mirror of https://github.com/abinit/abinit.git
1097 lines
70 KiB
Plaintext
1097 lines
70 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 19h30 )
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- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI4/paral_t41_MPI4/t41.abi
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- output file -> t41_MPI4.abo
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- root for input files -> t41_MPI4i
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- root for output files -> t41_MPI4o
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Symmetries : space group P1 (# 1); Bravais aP (primitive triclinic)
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================================================================================
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Values of the parameters that define the memory need of the present run
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intxc = 0 ionmov = 12 iscf = 17 lmnmax = 18
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lnmax = 6 mgfft = 30 mpssoang = 3 mqgrid = 5000
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natom = 8 nloc_mem = 1 nspden = 1 nspinor = 1
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nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 1
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occopt = 3 xclevel = 1
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- mband = 200 mffmem = 1 mkmem = 1
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mpw = 242 nfft = 12150 nkpt = 1
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Pmy_natom= 4
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PAW method is used; the additional fine FFT grid is defined by:
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mgfftf= 100 nfftf = 500000
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================================================================================
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P This job should need less than 149.367 Mbytes of memory.
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Rough estimation (10% accuracy) of disk space for files :
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_ WF disk file : 1.479 Mbytes ; DEN or POT disk file : 3.817 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 1.5706000000E+01 1.5706000000E+01 1.5706000000E+01 Bohr
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amu 1.96966550E+02
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chkprim 0
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densfor_pred 6
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ecut 3.00000000E+00 Hartree
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enunit 2
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- fftalg 401
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ionmov 12
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istwfk 1
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ixc 7
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kpt 5.00000000E-01 5.00000000E-01 5.00000000E-01
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kptrlatt 1 0 0 0 1 0 0 0 1
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kptrlen 1.57060000E+01
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mdtemp 3.60000000E+03 3.60000000E+03
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P mkmem 1
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natom 8
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nband 200
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nctime 1
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ngfft 27 30 30
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ngfftdg 100 100 100
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nkpt 1
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nblock_lobpcg 100
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nloc_mem 1
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- npband 2
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- npfft 2
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nstep 2
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nsym 1
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ntime 2
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ntypat 1
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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 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 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 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 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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0.000000 0.000000
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occopt 3
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paral_kgb 1
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pawecutdg 5.00000000E+01 Hartree
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pawmixdg 1
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pawovlp -1.0000000000E+00
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shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
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spgroup 1
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toldfe 1.00000000E-07 Hartree
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tsmear 9.50078000E-03 Hartree
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typat 1 1 1 1 1 1 1 1
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useylm 1
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wfoptalg 4
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xangst 2.5519281028E+00 1.6114490279E+00 6.7508955038E-01
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5.7164224569E-01 1.5836187868E+00 2.6225793198E+00
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4.2417069474E-01 7.7354298178E+00 6.5395957668E-01
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4.5778293663E-01 7.7652284891E+00 4.6447782278E+00
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2.5539780247E+00 5.6604263485E+00 7.0838567183E-01
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2.5385689332E+00 3.6752451759E+00 2.7292285129E+00
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4.9147673203E-01 3.6296507615E+00 5.3736717260E-01
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6.0610092253E-01 5.8537778749E+00 6.8189973224E+00
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xcart 4.8224452251E+00 3.0451973397E+00 1.2757343654E+00
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1.0802472903E+00 2.9926058060E+00 4.9559566762E+00
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8.0156644665E-01 1.4617843876E+01 1.2358045019E+00
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8.6508437855E-01 1.4674155204E+01 8.7773587985E+00
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4.8263190160E+00 1.0696655594E+01 1.3386549162E+00
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4.7972000532E+00 6.9452068536E+00 5.1574944434E+00
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9.2875642423E-01 6.8590458972E+00 1.0154767890E+00
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1.1453647525E+00 1.1062037026E+01 1.2886037440E+01
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xred 3.0704477429E-01 1.9388751686E-01 8.1225924194E-02
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6.8779274821E-02 1.9053901732E-01 3.1554543972E-01
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5.1035683602E-02 9.3071717024E-01 7.8683592379E-02
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5.5079866201E-02 9.3430250883E-01 5.5885386467E-01
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3.0729141831E-01 6.8105536699E-01 8.5232071579E-02
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3.0543741584E-01 4.4220086932E-01 3.2837733626E-01
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5.9133861214E-02 4.3671500683E-01 6.4655341208E-02
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7.2925299406E-02 7.0431917906E-01 8.2045316696E-01
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znucl 79.00000
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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: 4, 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: 8, nkpt: 1, mband: 200, nsppol: 1, nspinor: 1, nspden: 1, mpw: 242, }
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cutoff_energies: {ecut: 3.0, pawecutdg: 50.0, }
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electrons: {nelect: 8.80000000E+01, charge: 0.00000000E+00, occopt: 3.00000000E+00, tsmear: 9.50078000E-03, }
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meta: {optdriver: 0, ionmov: 12, 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: Perdew-Wang 92 LSD fit to Ceperley-Alder data - ixc=7
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Citation for XC functional:
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J.P.Perdew and Y.Wang, PRB 45, 13244 (1992)
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 15.7060000 0.0000000 0.0000000 G(1)= 0.0636699 0.0000000 0.0000000
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R(2)= 0.0000000 15.7060000 0.0000000 G(2)= 0.0000000 0.0636699 0.0000000
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R(3)= 0.0000000 0.0000000 15.7060000 G(3)= 0.0000000 0.0000000 0.0636699
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Unit cell volume ucvol= 3.8743315E+03 bohr^3
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Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+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= 27 30 30
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ecut(hartree)= 3.000 => boxcut(ratio)= 2.12316
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Fine grid specifications (used for densities):
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getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 100 100 100
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ecut(hartree)= 50.000 => boxcut(ratio)= 2.00025
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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/Au.lda.atompaw
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- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Au.lda.atompaw
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- Paw atomic data for element Au - Generated by AtomPAW + AtomPAW2Abinit v3.2.1
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- 79.00000 11.00000 20071206 znucl, zion, pspdat
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7 7 2 0 1005 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
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Pseudopotential format is: paw4
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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= 2.50000000
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4 radial meshes are used:
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- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1005 , AA= 0.12544E-03 BB= 0.99099E-02
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- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1000 , AA= 0.12544E-03 BB= 0.99099E-02
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- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1079 , AA= 0.12544E-03 BB= 0.99099E-02
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- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size=1139 , AA= 0.12544E-03 BB= 0.99099E-02
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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 = 2.26412037
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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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Radial grid used for pseudo valence density 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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2.68631439E+04 ecore*ucvol(ha*bohr**3)
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--------------------------------------------------------------------------------
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_setup2: Arith. and geom. avg. npw (full set) are 242.000 242.000
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================================================================================
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=== [ionmov=12] Isokinetic ensemble molecular dynamics
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================================================================================
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--- Iteration: (1/2) Internal Cycle: (1/1)
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--------------------------------------------------------------------------------
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---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
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--- !BeginCycle
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iteration_state: {dtset: 1, itime: 1, icycle: 1, }
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solver: {iscf: 17, nstep: 2, nline: 4, wfoptalg: 4, }
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tolerances: {toldfe: 1.00E-07, }
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...
