mirror of https://github.com/abinit/abinit.git
646 lines
35 KiB
Plaintext
646 lines
35 KiB
Plaintext
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.Version 10.1.2.4 of ABINIT, released Apr 2024.
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.(MPI version, prepared for a x86_64_linux_nvhpc23.9-0 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 21 Jun 2024.
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- ( at 19h19 )
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- input file -> /home/sarrautem/abinit/tests/Test_suite/gpu_omp_t10_MPI2/t10.abi
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- output file -> t10_MPI2.abo
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- root for input files -> t10_MPI2i
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- root for output files -> t10_MPI2o
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DATASET 1 : space group R-3 m (#166); Bravais hR (rhombohedral)
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================================================================================
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Values of the parameters that define the memory need for DATASET 1.
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intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
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lnmax = 4 mgfft = 18 mpssoang = 2 mqgrid = 3001
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natom = 2 nloc_mem = 2 nspden = 2 nspinor = 1
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nsppol = 2 nsym = 12 n1xccc = 1 ntypat = 1
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occopt = 1 xclevel = 1
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- mband = 12 mffmem = 1 mkmem = 1
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mpw = 65 nfft = 5832 nkpt = 1
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Pmy_natom= 1
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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 14.843 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 0.026 Mbytes ; DEN or POT disk file : 0.714 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 = 3 , 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 = 8
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-
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-outvars: echo values of preprocessed input variables --------
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- iomode 0
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acell 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
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amu 1.20110000E+01
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bandpp 6
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chksymtnons 0
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densfor_pred 6
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diemac 1.20000000E+01
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ecut 1.50000000E+01 Hartree
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enunit 2
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- fftalg 402
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- gpu_option 2
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-invovl_blksliced 0
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istwfk 2
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jdtset 1
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kptopt 0
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P mkmem 1
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natom 2
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nband 12
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ndtset 1
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ngfft 18 18 18
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ngfftdg 36 36 36
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nkpt 1
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- npband 2
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nspden 2
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nsppol 2
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nstep 16
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nsym 12
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ntypat 1
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occ 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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paral_kgb 1
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pawecutdg 5.00000000E+01 Hartree
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rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
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5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
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5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
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spgroup 166
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spinmagntarget 0.00000000E+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 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
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0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
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0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
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0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
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0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
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tnons 0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
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0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
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0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
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0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
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0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
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0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
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tolvrs 1.00000000E-28
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typat 1 1
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- useylm 1
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- wfoptalg 114
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xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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8.1493290123E-01 8.1493290123E-01 8.1493290123E-01
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xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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1.5400000000E+00 1.5400000000E+00 1.5400000000E+00
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xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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2.2000000000E-01 2.2000000000E-01 2.2000000000E-01
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znucl 6.00000
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================================================================================
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chkinp: Checking input parameters for consistency, jdtset= 1.
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This is a calculation with spin-up and spin-down wavefunctions, ... nsppol= 2
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in which the target spin-polarization is zero. ... spinmagntarget= 0.00
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Tip ... It might be possible that the ground state is either non-spin-polarized, or antiferromagnetic.
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In the former case, it is advantageous to use nsppol=1 and nspden=1,
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while in the latter case, it is advantageous to use nsppol=1 and nspden=2.
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================================================================================
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== DATASET 1 ==================================================================
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- mpi_nproc: 2, omp_nthreads: 8 (-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: 1, mband: 12, nsppol: 2, nspinor: 1, nspden: 2, mpw: 65, }
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cutoff_energies: {ecut: 15.0, pawecutdg: 50.0, }
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electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
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meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 1, }
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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)= 0.0000000 3.5000000 3.5000000 G(1)= -0.1428571 0.1428571 0.1428571
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R(2)= 3.5000000 0.0000000 3.5000000 G(2)= 0.1428571 -0.1428571 0.1428571
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R(3)= 3.5000000 3.5000000 0.0000000 G(3)= 0.1428571 0.1428571 -0.1428571
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Unit cell volume ucvol= 8.5750000E+01 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= 18 18 18
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ecut(hartree)= 15.000 => boxcut(ratio)= 2.09226
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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)= 50.000 => boxcut(ratio)= 2.28491
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getcut : COMMENT -
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Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
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is sufficient for exact treatment of convolution.
