08 5.995E-08 2.553E-08
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ETOT 10 -192.96282320957 -2.597E-08 7.679E-09 8.627E-09
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At SCF step 10 nres2 = 8.63E-09 < tolvrs= 2.15E-08 =>converged.
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Cartesian components of stress tensor (hartree/bohr^3)
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sigma(1 1)= -1.38973819E-04 sigma(3 2)= 0.00000000E+00
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sigma(2 2)= -1.38973819E-04 sigma(3 1)= 0.00000000E+00
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sigma(3 3)= -1.38973819E-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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- [ 0.0000000, 5.3000000, 5.3000000, ]
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- [ 5.3000000, 0.0000000, 5.3000000, ]
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- [ 5.3000000, 5.3000000, 0.0000000, ]
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lattice_lengths: [ 7.49533, 7.49533, 7.49533, ]
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lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
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lattice_volume: 2.9775400E+02
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convergence: {deltae: -2.597E-08, res2: 8.627E-09, residm: 7.679E-09, diffor: null, }
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etotal : -1.92962823E+02
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entropy : 0.00000000E+00
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fermie : 1.72320332E-01
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cartesian_stress_tensor: # hartree/bohr^3
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- [ -1.38973819E-04, 0.00000000E+00, 0.00000000E+00, ]
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- [ 0.00000000E+00, -1.38973819E-04, 0.00000000E+00, ]
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- [ 0.00000000E+00, 0.00000000E+00, -1.38973819E-04, ]
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pressure_GPa: 4.0888E+00
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xred :
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- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ga]
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- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As]
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cartesian_forces: # hartree/bohr
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- [ 1.27011567E-29, -6.35057836E-29, 1.27011567E-29, ]
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- [ -1.27011567E-29, 6.35057836E-29, -1.27011567E-29, ]
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force_length_stats: {min: 6.59971462E-29, max: 6.59971462E-29, mean: 6.59971462E-29, }
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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 2.10359 11.07383833
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2 2.10392 12.73766004
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PAW TEST:
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==== Compensation charge inside spheres ============
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The following values must be close to each other ...
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Compensation charge over spherical meshes = 17.179868546911948
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Compensation charge over fine fft grid = 17.179857379389347
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==== Results concerning PAW augmentation regions ====
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Total pseudopotential strength Dij (hartree):
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Atom # 1
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0.42800 39.29810 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
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39.29810 ********* 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
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0.00000 0.00000 0.08040 0.00000 0.00000 0.44080 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 ...
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0.00000 0.00000 0.00000 0.08040 0.00000 0.00000 0.44080 0.00000 -0.00004 0.00000 0.00000 0.00000 ...
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0.00000 0.00000 0.00000 0.00000 0.08040 0.00000 0.00000 0.44080 0.00000 -0.00004 0.00000 0.00000 ...
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0.00000 0.00000 0.44080 0.00000 0.00000 2.28630 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 ...
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0.00000 0.00000 0.00000 0.44080 0.00000 0.00000 2.28630 0.00000 -0.00010 0.00000 0.00000 0.00000 ...
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0.00000 0.00000 0.00000 0.00000 0.44080 0.00000 0.00000 2.28630 0.00000 -0.00010 0.00000 0.00000 ...
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0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 -0.00010 0.00000 -0.59367 0.00000 0.00000 0.00000 ...
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0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 -0.00010 0.00000 -0.59367 0.00000 0.00000 ...
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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.59376 0.00000 ...
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0.00000 0.00000 -0.00004 0.00000 0.00000 -0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 -0.59367 ...
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... only 12 components have been written...
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pawio_print_ij: WARNING -
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The matrix seems to have high value(s) !
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( 1 components have a value greater than 100.0).
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It can cause instabilities during SCF convergence.
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Action: you should check your atomic dataset (psp file)
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and look for "high" projector functions...
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Atom # 2
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0.90160 -3.55678 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
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-3.55678 13.61441 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
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0.00000 0.00000 0.20335 0.00000 0.00000 2.68899 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 ...
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0.00000 0.00000 0.00000 0.20335 0.00000 0.00000 2.68899 0.00000 -0.00006 0.00000 0.00000 0.00000 ...
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0.00000 0.00000 0.00000 0.00000 0.20335 0.00000 0.00000 2.68899 0.00000 -0.00006 0.00000 0.00000 ...