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iter Etot(hartree) deltaE(h) residm nres2
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ETOT 1 -267.83736647029 -2.678E+02 1.975E-03 5.530E+02
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ETOT 2 -264.66246074257 3.175E+00 1.437E-04 1.623E+01
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Cartesian components of stress tensor (hartree/bohr^3)
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sigma(1 1)= 5.09490928E-03 sigma(3 2)= -8.60484956E-05
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sigma(2 2)= 5.30265826E-03 sigma(3 1)= 1.91576984E-05
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sigma(3 3)= 5.32210356E-03 sigma(2 1)= 1.34474644E-05
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scprqt: WARNING -
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nstep= 2 was not enough SCF cycles to converge;
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maximum energy difference= 3.175E+00 exceeds toldfe= 1.000E-07
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--- !ResultsGS
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iteration_state: {dtset: 1, itime: 1, icycle: 1, }
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comment : Summary of ground state results
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lattice_vectors:
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- [ 15.7060000, 0.0000000, 0.0000000, ]
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- [ 0.0000000, 15.7060000, 0.0000000, ]
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- [ 0.0000000, 0.0000000, 15.7060000, ]
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lattice_lengths: [ 15.70600, 15.70600, 15.70600, ]
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lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
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lattice_volume: 3.8743315E+03
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convergence: {deltae: 3.175E+00, res2: 1.623E+01, residm: 1.437E-04, diffor: null, }
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etotal : -2.64662461E+02
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entropy : 0.00000000E+00
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fermie : -1.67737370E-01
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cartesian_stress_tensor: # hartree/bohr^3
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- [ 5.09490928E-03, 1.34474644E-05, 1.91576984E-05, ]
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- [ 1.34474644E-05, 5.30265826E-03, -8.60484956E-05, ]
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- [ 1.91576984E-05, -8.60484956E-05, 5.32210356E-03, ]
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pressure_GPa: -1.5416E+02
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xred :
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- [ 3.0704E-01, 1.9389E-01, 8.1226E-02, Au]
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- [ 6.8779E-02, 1.9054E-01, 3.1555E-01, Au]
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- [ 5.1036E-02, 9.3072E-01, 7.8684E-02, Au]
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- [ 5.5080E-02, 9.3430E-01, 5.5885E-01, Au]
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- [ 3.0729E-01, 6.8106E-01, 8.5232E-02, Au]
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- [ 3.0544E-01, 4.4220E-01, 3.2838E-01, Au]
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- [ 5.9134E-02, 4.3672E-01, 6.4655E-02, Au]
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- [ 7.2925E-02, 7.0432E-01, 8.2045E-01, Au]
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cartesian_forces: # hartree/bohr
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- [ -9.70939476E+00, -7.92870117E+02, 2.71831672E+01, ]
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- [ -9.15416679E+00, 6.42097221E+01, 2.69425437E+01, ]
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- [ -9.16556291E+00, 2.51673563E+02, -1.88936286E+02, ]
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- [ 6.56767112E+01, 6.42786381E+01, 2.70456220E+01, ]
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- [ -9.70346914E+00, 6.42133664E+01, 2.69587886E+01, ]
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- [ -9.54199083E+00, 2.19767703E+02, 2.68311461E+01, ]
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- [ -9.09270557E+00, 6.43071299E+01, 2.70016835E+01, ]
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- [ -9.30942117E+00, 6.44199957E+01, 2.69733352E+01, ]
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force_length_stats: {min: 7.02323846E+01, max: 7.93395374E+02, mean: 2.13371289E+02, }
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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 2.50000 8.58169605
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2 2.50000 8.86398467
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3 2.50000 8.75912682
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4 2.50000 8.95733813
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5 2.50000 8.61575777
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6 2.50000 8.70149050
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7 2.50000 8.76752213
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8 2.50000 8.96057801
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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 = 27.948981270929107
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Compensation charge over fine fft grid = 31.928440788208889
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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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0.56046 -2.30337 0.00004 0.00012 -0.00020 -0.00057 -0.00154 0.00266 0.00018 0.00023 -0.00019 -0.00011 ...
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-2.30337 10.69006 -0.00017 -0.00047 0.00079 0.00229 0.00628 -0.01050 -0.00030 -0.00046 0.00034 0.00018 ...
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0.00004 -0.00017 0.04941 0.00002 -0.00000 -0.67286 -0.00035 -0.00009 -0.00021 0.00006 -0.00001 -0.00000 ...
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0.00012 -0.00047 0.00002 0.04939 -0.00002 -0.00035 -0.67238 0.00025 -0.00000 0.00003 0.00007 -0.00022 ...
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-0.00020 0.00079 -0.00000 -0.00002 0.04940 -0.00009 0.00025 -0.67258 0.00003 -0.00000 0.00012 0.00008 ...