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Such a large boxcut is a waste : you could raise ecut
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e.g. ecut= 65.260241 Hartrees makes boxcut=2
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--- Pseudopotential description ------------------------------------------------
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- pspini: atom type 1 psp file is /home/sarrautem/abinit/tests/Pspdir/6c_lda.paw
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- pspatm: opening atomic psp file /home/sarrautem/abinit/tests/Pspdir/6c_lda.paw
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- Paw atomic data extracted from US-psp (D.Vanderbilt): carbon
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- 6.00000 4.00000 20041014 znucl, zion, pspdat
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7 2 1 0 467 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
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Pseudopotential format is: paw2
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basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
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Spheres core radius: rc_sph= 1.11201554
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4 radial meshes are used:
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- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 467 , AA= 0.41313E-03 BB= 0.16949E-01
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- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 532 , AA= 0.41313E-03 BB= 0.16949E-01
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- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 520 , AA= 0.41313E-03 BB= 0.16949E-01
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- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 596 , AA= 0.41313E-03 BB= 0.16949E-01
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Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
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Radius for shape functions = sphere core radius
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Radial grid used for partial waves is grid 1
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Radial grid used for projectors is grid 2
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Radial grid used for (t)core density is grid 3
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Radial grid used for Vloc is grid 4
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Compensation charge density is taken into account in XC energy/potential
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pspatm: atomic psp has been read and splines computed
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4.71224288E+01 ecore*ucvol(ha*bohr**3)
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--------------------------------------------------------------------------------
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_setup2: Arith. and geom. avg. npw (full set) are 129.000 129.000
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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: 18, nline: 4, wfoptalg: 114, }
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tolerances: {tolvrs: 1.00E-28, }
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...
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iter Etot(hartree) deltaE(h) residm nres2
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ETOT 1 -10.529010105590 -1.053E+01 1.638E-06 9.508E+01
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ETOT 2 -10.429281831132 9.973E-02 1.985E-10 9.390E+00
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ETOT 3 -10.417982528399 1.130E-02 5.013E-11 1.491E-01
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ETOT 4 -10.417942115395 4.041E-05 2.298E-13 2.434E-03
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ETOT 5 -10.417943509202 -1.394E-06 1.247E-13 2.587E-05
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ETOT 6 -10.417943516249 -7.048E-09 1.070E-14 4.939E-07
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ETOT 7 -10.417943516433 -1.836E-10 4.136E-16 1.446E-09
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ETOT 8 -10.417943516434 -7.638E-13 1.844E-18 5.592E-11
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ETOT 9 -10.417943516434 -5.329E-14 1.982E-21 3.413E-12
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ETOT 10 -10.417943516434 2.487E-14 9.689E-22 8.766E-14
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ETOT 11 -10.417943516434 3.730E-14 1.354E-21 7.401E-15
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ETOT 12 -10.417943516433 4.974E-14 1.190E-21 6.629E-16
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ETOT 13 -10.417943516433 4.619E-14 1.962E-21 5.990E-17
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ETOT 14 -10.417943516434 -2.043E-13 1.172E-21 5.436E-18
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ETOT 15 -10.417943516434 5.507E-14 1.205E-21 4.851E-19
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ETOT 16 -10.417943516434 6.928E-14 1.191E-21 1.190E-19
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Cartesian components of stress tensor (hartree/bohr^3)
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sigma(1 1)= -8.17911254E-03 sigma(3 2)= -1.74491794E-03
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sigma(2 2)= -8.17911254E-03 sigma(3 1)= -1.74491794E-03
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sigma(3 3)= -8.17911254E-03 sigma(2 1)= -1.74491794E-03
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scprqt: WARNING -
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nstep= 18 was not enough SCF cycles to converge;
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maximum energy difference= 1.759E-13 exceeds tolvrs= 1.000E-28
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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, 3.5000000, 3.5000000, ]
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- [ 3.5000000, 0.0000000, 3.5000000, ]
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- [ 3.5000000, 3.5000000, 0.0000000, ]
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lattice_lengths: [ 4.94975, 4.94975, 4.94975, ]
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lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
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lattice_volume: 8.5750000E+01
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convergence: {deltae: 6.928E-14, res2: 1.190E-19, residm: 1.191E-21, diffor: null, }
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etotal : -1.04179435E+01
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entropy : 0.00000000E+00
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fermie : 4.73464154E-01
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cartesian_stress_tensor: # hartree/bohr^3
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- [ -8.17911254E-03, -1.74491794E-03, -1.74491794E-03, ]
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- [ -1.74491794E-03, -8.17911254E-03, -1.74491794E-03, ]
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- [ -1.74491794E-03, -1.74491794E-03, -8.17911254E-03, ]
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pressure_GPa: 2.4064E+02
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xred :
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- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
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- [ 2.2000E-01, 2.2000E-01, 2.2000E-01, C]
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cartesian_forces: # hartree/bohr
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- [ -2.35490792E-01, -2.35490792E-01, -2.35490792E-01, ]
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- [ 2.35490792E-01, 2.35490792E-01, 2.35490792E-01, ]
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force_length_stats: {min: 4.07882017E-01, max: 4.07882017E-01, mean: 4.07882017E-01, }
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...