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0.00000 0.00000 2.68899 0.00000 0.00000 34.31908 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00130 ...
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0.00000 0.00000 0.00000 2.68899 0.00000 0.00000 34.31908 0.00000 -0.00130 0.00000 0.00000 0.00000 ...
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0.00000 0.00000 0.00000 0.00000 2.68899 0.00000 0.00000 34.31908 0.00000 -0.00130 0.00000 0.00000 ...
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0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 -0.00130 0.00000 -1.18866 0.00000 0.00000 0.00000 ...
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0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 -0.00130 0.00000 -1.18866 0.00000 0.00000 ...
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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.18868 0.00000 ...
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0.00000 0.00000 -0.00006 0.00000 0.00000 -0.00130 0.00000 0.00000 0.00000 0.00000 0.00000 -1.18866 ...
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... only 12 components have been written...
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Augmentation waves occupancies Rhoij:
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Atom # 1
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1.54445 -0.00126 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
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-0.00126 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
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0.00000 0.00000 1.18476 0.00000 0.00000 -0.02863 0.00000 0.00000 0.00000 0.00000 0.00000 0.00406 ...
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0.00000 0.00000 0.00000 1.18476 0.00000 0.00000 -0.02863 0.00000 0.00406 0.00000 0.00000 0.00000 ...
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0.00000 0.00000 0.00000 0.00000 1.18476 0.00000 0.00000 -0.02863 0.00000 0.00406 0.00000 0.00000 ...
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0.00000 0.00000 -0.02863 0.00000 0.00000 0.00083 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00268 ...
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0.00000 0.00000 0.00000 -0.02863 0.00000 0.00000 0.00083 0.00000 -0.00268 0.00000 0.00000 0.00000 ...
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0.00000 0.00000 0.00000 0.00000 -0.02863 0.00000 0.00000 0.00083 0.00000 -0.00268 0.00000 0.00000 ...
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0.00000 0.00000 0.00000 0.00406 0.00000 0.00000 -0.00268 0.00000 2.00218 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00406 0.00000 0.00000 -0.00268 0.00000 2.00218 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.00142 0.00000 ...
|
|
0.00000 0.00000 0.00406 0.00000 0.00000 -0.00268 0.00000 0.00000 0.00000 0.00000 0.00000 2.00218 ...
|
|
... only 12 components have been written...
|
|
Atom # 2
|
|
1.86372 0.02084 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.02084 0.00066 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 1.52339 0.00000 0.00000 -0.01040 0.00000 0.00000 0.00000 0.00000 0.00000 0.00034 ...
|
|
0.00000 0.00000 0.00000 1.52339 0.00000 0.00000 -0.01040 0.00000 0.00034 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 1.52339 0.00000 0.00000 -0.01040 0.00000 0.00034 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.01040 0.00000 0.00000 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00025 ...
|
|
0.00000 0.00000 0.00000 -0.01040 0.00000 0.00000 0.00009 0.00000 0.00025 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.01040 0.00000 0.00000 0.00009 0.00000 0.00025 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00034 0.00000 0.00000 0.00025 0.00000 2.00033 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00034 0.00000 0.00000 0.00025 0.00000 2.00033 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.00029 0.00000 ...