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-0.00057 0.00229 -0.67286 -0.00035 -0.00009 11.17814 0.00491 0.00171 0.00152 -0.00050 0.00012 0.00001 ...
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-0.00154 0.00628 -0.00035 -0.67238 0.00025 0.00491 11.17068 -0.00293 0.00001 -0.00026 -0.00058 0.00159 ...
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0.00266 -0.01050 -0.00009 0.00025 -0.67258 0.00171 -0.00293 11.17335 -0.00024 0.00001 -0.00089 -0.00056 ...
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0.00018 -0.00030 -0.00021 -0.00000 0.00003 0.00152 0.00001 -0.00024 -0.58608 -0.00005 0.00052 -0.00044 ...
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0.00023 -0.00046 0.00006 0.00003 -0.00000 -0.00050 -0.00026 0.00001 -0.00005 -0.58532 -0.00015 -0.00063 ...
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-0.00019 0.00034 -0.00001 0.00007 0.00012 0.00012 -0.00058 -0.00089 0.00052 -0.00015 -0.58429 0.00025 ...
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-0.00011 0.00018 -0.00000 -0.00022 0.00008 0.00001 0.00159 -0.00056 -0.00044 -0.00063 0.00025 -0.58478 ...
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... only 12 components have been written...
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Atom # 8
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0.56924 -2.33947 -0.00003 0.00004 -0.00002 0.00044 -0.00047 0.00023 -0.00003 -0.00048 0.00053 0.00019 ...
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-2.33947 10.83102 0.00013 -0.00014 0.00007 -0.00161 0.00186 -0.00100 0.00009 0.00061 -0.00083 -0.00041 ...
|
|
-0.00003 0.00013 0.04875 0.00001 -0.00001 -0.67021 0.00015 0.00008 0.00001 0.00001 0.00002 -0.00001 ...
|
|
0.00004 -0.00014 0.00001 0.04876 0.00002 0.00015 -0.67064 -0.00035 -0.00001 -0.00009 0.00004 0.00001 ...
|
|
-0.00002 0.00007 -0.00001 0.00002 0.04872 0.00008 -0.00035 -0.66956 -0.00007 -0.00001 0.00000 0.00001 ...
|
|
0.00044 -0.00161 -0.67021 0.00015 0.00008 11.19500 -0.00297 -0.00104 -0.00005 -0.00010 -0.00010 0.00003 ...
|
|
-0.00047 0.00186 0.00015 -0.67064 -0.00035 -0.00297 11.20164 0.00472 0.00003 0.00067 -0.00026 -0.00002 ...
|
|
0.00023 -0.00100 0.00008 -0.00035 -0.66956 -0.00104 0.00472 11.18540 0.00046 0.00003 0.00000 -0.00009 ...
|
|
-0.00003 0.00009 0.00001 -0.00001 -0.00007 -0.00005 0.00003 0.00046 -0.61341 -0.00015 -0.00011 0.00179 ...
|
|
-0.00048 0.00061 0.00001 -0.00009 -0.00001 -0.00010 0.00067 0.00003 -0.00015 -0.61724 0.00068 -0.00014 ...
|
|
0.00053 -0.00083 0.00002 0.00004 0.00000 -0.00010 -0.00026 0.00000 -0.00011 0.00068 -0.61579 0.00001 ...
|
|
0.00019 -0.00041 -0.00001 0.00001 0.00001 0.00003 -0.00002 -0.00009 0.00179 -0.00014 0.00001 -0.61576 ...
|
|
... only 12 components have been written...
|
|
|
|
Total pseudopotential strength Dij (eV):
|
|
Atom # 1
|
|
15.25092 -62.67796 0.00116 0.00316 -0.00531 -0.01545 -0.04197 0.07236 0.00492 0.00639 -0.00527 -0.00309 ...
|
|
-62.67796 290.89140 -0.00460 -0.01266 0.02149 0.06236 0.17094 -0.28571 -0.00828 -0.01259 0.00932 0.00484 ...
|
|
0.00116 -0.00460 1.34442 0.00058 -0.00008 -18.30952 -0.00963 -0.00241 -0.00575 0.00172 -0.00040 -0.00010 ...
|
|
0.00316 -0.01266 0.00058 1.34399 -0.00055 -0.00963 -18.29646 0.00670 -0.00010 0.00094 0.00186 -0.00604 ...
|
|
-0.00531 0.02149 -0.00008 -0.00055 1.34428 -0.00241 0.00670 -18.30172 0.00087 -0.00010 0.00321 0.00221 ...
|
|
-0.01545 0.06236 -18.30952 -0.00963 -0.00241 304.17266 0.13354 0.04666 0.04140 -0.01356 0.00335 0.00036 ...
|
|
-0.04197 0.17094 -0.00963 -18.29646 0.00670 0.13354 303.96959 -0.07980 0.00036 -0.00698 -0.01574 0.04316 ...
|
|
0.07236 -0.28571 -0.00241 0.00670 -18.30172 0.04666 -0.07980 304.04227 -0.00660 0.00036 -0.02424 -0.01512 ...
|
|
0.00492 -0.00828 -0.00575 -0.00010 0.00087 0.04140 0.00036 -0.00660 -15.94811 -0.00148 0.01407 -0.01184 ...
|
|
0.00639 -0.01259 0.00172 0.00094 -0.00010 -0.01356 -0.00698 0.00036 -0.00148 -15.92746 -0.00396 -0.01708 ...
|
|
-0.00527 0.00932 -0.00040 0.00186 0.00321 0.00335 -0.01574 -0.02424 0.01407 -0.00396 -15.89931 0.00670 ...
|
|
-0.00309 0.00484 -0.00010 -0.00604 0.00221 0.00036 0.04316 -0.01512 -0.01184 -0.01708 0.00670 -15.91269 ...
|
|
... only 12 components have been written...
|
|
Atom # 8
|
|
15.48991 -63.66022 -0.00081 0.00102 -0.00043 0.01189 -0.01279 0.00613 -0.00079 -0.01309 0.01448 0.00520 ...