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Integrated electronic and magnetization densities in atomic spheres:
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---------------------------------------------------------------------
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Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
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Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
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1 1.11202 0.715320 0.715320 1.430641 0.000000
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2 1.11202 0.720655 0.720655 1.441311 0.000000
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---------------------------------------------------------------------
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Sum: 1.435976 1.435976 2.871952 0.000000
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Total magnetization (from the atomic spheres): 0.000000
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Total magnetization (exact up - dn): -0.000000
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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 = 0.475538079805640
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Compensation charge over fine fft grid = 0.475544024323564
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==== Results concerning PAW augmentation regions ====
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Total pseudopotential strength Dij (hartree):
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Atom # 1 - Spin component 1
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0.48452 0.58388 0.00004 0.00004 0.00004 0.00007 0.00007 0.00007
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0.58388 0.70057 0.00003 0.00003 0.00003 0.00006 0.00006 0.00006
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0.00004 0.00003 -0.07874 -0.00010 -0.00010 -0.07761 -0.00012 -0.00012
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0.00004 0.00003 -0.00010 -0.07874 -0.00010 -0.00012 -0.07761 -0.00012
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0.00004 0.00003 -0.00010 -0.00010 -0.07874 -0.00012 -0.00012 -0.07761
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0.00007 0.00006 -0.07761 -0.00012 -0.00012 -0.07200 -0.00014 -0.00014
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0.00007 0.00006 -0.00012 -0.07761 -0.00012 -0.00014 -0.07200 -0.00014
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0.00007 0.00006 -0.00012 -0.00012 -0.07761 -0.00014 -0.00014 -0.07200
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Atom # 1 - Spin component 2
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0.48452 0.58388 0.00004 0.00004 0.00004 0.00007 0.00007 0.00007
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0.58388 0.70057 0.00003 0.00003 0.00003 0.00006 0.00006 0.00006
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0.00004 0.00003 -0.07874 -0.00010 -0.00010 -0.07761 -0.00012 -0.00012
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0.00004 0.00003 -0.00010 -0.07874 -0.00010 -0.00012 -0.07761 -0.00012
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0.00004 0.00003 -0.00010 -0.00010 -0.07874 -0.00012 -0.00012 -0.07761
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0.00007 0.00006 -0.07761 -0.00012 -0.00012 -0.07200 -0.00014 -0.00014
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0.00007 0.00006 -0.00012 -0.07761 -0.00012 -0.00014 -0.07200 -0.00014
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0.00007 0.00006 -0.00012 -0.00012 -0.07761 -0.00014 -0.00014 -0.07200
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Atom # 2 - Spin component 1
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0.48452 0.58388 -0.00004 -0.00004 -0.00004 -0.00007 -0.00007 -0.00007
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0.58388 0.70057 -0.00003 -0.00003 -0.00003 -0.00006 -0.00006 -0.00006