|
|
0.00000 0.00000 0.00034 0.00000 0.00000 0.00025 0.00000 0.00000 0.00000 0.00000 0.00000 2.00033 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 34.516E-11; max= 76.790E-10
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.250000000000 0.250000000000 0.250000000000
|
|
rms dE/dt= 3.2978E-28; max dE/dt= 5.3853E-28; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 1.40231960276350 1.40231960276350 1.40231960276350
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 3.8103470E-29 6.3505784E-29 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 0.00000000000000 -0.00000000000000 0.00000000000000
|
|
2 -0.00000000000000 0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 1.9593590E-27 3.2655984E-27 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 10.600000000000 10.600000000000 10.600000000000 bohr
|
|
= 5.609278411054 5.609278411054 5.609278411054 angstroms
|
|
prteigrs : about to open file t30o_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.17232 Average Vxc (hartree)= -0.33488
|
|
Eigenvalues (hartree) for nkpt= 8 k points:
|
|
kpt# 1, nband= 22, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-1.11830 -1.11830 -1.11830 -1.11798 -1.11798 -0.37575 -0.37575 -0.37575
|
|
-0.37279 -0.37279 -0.30193 0.17232 0.17232 0.17232 0.19712 0.30851
|
|
0.30851 0.30851 0.45356 0.54707 0.54711 0.59799
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 8.92345591816276E+00
|
|
hartree : 6.13126545662015E+01
|
|
xc : -3.77907192223064E+00
|
|
Ewald energy : -9.99618247882910E+01
|
|
psp_core : 4.42469542721763E+00
|
|
local_psp : -1.61960067252491E+02
|
|
spherical_terms : -1.92265015476213E+00
|
|
total_energy : -1.92962808206193E+02
|
|
total_energy_eV : -5.25078504480228E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 1, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -1.51225774160125E+01
|
|
Ewald energy : -9.99618247882910E+01
|
|
psp_core : 4.42469542721763E+00
|
|
xc_dc : -6.02532245784516E+01
|
|
spherical_terms : -2.20498918540335E+01
|
|
total_energy_dc : -1.92962823209571E+02
|
|
total_energy_dc_eV : -5.25078545306496E+03
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -1.38973819E-04 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= -1.38973819E-04 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= -1.38973819E-04 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 4.0888E+00 GPa]
|
|
- sigma(1 1)= -4.08875022E+00 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= -4.08875022E+00 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= -4.08875022E+00 sigma(2 1)= 0.00000000E+00
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 1.0600000000E+01 1.0600000000E+01 1.0600000000E+01 Bohr
|
|
amu 6.97230000E+01 7.49215900E+01
|
|
diemac 1.00000000E+01
|
|
ecut 1.20000000E+01 Hartree
|
|
etotal -1.9296282321E+02
|
|
fcart 1.2701156713E-29 -6.3505783565E-29 1.2701156713E-29
|
|
-1.2701156713E-29 6.3505783565E-29 -1.2701156713E-29
|
|
- fftalg 512
|
|
istwfk 2 0 3 0 0 0 7 0
|
|
ixc -101130
|
|
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 0.00000000E+00 0.00000000E+00
|
|
5.00000000E-01 0.00000000E+00 0.00000000E+00
|
|
2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 2.50000000E-01 0.00000000E+00
|
|
-2.50000000E-01 2.50000000E-01 0.00000000E+00
|
|
5.00000000E-01 5.00000000E-01 0.00000000E+00
|
|
-2.50000000E-01 5.00000000E-01 2.50000000E-01
|
|
kptrlatt 4 0 0 0 4 0 0 0 4
|
|
kptrlen 2.99813275E+01
|
|
P mkmem 8
|
|
natom 2
|
|
nband 22
|
|
nbdbuf 6
|
|
ngfft 24 24 24
|
|
ngfftdg 36 36 36
|
|
nkpt 8
|
|
nsym 24
|
|
ntypat 2
|
|
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000
|
|
pawecutdg 2.40000000E+01 Hartree
|
|
rmm_diis 1
|
|
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
|
|
spgroup 216
|
|
strten -1.3897381880E-04 -1.3897381880E-04 -1.3897381880E-04
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
symrel 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
|
|
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
|
|
-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
|
|
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
|
|
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
|
|
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
|
|
1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
|
|
-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
|
|
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
|
|
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
|
|
0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
|
|
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
|
|
tolvrs 2.15000000E-08
|
|
typat 1 2
|
|
use_gemm_nonlop 1
|
|
useylm 1
|
|
wtk 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750
|
|
0.04688 0.09375
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.4023196028E+00 1.4023196028E+00 1.4023196028E+00
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.6500000000E+00 2.6500000000E+00 2.6500000000E+00
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
|
|
znucl 31.00000 33.00000
|
|
|
|
================================================================================
|
|
|
|
|
|
- Timing analysis has been suppressed with timopt=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] Implementation of the Projector Augmented-Wave Method in the ABINIT code.
|
|
- M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008).
|
|
- Comment: PAW calculations. Strong suggestion to cite this paper.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008
|
|
-
|
|
- [2] Libxc: A library of exchange and correlation functionals for density functional theory.
|
|
- M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012).
|
|
- Comment: to be cited when LibXC is used (negative value of ixc)
|
|
- Strong suggestion to cite this paper.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012
|
|
-
|
|
- [3] 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
|
|
-
|
|
- [4] 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
|
|
-
|
|
- [5] 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
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 4.1 wall= 4.2
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 11 WARNINGs and 2 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 4.1 wall= 4.2
|