|
|
-63.66022 294.72708 0.00348 -0.00388 0.00190 -0.04390 0.05065 -0.02723 0.00235 0.01666 -0.02269 -0.01105 ...
|
|
-0.00081 0.00348 1.32655 0.00036 -0.00017 -18.23730 0.00395 0.00214 0.00018 0.00037 0.00064 -0.00014 ...
|
|
0.00102 -0.00388 0.00036 1.32678 0.00064 0.00395 -18.24905 -0.00950 -0.00014 -0.00237 0.00099 0.00025 ...
|
|
-0.00043 0.00190 -0.00017 0.00064 1.32581 0.00214 -0.00950 -18.21978 -0.00193 -0.00014 0.00007 0.00030 ...
|
|
0.01189 -0.04390 -18.23730 0.00395 0.00214 304.63134 -0.08087 -0.02841 -0.00130 -0.00270 -0.00279 0.00091 ...
|
|
-0.01279 0.05065 0.00395 -18.24905 -0.00950 -0.08087 304.81203 0.12845 0.00091 0.01827 -0.00710 -0.00047 ...
|
|
0.00613 -0.02723 0.00214 -0.00950 -18.21978 -0.02841 0.12845 304.37020 0.01249 0.00091 0.00005 -0.00253 ...
|
|
-0.00079 0.00235 0.00018 -0.00014 -0.00193 -0.00130 0.00091 0.01249 -16.69185 -0.00409 -0.00300 0.04867 ...
|
|
-0.01309 0.01666 0.00037 -0.00237 -0.00014 -0.00270 0.01827 0.00091 -0.00409 -16.79582 0.01855 -0.00369 ...
|
|
0.01448 -0.02269 0.00064 0.00099 0.00007 -0.00279 -0.00710 0.00005 -0.00300 0.01855 -16.75653 0.00028 ...
|
|
0.00520 -0.01105 -0.00014 0.00025 0.00030 0.00091 -0.00047 -0.00253 0.04867 -0.00369 0.00028 -16.75569 ...
|
|
... only 12 components have been written...
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1
|
|
0.80568 -0.03096 0.07173 0.13347 -0.24852 -0.00034 -0.00088 0.00220 -0.00793 -0.03003 0.05542 0.02667 ...
|
|
-0.03096 0.00156 -0.00292 -0.00327 0.00755 0.00007 0.00012 -0.00014 -0.00204 0.00344 -0.00277 -0.00512 ...
|
|
0.07173 -0.00292 0.19056 0.04643 -0.00157 -0.00315 -0.00118 -0.00039 -0.05783 0.01981 -0.01665 0.01120 ...
|
|
0.13347 -0.00327 0.04643 0.20089 -0.06389 -0.00116 -0.00141 -0.00039 0.00764 0.02526 0.03469 -0.05124 ...
|
|
-0.24852 0.00755 -0.00157 -0.06389 0.21464 -0.00065 -0.00046 -0.00225 0.02713 0.00984 0.02247 0.04310 ...
|
|
-0.00034 0.00007 -0.00315 -0.00116 -0.00065 0.00039 0.00006 0.00004 -0.00236 0.00155 0.00031 0.00015 ...
|
|
-0.00088 0.00012 -0.00118 -0.00141 -0.00046 0.00006 0.00019 0.00001 -0.00011 0.00130 0.00116 -0.00076 ...
|
|
0.00220 -0.00014 -0.00039 -0.00039 -0.00225 0.00004 0.00001 0.00022 0.00052 0.00033 0.00072 0.00120 ...
|
|
-0.00793 -0.00204 -0.05783 0.00764 0.02713 -0.00236 -0.00011 0.00052 1.90776 -0.01483 -0.00434 -0.00273 ...
|
|
-0.03003 0.00344 0.01981 0.02526 0.00984 0.00155 0.00130 0.00033 -0.01483 1.93909 -0.01034 -0.01002 ...
|
|
0.05542 -0.00277 -0.01665 0.03469 0.02247 0.00031 0.00116 0.00072 -0.00434 -0.01034 1.96784 0.01796 ...
|
|
0.02667 -0.00512 0.01120 -0.05124 0.04310 0.00015 -0.00076 0.00120 -0.00273 -0.01002 0.01796 1.93310 ...
|
|
... only 12 components have been written...
|
|
Atom # 8
|
|
1.23223 -0.06588 0.06531 0.07583 0.01745 0.00107 0.00001 -0.00060 0.00136 0.06066 -0.04180 -0.03430 ...
|
|
-0.06588 0.00382 -0.00274 -0.00120 0.00001 0.00002 -0.00004 0.00007 -0.00070 -0.00425 0.00412 0.00373 ...
|
|
0.06531 -0.00274 0.26132 -0.05413 -0.01936 -0.00415 0.00161 -0.00000 -0.01802 0.02521 0.02006 -0.00392 ...
|
|
0.07583 -0.00120 -0.05413 0.28143 0.04640 0.00203 -0.00517 -0.00094 0.00145 0.08946 -0.00239 -0.00400 ...
|
|
0.01745 0.00001 -0.01936 0.04640 0.08117 0.00027 -0.00108 -0.00137 -0.00261 -0.00153 0.00291 0.02808 ...
|
|
0.00107 0.00002 -0.00415 0.00203 0.00027 0.00037 -0.00009 0.00002 -0.00005 0.00051 0.00030 -0.00003 ...
|
|
0.00001 -0.00004 0.00161 -0.00517 -0.00108 -0.00009 0.00049 0.00007 -0.00001 0.00213 0.00093 0.00118 ...
|
|
-0.00060 0.00007 -0.00000 -0.00094 -0.00137 0.00002 0.00007 0.00017 0.00041 0.00019 0.00017 0.00103 ...
|
|
0.00136 -0.00070 -0.01802 0.00145 -0.00261 -0.00005 -0.00001 0.00041 1.98928 0.00679 0.00201 -0.00140 ...