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-0.00004 -0.00003 -0.07874 -0.00010 -0.00010 -0.07761 -0.00012 -0.00012
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-0.00004 -0.00003 -0.00010 -0.07874 -0.00010 -0.00012 -0.07761 -0.00012
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-0.00004 -0.00003 -0.00010 -0.00010 -0.07874 -0.00012 -0.00012 -0.07761
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-0.00007 -0.00006 -0.07761 -0.00012 -0.00012 -0.07200 -0.00014 -0.00014
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-0.00007 -0.00006 -0.00012 -0.07761 -0.00012 -0.00014 -0.07200 -0.00014
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-0.00007 -0.00006 -0.00012 -0.00012 -0.07761 -0.00014 -0.00014 -0.07200
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Atom # 2 - Spin component 2
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0.48452 0.58388 -0.00004 -0.00004 -0.00004 -0.00007 -0.00007 -0.00007
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0.58388 0.70057 -0.00003 -0.00003 -0.00003 -0.00006 -0.00006 -0.00006
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-0.00004 -0.00003 -0.07874 -0.00010 -0.00010 -0.07761 -0.00012 -0.00012
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-0.00004 -0.00003 -0.00010 -0.07874 -0.00010 -0.00012 -0.07761 -0.00012
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-0.00004 -0.00003 -0.00010 -0.00010 -0.07874 -0.00012 -0.00012 -0.07761
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-0.00007 -0.00006 -0.07761 -0.00012 -0.00012 -0.07200 -0.00014 -0.00014
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-0.00007 -0.00006 -0.00012 -0.07761 -0.00012 -0.00014 -0.07200 -0.00014
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-0.00007 -0.00006 -0.00012 -0.00012 -0.07761 -0.00014 -0.00014 -0.07200
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Total pseudopotential strength Dij (eV):
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Atom # 1 - Spin component 1
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13.18459 15.88830 0.00110 0.00110 0.00110 0.00193 0.00193 0.00193
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15.88830 19.06358 0.00079 0.00079 0.00079 0.00171 0.00171 0.00171
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0.00110 0.00079 -2.14261 -0.00280 -0.00280 -2.11174 -0.00332 -0.00332
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0.00110 0.00079 -0.00280 -2.14261 -0.00280 -0.00332 -2.11174 -0.00332
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0.00110 0.00079 -0.00280 -0.00280 -2.14261 -0.00332 -0.00332 -2.11174
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0.00193 0.00171 -2.11174 -0.00332 -0.00332 -1.95924 -0.00393 -0.00393
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0.00193 0.00171 -0.00332 -2.11174 -0.00332 -0.00393 -1.95924 -0.00393
|
|
0.00193 0.00171 -0.00332 -0.00332 -2.11174 -0.00393 -0.00393 -1.95924
|
|
Atom # 1 - Spin component 2
|
|
13.18459 15.88830 0.00110 0.00110 0.00110 0.00193 0.00193 0.00193
|
|
15.88830 19.06358 0.00079 0.00079 0.00079 0.00171 0.00171 0.00171
|
|
0.00110 0.00079 -2.14261 -0.00280 -0.00280 -2.11174 -0.00332 -0.00332
|
|
0.00110 0.00079 -0.00280 -2.14261 -0.00280 -0.00332 -2.11174 -0.00332
|
|
0.00110 0.00079 -0.00280 -0.00280 -2.14261 -0.00332 -0.00332 -2.11174
|
|
0.00193 0.00171 -2.11174 -0.00332 -0.00332 -1.95924 -0.00393 -0.00393
|
|
0.00193 0.00171 -0.00332 -2.11174 -0.00332 -0.00393 -1.95924 -0.00393
|
|
0.00193 0.00171 -0.00332 -0.00332 -2.11174 -0.00393 -0.00393 -1.95924
|
|
Atom # 2 - Spin component 1
|
|
13.18459 15.88830 -0.00110 -0.00110 -0.00110 -0.00193 -0.00193 -0.00193
|
|
15.88830 19.06358 -0.00079 -0.00079 -0.00079 -0.00171 -0.00171 -0.00171
|
|
-0.00110 -0.00079 -2.14261 -0.00280 -0.00280 -2.11174 -0.00332 -0.00332
|
|
-0.00110 -0.00079 -0.00280 -2.14261 -0.00280 -0.00332 -2.11174 -0.00332
|
|
-0.00110 -0.00079 -0.00280 -0.00280 -2.14261 -0.00332 -0.00332 -2.11174
|
|
-0.00193 -0.00171 -2.11174 -0.00332 -0.00332 -1.95924 -0.00393 -0.00393