|
|
0.06066 -0.00425 0.02521 0.08946 -0.00153 0.00051 0.00213 0.00019 0.00679 1.88371 0.00544 0.00898 ...
|
|
-0.04180 0.00412 0.02006 -0.00239 0.00291 0.00030 0.00093 0.00017 0.00201 0.00544 2.01063 -0.00097 ...
|
|
-0.03430 0.00373 -0.00392 -0.00400 0.02808 -0.00003 0.00118 0.00103 -0.00140 0.00898 -0.00097 1.96573 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
4.82244522505999E+00 3.04519733974338E+00 1.27573436538875E+00
|
|
1.08024729034305E+00 2.99260580602288E+00 4.95595667624474E+00
|
|
8.01566446654498E-01 1.46178438757658E+01 1.23580450190604E+00
|
|
8.65084378547967E-01 1.46741552037001E+01 8.77735879850388E+00
|
|
4.82631901603937E+00 1.06966555939913E+01 1.33865491621196E+00
|
|
4.79720005315542E+00 6.94520685356856E+00 5.15749444335699E+00
|
|
9.28756424225867E-01 6.85904589724541E+00 1.01547678901255E+00
|
|
1.14536475247145E+00 1.10620370262861E+01 1.28860374403000E+01
|
|
Reduced coordinates (xred)
|
|
3.07044774293900E-01 1.93887516856194E-01 8.12259241938591E-02
|
|
6.87792748212814E-02 1.90539017319679E-01 3.15545439720154E-01
|
|
5.10356836020946E-02 9.30717170238495E-01 7.86835923790932E-02
|
|
5.50798662006855E-02 9.34302508831024E-01 5.58853864669800E-01
|
|
3.07291418313980E-01 6.81055366992951E-01 8.52320715785027E-02
|
|
3.05437415838242E-01 4.42200869321823E-01 3.28377336263657E-01
|
|
5.91338612139225E-02 4.36715006828308E-01 6.46553412079811E-02
|
|
7.29252994060516E-02 7.04319179058075E-01 8.20453166961670E-01
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.92870E+02 1.83334E+02 (free atoms)
|
|
-9.70939476338792E+00 -7.92870117422768E+02 2.71831672412185E+01
|
|
-9.15416678638415E+00 6.42097220798335E+01 2.69425437432105E+01
|
|
-9.16556291221473E+00 2.51673562664958E+02 -1.88936286421041E+02
|
|
6.56767111780887E+01 6.42786380916965E+01 2.70456219661860E+01
|
|
-9.70346914429694E+00 6.42133664339280E+01 2.69587885620698E+01
|
|
-9.54199082839072E+00 2.19767702558514E+02 2.68311461494420E+01
|
|
-9.09270557110677E+00 6.43071298849345E+01 2.70016835316092E+01
|
|
-9.30942117230749E+00 6.44199957089041E+01 2.69733352273050E+01
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
1.52495754153771E+02 1.24528180642420E+04 -4.26938824690578E+02
|
|
1.43775343546950E+02 -1.00847789498586E+03 -4.23159592030864E+02
|
|
1.43954331099245E+02 -3.95278497521583E+03 2.96743331452887E+03
|
|
-1.03151842576306E+03 -1.00956028986818E+03 -4.24778538600917E+02
|
|
1.52402686380328E+02 -1.00853513321127E+03 -4.23414733155868E+02
|
|
1.49866507950705E+02 -3.45167153638401E+03 -4.21409981423135E+02
|
|
1.42810033699803E+02 -1.01000778197278E+03 -4.24088441547455E+02
|
|
1.46213768932261E+02 -1.01178045260405E+03 -4.23643203080052E+02
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
Kinetic energy of ions (ekin) [Ha]= 0.00000000000000E+00
|
|
Total energy (etotal) [Ha]= -2.64662460742571E+02
|
|
|
|
--- Iteration: (2/2) Internal Cycle: (1/1)
|
|
--------------------------------------------------------------------------------
|
|
|
|
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, itime: 2, icycle: 1, }
|
|
solver: {iscf: 17, nstep: 2, nline: 4, wfoptalg: 4, }
|
|
tolerances: {toldfe: 1.00E-07, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm nres2
|
|
ETOT 1 -264.95519552837 -2.650E+02 1.112E-04 4.287E+01
|
|
ETOT 2 -264.81251418814 1.427E-01 4.471E-05 9.296E+00
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 5.48790941E-03 sigma(3 2)= -9.09728107E-05
|
|
sigma(2 2)= 5.60195712E-03 sigma(3 1)= 1.22701025E-05
|
|
sigma(3 3)= 5.62146515E-03 sigma(2 1)= -2.60370778E-06
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 2 was not enough SCF cycles to converge;
|
|
maximum energy difference= 1.427E-01 exceeds toldfe= 1.000E-07
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, itime: 2, icycle: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 15.7060000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 15.7060000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 15.7060000, ]
|
|
lattice_lengths: [ 15.70600, 15.70600, 15.70600, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 3.8743315E+03
|
|
convergence: {deltae: 1.427E-01, res2: 9.296E+00, residm: 4.471E-05, diffor: null, }
|
|
etotal : -2.64812514E+02
|
|
entropy : 0.00000000E+00
|
|
fermie : -1.74506720E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 5.48790941E-03, -2.60370778E-06, 1.22701025E-05, ]
|
|
- [ -2.60370778E-06, 5.60195712E-03, -9.09728107E-05, ]
|
|
- [ 1.22701025E-05, -9.09728107E-05, 5.62146515E-03, ]
|
|
pressure_GPa: -1.6389E+02
|
|
xred :
|
|
- [ 3.0699E-01, 1.8941E-01, 8.1379E-02, Au]
|
|
- [ 6.8728E-02, 1.9090E-01, 3.1570E-01, Au]
|
|
- [ 5.0984E-02, 9.3214E-01, 7.7616E-02, Au]
|
|
- [ 5.5451E-02, 9.3467E-01, 5.5901E-01, Au]
|
|
- [ 3.0724E-01, 6.8142E-01, 8.5384E-02, Au]
|
|
- [ 3.0538E-01, 4.4344E-01, 3.2853E-01, Au]
|
|
- [ 5.9082E-02, 4.3708E-01, 6.4808E-02, Au]
|
|
- [ 7.2873E-02, 7.0468E-01, 8.2061E-01, Au]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -4.29276273E+00, -8.06632883E+00, 1.24940151E+01, ]
|
|
- [ -2.14230076E+02, 1.14233820E+01, -1.85257164E+02, ]
|
|
- [ 2.34656508E+02, 1.53306685E+02, 1.24010640E+01, ]
|
|
- [ 6.51747642E+01, 1.88929764E+01, 5.00383152E+01, ]
|
|
- [ -4.25023851E+00, -8.17113718E+00, 1.24515906E+01, ]
|
|
- [ -4.16330377E+00, -8.06751954E+00, 1.22909899E+01, ]
|
|
- [ -4.49757669E+02, -1.86727126E+02, -9.35960767E+01, ]
|
|
- [ 3.76862777E+02, 2.74090680E+01, 1.79177266E+02, ]
|
|
force_length_stats: {min: 1.52802618E+01, max: 4.95892333E+02, mean: 2.01082925E+02, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.50000 8.76412440
|
|
2 2.50000 8.70150250
|
|
3 2.50000 8.67974494
|
|
4 2.50000 9.46321154
|
|
5 2.50000 8.80785316
|
|
6 2.50000 8.83131066
|
|
7 2.50000 8.71503724
|
|
8 2.50000 8.92218934
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 31.230647667904108
|
|
Compensation charge over fine fft grid = 32.260469220410862
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1
|
|
0.56920 -2.33320 0.00009 0.00005 -0.00004 -0.00122 -0.00103 0.00130 -0.00000 0.00009 -0.00019 -0.00010 ...
|
|
-2.33320 10.78821 -0.00036 -0.00028 0.00033 0.00459 0.00486 -0.00706 -0.00001 -0.00018 0.00036 0.00018 ...
|
|
0.00009 -0.00036 0.05060 0.00001 -0.00000 -0.68714 -0.00017 0.00003 -0.00006 0.00008 -0.00007 -0.00001 ...
|
|
0.00005 -0.00028 0.00001 0.05056 -0.00002 -0.00017 -0.68653 0.00021 -0.00001 0.00014 0.00009 -0.00006 ...
|
|
-0.00004 0.00033 -0.00000 -0.00002 0.05060 0.00003 0.00021 -0.68709 0.00013 -0.00001 0.00004 0.00008 ...
|
|
-0.00122 0.00459 -0.68714 -0.00017 0.00003 11.33057 0.00227 -0.00025 0.00108 -0.00090 0.00052 0.00002 ...
|
|
-0.00103 0.00486 -0.00017 -0.68653 0.00021 0.00227 11.32242 -0.00268 0.00002 -0.00098 -0.00097 0.00107 ...
|
|
0.00130 -0.00706 0.00003 0.00021 -0.68709 -0.00025 -0.00268 11.32975 -0.00094 0.00002 -0.00062 -0.00088 ...
|
|
-0.00000 -0.00001 -0.00006 -0.00001 0.00013 0.00108 0.00002 -0.00094 -0.60967 0.00006 -0.00003 -0.00013 ...
|
|
0.00009 -0.00018 0.00008 0.00014 -0.00001 -0.00090 -0.00098 0.00002 0.00006 -0.60912 -0.00011 -0.00002 ...
|
|
-0.00019 0.00036 -0.00007 0.00009 0.00004 0.00052 -0.00097 -0.00062 -0.00003 -0.00011 -0.60859 0.00015 ...
|
|
-0.00010 0.00018 -0.00001 -0.00006 0.00008 0.00002 0.00107 -0.00088 -0.00013 -0.00002 0.00015 -0.60891 ...
|
|
... only 12 components have been written...
|
|
Atom # 8
|
|
0.56821 -2.33115 -0.00019 -0.00021 -0.00001 0.00255 0.00309 0.00027 -0.00003 -0.00028 0.00043 0.00029 ...
|
|
-2.33115 10.77735 0.00075 0.00092 0.00008 -0.00944 -0.01239 -0.00131 0.00002 0.00028 -0.00073 -0.00052 ...
|
|
-0.00019 0.00075 0.04885 0.00001 0.00000 -0.67071 0.00006 -0.00001 0.00000 -0.00029 0.00019 0.00000 ...
|
|
-0.00021 0.00092 0.00001 0.04888 0.00002 0.00006 -0.67127 -0.00041 0.00000 -0.00034 -0.00030 0.00001 ...
|
|
-0.00001 0.00008 0.00000 0.00002 0.04883 -0.00001 -0.00041 -0.67012 -0.00033 0.00000 0.00001 -0.00026 ...
|
|
0.00255 -0.00944 -0.67071 0.00006 -0.00001 11.17287 -0.00126 0.00011 0.00003 0.00207 -0.00124 -0.00000 ...
|
|
0.00309 -0.01239 0.00006 -0.67127 -0.00041 -0.00126 11.18054 0.00563 -0.00000 0.00242 0.00221 0.00003 ...
|
|
0.00027 -0.00131 -0.00001 -0.00041 -0.67012 0.00011 0.00563 11.16425 0.00230 -0.00000 -0.00006 0.00195 ...
|
|
-0.00003 0.00002 0.00000 0.00000 -0.00033 0.00003 -0.00000 0.00230 -0.62966 -0.00041 -0.00013 0.00129 ...
|
|
-0.00028 0.00028 -0.00029 -0.00034 0.00000 0.00207 0.00242 -0.00000 -0.00041 -0.63294 0.00039 0.00012 ...
|
|
0.00043 -0.00073 0.00019 -0.00030 0.00001 -0.00124 0.00221 -0.00006 -0.00013 0.00039 -0.63106 -0.00022 ...