|
|
-0.00193 -0.00171 -0.00332 -2.11174 -0.00332 -0.00393 -1.95924 -0.00393
|
|
-0.00193 -0.00171 -0.00332 -0.00332 -2.11174 -0.00393 -0.00393 -1.95924
|
|
Atom # 2 - Spin component 2
|
|
13.18459 15.88830 -0.00110 -0.00110 -0.00110 -0.00193 -0.00193 -0.00193
|
|
15.88830 19.06358 -0.00079 -0.00079 -0.00079 -0.00171 -0.00171 -0.00171
|
|
-0.00110 -0.00079 -2.14261 -0.00280 -0.00280 -2.11174 -0.00332 -0.00332
|
|
-0.00110 -0.00079 -0.00280 -2.14261 -0.00280 -0.00332 -2.11174 -0.00332
|
|
-0.00110 -0.00079 -0.00280 -0.00280 -2.14261 -0.00332 -0.00332 -2.11174
|
|
-0.00193 -0.00171 -2.11174 -0.00332 -0.00332 -1.95924 -0.00393 -0.00393
|
|
-0.00193 -0.00171 -0.00332 -2.11174 -0.00332 -0.00393 -1.95924 -0.00393
|
|
-0.00193 -0.00171 -0.00332 -0.00332 -2.11174 -0.00393 -0.00393 -1.95924
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1 - Spin component 1
|
|
0.96350 -0.29625 -0.08563 -0.08563 -0.08563 0.04127 0.04127 0.04127
|
|
-0.29625 0.09269 0.00328 0.00328 0.00328 -0.01057 -0.01057 -0.01057
|
|
-0.08563 0.00328 0.59656 0.21180 0.21180 0.05798 -0.08030 -0.08030
|
|
-0.08563 0.00328 0.21180 0.59656 0.21180 -0.08030 0.05798 -0.08030
|
|
-0.08563 0.00328 0.21180 0.21180 0.59656 -0.08030 -0.08030 0.05798
|
|
0.04127 -0.01057 0.05798 -0.08030 -0.08030 0.03770 -0.01199 -0.01199
|
|
0.04127 -0.01057 -0.08030 0.05798 -0.08030 -0.01199 0.03770 -0.01199
|
|
0.04127 -0.01057 -0.08030 -0.08030 0.05798 -0.01199 -0.01199 0.03770
|
|
Atom # 1 - Spin component 2
|
|
0.96350 -0.29625 -0.08563 -0.08563 -0.08563 0.04127 0.04127 0.04127
|
|
-0.29625 0.09269 0.00328 0.00328 0.00328 -0.01057 -0.01057 -0.01057
|
|
-0.08563 0.00328 0.59656 0.21180 0.21180 0.05798 -0.08030 -0.08030
|
|
-0.08563 0.00328 0.21180 0.59656 0.21180 -0.08030 0.05798 -0.08030
|
|
-0.08563 0.00328 0.21180 0.21180 0.59656 -0.08030 -0.08030 0.05798
|
|
0.04127 -0.01057 0.05798 -0.08030 -0.08030 0.03770 -0.01199 -0.01199
|
|
0.04127 -0.01057 -0.08030 0.05798 -0.08030 -0.01199 0.03770 -0.01199
|
|
0.04127 -0.01057 -0.08030 -0.08030 0.05798 -0.01199 -0.01199 0.03770
|
|
Atom # 2 - Spin component 1
|
|
0.96350 -0.29625 0.08563 0.08563 0.08563 -0.04127 -0.04127 -0.04127
|
|
-0.29625 0.09269 -0.00328 -0.00328 -0.00328 0.01057 0.01057 0.01057
|
|
0.08563 -0.00328 0.59656 0.21180 0.21180 0.05798 -0.08030 -0.08030
|
|
0.08563 -0.00328 0.21180 0.59656 0.21180 -0.08030 0.05798 -0.08030
|
|
0.08563 -0.00328 0.21180 0.21180 0.59656 -0.08030 -0.08030 0.05798
|
|
-0.04127 0.01057 0.05798 -0.08030 -0.08030 0.03770 -0.01199 -0.01199
|
|
-0.04127 0.01057 -0.08030 0.05798 -0.08030 -0.01199 0.03770 -0.01199
|
|
-0.04127 0.01057 -0.08030 -0.08030 0.05798 -0.01199 -0.01199 0.03770
|
|
Atom # 2 - Spin component 2
|
|
0.96350 -0.29625 0.08563 0.08563 0.08563 -0.04127 -0.04127 -0.04127
|
|
-0.29625 0.09269 -0.00328 -0.00328 -0.00328 0.01057 0.01057 0.01057
|
|
0.08563 -0.00328 0.59656 0.21180 0.21180 0.05798 -0.08030 -0.08030
|
|
0.08563 -0.00328 0.21180 0.59656 0.21180 -0.08030 0.05798 -0.08030
|
|
0.08563 -0.00328 0.21180 0.21180 0.59656 -0.08030 -0.08030 0.05798
|
|
-0.04127 0.01057 0.05798 -0.08030 -0.08030 0.03770 -0.01199 -0.01199
|
|
-0.04127 0.01057 -0.08030 0.05798 -0.08030 -0.01199 0.03770 -0.01199
|
|
-0.04127 0.01057 -0.08030 -0.08030 0.05798 -0.01199 -0.01199 0.03770
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 54.533E-23; max= 11.909E-22
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.220000000000 0.220000000000 0.220000000000
|
|
rms dE/dt= 1.6484E+00; max dE/dt= 1.6484E+00; dE/dt below (all hartree)
|
|
1 1.648435546017 1.648435546017 1.648435546017
|
|
2 -1.648435546017 -1.648435546017 -1.648435546017
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 0.81493290122860 0.81493290122860 0.81493290122860
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.23549079228809 -0.23549079228809 -0.23549079228809
|
|
2 0.23549079228809 0.23549079228809 0.23549079228809
|
|
frms,max,avg= 2.3549079E-01 2.3549079E-01 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -12.10942240222528 -12.10942240222528 -12.10942240222529