|
|
0.00029 -0.00052 0.00000 0.00001 -0.00026 -0.00000 0.00003 0.00195 0.00129 0.00012 -0.00022 -0.63113 ...
|
|
... only 12 components have been written...
|
|
|
|
Total pseudopotential strength Dij (eV):
|
|
Atom # 1
|
|
15.48866 -63.48969 0.00250 0.00134 -0.00100 -0.03319 -0.02802 0.03536 -0.00008 0.00257 -0.00513 -0.00265 ...
|
|
-63.48969 293.56216 -0.00973 -0.00754 0.00903 0.12479 0.13230 -0.19199 -0.00026 -0.00487 0.00980 0.00483 ...
|
|
0.00250 -0.00973 1.37676 0.00032 -0.00009 -18.69804 -0.00466 0.00076 -0.00174 0.00230 -0.00197 -0.00014 ...
|
|
0.00134 -0.00754 0.00032 1.37569 -0.00043 -0.00466 -18.68144 0.00567 -0.00014 0.00379 0.00236 -0.00171 ...
|
|
-0.00100 0.00903 -0.00009 -0.00043 1.37678 0.00076 0.00567 -18.69664 0.00359 -0.00014 0.00096 0.00230 ...
|
|
-0.03319 0.12479 -18.69804 -0.00466 0.00076 308.32053 0.06164 -0.00689 0.02945 -0.02438 0.01417 0.00056 ...
|
|
-0.02802 0.13230 -0.00466 -18.68144 0.00567 0.06164 308.09875 -0.07282 0.00056 -0.02667 -0.02644 0.02908 ...
|
|
0.03536 -0.19199 0.00076 0.00567 -18.69664 -0.00689 -0.07282 308.29821 -0.02551 0.00056 -0.01679 -0.02408 ...
|
|
-0.00008 -0.00026 -0.00174 -0.00014 0.00359 0.02945 0.00056 -0.02551 -16.58985 0.00156 -0.00081 -0.00364 ...
|
|
0.00257 -0.00487 0.00230 0.00379 -0.00014 -0.02438 -0.02667 0.00056 0.00156 -16.57490 -0.00308 -0.00053 ...
|
|
-0.00513 0.00980 -0.00197 0.00236 0.00096 0.01417 -0.02644 -0.01679 -0.00081 -0.00308 -16.56046 0.00417 ...
|
|
-0.00265 0.00483 -0.00014 -0.00171 0.00230 0.00056 0.02908 -0.02408 -0.00364 -0.00053 0.00417 -16.56937 ...
|
|
... only 12 components have been written...
|
|
Atom # 8
|
|
15.46186 -63.43373 -0.00507 -0.00582 -0.00037 0.06935 0.08403 0.00724 -0.00069 -0.00756 0.01158 0.00783 ...
|
|
-63.43373 293.26658 0.02036 0.02501 0.00214 -0.25679 -0.33717 -0.03561 0.00055 0.00752 -0.01984 -0.01424 ...
|
|
-0.00507 0.02036 1.32933 0.00023 0.00006 -18.25093 0.00175 -0.00033 0.00003 -0.00780 0.00503 0.00002 ...
|
|
-0.00582 0.02501 0.00023 1.33016 0.00066 0.00175 -18.26605 -0.01111 0.00002 -0.00922 -0.00825 0.00014 ...
|
|
-0.00037 0.00214 0.00006 0.00066 1.32865 -0.00033 -0.01111 -18.23500 -0.00909 0.00002 0.00014 -0.00709 ...
|
|
0.06935 -0.25679 -18.25093 0.00175 -0.00033 304.02921 -0.03435 0.00292 0.00083 0.05643 -0.03383 -0.00002 ...
|
|
0.08403 -0.33717 0.00175 -18.26605 -0.01111 -0.03435 304.23797 0.15314 -0.00002 0.06598 0.06013 0.00082 ...
|
|
0.00724 -0.03561 -0.00033 -0.01111 -18.23500 0.00292 0.15314 303.79461 0.06265 -0.00002 -0.00155 0.05304 ...
|
|
-0.00069 0.00055 0.00003 0.00002 -0.00909 0.00083 -0.00002 0.06265 -17.13400 -0.01126 -0.00344 0.03505 ...
|
|
-0.00756 0.00752 -0.00780 -0.00922 0.00002 0.05643 0.06598 -0.00002 -0.01126 -17.22322 0.01057 0.00339 ...
|
|
0.01158 -0.01984 0.00503 -0.00825 0.00014 -0.03383 0.06013 -0.00155 -0.00344 0.01057 -17.17200 -0.00590 ...
|
|
0.00783 -0.01424 0.00002 0.00014 -0.00709 -0.00002 0.00082 0.05304 0.03505 0.00339 -0.00590 -17.17403 ...
|
|
... only 12 components have been written...
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1
|
|
0.87112 -0.04093 0.04778 0.12492 -0.23114 -0.00015 -0.00071 0.00181 -0.01135 -0.03184 0.03467 0.03491 ...
|
|
-0.04093 0.00231 -0.00184 -0.00392 0.00922 0.00002 0.00013 -0.00015 0.00003 0.00322 -0.00223 -0.00549 ...
|
|
0.04778 -0.00184 0.16910 0.04197 0.00415 -0.00311 -0.00104 -0.00043 -0.01027 0.00282 -0.00686 0.00568 ...
|
|
0.12492 -0.00392 0.04197 0.17118 -0.06078 -0.00089 -0.00118 -0.00032 0.00279 0.01409 0.02419 -0.01277 ...
|
|
-0.23114 0.00922 0.00415 -0.06078 0.18568 -0.00081 -0.00047 -0.00199 0.01163 0.00157 -0.00206 0.02913 ...
|
|
-0.00015 0.00002 -0.00311 -0.00089 -0.00081 0.00044 0.00007 0.00002 -0.00334 0.00167 0.00036 0.00019 ...
|
|
-0.00071 0.00013 -0.00104 -0.00118 -0.00047 0.00007 0.00021 0.00001 -0.00002 0.00097 0.00136 -0.00177 ...