|
|
2 12.10942240222528 12.10942240222528 12.10942240222529
|
|
frms,max,avg= 1.2109422E+01 1.2109422E+01 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 7.000000000000 7.000000000000 7.000000000000 bohr
|
|
= 3.704240460130 3.704240460130 3.704240460130 angstroms
|
|
prteigrs : about to open file t10_MPI2o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.47346 Average Vxc (hartree)= -0.46248
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.35817 0.29978 0.47346 0.47346 0.52407 0.52407 0.69399 0.80947
|
|
0.98818 1.25674 1.25674 1.30075
|
|
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-0.35817 0.29978 0.47346 0.47346 0.52407 0.52407 0.69399 0.80947
|
|
0.98818 1.25674 1.25674 1.30075
|
|
Fermi (or HOMO) energy (eV) = 12.88361 Average Vxc (eV)= -12.58459
|
|
Eigenvalues ( eV ) for nkpt= 1 k points, SPIN UP:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-9.74617 8.15730 12.88361 12.88361 14.26076 14.26076 18.88438 22.02668
|
|
26.88967 34.19762 34.19762 35.39507
|
|
Eigenvalues ( eV ) for nkpt= 1 k points, SPIN DOWN:
|
|
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
|
|
-9.74617 8.15730 12.88361 12.88361 14.26076 14.26076 18.88438 22.02668
|
|
26.88967 34.19762 34.19762 35.39507
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 8.71250470438330E+00
|
|
hartree : 1.52253104814377E+00
|
|
xc : -3.90577896096525E+00
|
|
Ewald energy : -1.22408856604630E+01
|
|
psp_core : 5.49532697036700E-01
|
|
local_psp : -6.85227632152476E+00
|
|
spherical_terms : 1.79642897700062E+00
|
|
total_energy : -1.04179435163886E+01
|
|
total_energy_eV : -2.83486660056248E+02
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 1, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : 1.77707714461085E+00
|
|
Ewald energy : -1.22408856604630E+01
|
|
psp_core : 5.49532697036700E-01
|
|
xc_dc : -6.31916860053581E-01
|
|
spherical_terms : 1.28249162435472E-01
|
|
total_energy_dc : -1.04179435164335E+01
|
|
total_energy_dc_eV : -2.83486660057471E+02
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= -8.17911254E-03 sigma(3 2)= -1.74491794E-03
|
|
sigma(2 2)= -8.17911254E-03 sigma(3 1)= -1.74491794E-03
|
|
sigma(3 3)= -8.17911254E-03 sigma(2 1)= -1.74491794E-03
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= 2.4064E+02 GPa]
|
|
- sigma(1 1)= -2.40637758E+02 sigma(3 2)= -5.13372495E+01
|
|
- sigma(2 2)= -2.40637758E+02 sigma(3 1)= -5.13372495E+01
|
|
- sigma(3 3)= -2.40637758E+02 sigma(2 1)= -5.13372495E+01
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
- iomode 0
|
|
acell 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
|
|
amu 1.20110000E+01
|
|
bandpp 6
|
|
chksymtnons 0
|
|
densfor_pred 6
|
|
diemac 1.20000000E+01
|
|
ecut 1.50000000E+01 Hartree
|
|
enunit 2
|
|
etotal1 -1.0417943516E+01
|
|
fcart1 -2.3549079229E-01 -2.3549079229E-01 -2.3549079229E-01
|
|
2.3549079229E-01 2.3549079229E-01 2.3549079229E-01
|
|
- fftalg 402
|
|
- gpu_option 2
|
|
-invovl_blksliced 0
|
|
istwfk 2
|
|
jdtset 1
|
|
kptopt 0
|
|
P mkmem 1
|
|
natom 2
|
|
nband 12
|
|
ndtset 1
|
|
ngfft 18 18 18
|
|
ngfftdg 36 36 36
|
|
nkpt 1
|
|
- npband 2
|
|
nspden 2
|
|
nsppol 2
|
|
nstep 16
|
|
nsym 12
|
|
ntypat 1
|
|
occ 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
1.000000 1.000000 1.000000 1.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
paral_kgb 1
|
|
pawecutdg 5.00000000E+01 Hartree
|
|
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
|
|
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
|
|
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
|
|
spgroup 166
|
|
spinmagntarget 0.00000000E+00
|
|
strten1 -8.1791125432E-03 -8.1791125432E-03 -8.1791125432E-03
|
|
-1.7449179378E-03 -1.7449179378E-03 -1.7449179378E-03
|
|
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
|
|
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
|
|
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
|
|
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
|
|
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
|
|
tnons 0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
|
|
0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
|
|
0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
|
|
0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
|
|
0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
|
|
0.0000000 0.0000000 0.0000000 0.2200000 0.2200000 0.2200000
|
|
tolvrs 1.00000000E-28
|
|
typat 1 1
|
|
- useylm 1
|
|
- wfoptalg 114
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
8.1493290123E-01 8.1493290123E-01 8.1493290123E-01
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.5400000000E+00 1.5400000000E+00 1.5400000000E+00
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.2000000000E-01 2.2000000000E-01 2.2000000000E-01
|
|
znucl 6.00000
|
|
|
|
================================================================================
|
|
|
|
|
|
- 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] Large scale ab initio calculations based on three levels of parallelization
|
|
- F. Bottin, S. Leroux, A. Knyazev, G. Zerah, Comput. Mat. Science 42, 329, (2008).
|
|
- Comment: in case LOBPCG algorithm is used (wfoptalg=4/14/114).
|
|
- Strong suggestion to cite this paper in your publications.
|
|
- This paper is also available at http://www.arxiv.org/abs/0707.3405
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#bottin2008
|
|
-
|
|
- [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
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-
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- [5] Recent developments in the ABINIT software package.
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- Computer Phys. Comm. 205, 106 (2016).
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- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
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- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
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- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
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- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
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- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
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- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
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- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
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- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
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- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
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- B.Xu, A.Zhou, J.W.Zwanziger.
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- Comment: the fourth generic paper describing the ABINIT project.
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- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
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- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
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- The licence allows the authors to put it on the Web.
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- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
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-
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- Proc. 0 individual time (sec): cpu= 70.1 wall= 70.1
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================================================================================
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Calculation completed.
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.Delivered 1 WARNINGs and 2 COMMENTs to log file.
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+Overall time at end (sec) : cpu= 140.1 wall= 140.1
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