|
|
0.00181 -0.00015 -0.00043 -0.00032 -0.00199 0.00002 0.00001 0.00025 0.00029 0.00027 0.00135 0.00145 ...
|
|
-0.01135 0.00003 -0.01027 0.00279 0.01163 -0.00334 -0.00002 0.00029 1.95254 -0.00854 0.00026 -0.00134 ...
|
|
-0.03184 0.00322 0.00282 0.01409 0.00157 0.00167 0.00097 0.00027 -0.00854 1.97394 -0.00521 -0.00625 ...
|
|
0.03467 -0.00223 -0.00686 0.02419 -0.00206 0.00036 0.00136 0.00135 0.00026 -0.00521 1.99648 0.01295 ...
|
|
0.03491 -0.00549 0.00568 -0.01277 0.02913 0.00019 -0.00177 0.00145 -0.00134 -0.00625 0.01295 1.96673 ...
|
|
... only 12 components have been written...
|
|
Atom # 8
|
|
1.07720 -0.06461 0.03468 0.10800 0.03065 0.00218 -0.00054 -0.00075 -0.00017 0.05461 -0.03611 -0.03012 ...
|
|
-0.06461 0.00421 -0.00069 -0.00556 -0.00085 -0.00004 0.00002 0.00008 -0.00054 -0.00520 0.00451 0.00308 ...
|
|
0.03468 -0.00069 0.18390 -0.05208 -0.01294 -0.00263 0.00113 -0.00009 -0.01076 0.03130 0.02428 -0.00726 ...
|
|
0.10800 -0.00556 -0.05208 0.21755 0.03792 0.00172 -0.00337 -0.00072 0.00128 0.07525 -0.01425 0.00418 ...
|
|
0.03065 -0.00085 -0.01294 0.03792 0.05958 0.00027 -0.00083 -0.00081 -0.00964 -0.00026 -0.00426 0.01687 ...
|
|
0.00218 -0.00004 -0.00263 0.00172 0.00027 0.00036 -0.00009 0.00002 -0.00012 0.00129 -0.00023 -0.00003 ...
|
|
-0.00054 0.00002 0.00113 -0.00337 -0.00083 -0.00009 0.00048 0.00007 -0.00005 0.00302 0.00195 0.00105 ...
|
|
-0.00075 0.00008 -0.00009 -0.00072 -0.00081 0.00002 0.00007 0.00017 0.00123 0.00010 0.00023 0.00203 ...
|
|
-0.00017 -0.00054 -0.01076 0.00128 -0.00964 -0.00012 -0.00005 0.00123 2.00112 0.00722 0.00136 -0.00077 ...
|
|
0.05461 -0.00520 0.03130 0.07525 -0.00026 0.00129 0.00302 0.00010 0.00722 1.90339 0.00346 0.00720 ...
|
|
-0.03611 0.00451 0.02428 -0.01425 -0.00426 -0.00023 0.00195 0.00023 0.00136 0.00346 2.02157 0.00112 ...
|
|
-0.03012 0.00308 -0.00726 0.00418 0.01687 -0.00003 0.00105 0.00203 -0.00077 0.00720 0.00112 1.98016 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
|
|
---OUTPUT-----------------------------------------------------------------------
|
|
|
|
Cartesian coordinates (xcart) [bohr]
|
|
4.82158374459127E+00 2.97484876117246E+00 1.27814623226890E+00
|
|
1.07943507330110E+00 2.99830290896508E+00 4.95834719344771E+00
|
|
8.00753218474361E-01 1.46401739863455E+01 1.21904084932522E+00
|
|
8.70911642276368E-01 1.46798584213178E+01 8.77975846147525E+00
|
|
4.82545806133001E+00 1.07023530202842E+01 1.34104687476061E+00
|
|
4.79635342584943E+00 6.96470606933045E+00 5.15987507664303E+00
|
|
9.27949660421512E-01 6.86475164283976E+00 1.01787255348107E+00
|
|
1.14453876025356E+00 1.10677527860683E+01 1.28884306895231E+01
|
|
Reduced coordinates (xred)
|
|
3.06989923888404E-01 1.89408427427255E-01 8.13794876014838E-02
|
|
6.87275610149686E-02 1.90901751494020E-01 3.15697643795219E-01
|
|
5.09839054166791E-02 9.32138926928910E-01 7.76162517079600E-02
|
|
5.54508877038309E-02 9.34665632326357E-01 5.59006651055345E-01
|
|
3.07236601383548E-01 6.81418121755011E-01 8.53843674239533E-02
|
|
3.05383511132652E-01 4.43442383123039E-01 3.28528911030373E-01
|
|
5.90824946148932E-02 4.37078291279751E-01 6.48078793761027E-02
|
|
7.28727085351812E-02 7.04683101112207E-01 8.20605544984280E-01
|
|
Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.49758E+02 1.56482E+02 (free atoms)
|
|
-4.29276273359026E+00 -8.06632882795192E+00 1.24940151102640E+01
|
|
-2.14230075585666E+02 1.14233819990418E+01 -1.85257164415966E+02
|
|
2.34656508111562E+02 1.53306685066173E+02 1.24010640211549E+01
|
|
6.51747641939981E+01 1.88929764366702E+01 5.00383152054228E+01
|
|
-4.25023850582731E+00 -8.17113717783202E+00 1.24515905506572E+01
|
|
-4.16330377379716E+00 -8.06751953732610E+00 1.22909898644733E+01
|
|
-4.49757668542919E+02 -1.86727125909908E+02 -9.35960766824479E+01
|
|
3.76862776836239E+02 2.74090679511330E+01 1.79177266346442E+02
|
|
Gradient of E wrt nuclear positions in reduced coordinates (gred)
|
|
6.74221314937687E+01 1.26689760571813E+02 -1.96231001321806E+02
|
|
3.36469756714848E+03 -1.79415637676951E+02 2.90964902431716E+03
|
|
-3.68551511640020E+03 -2.40783479564932E+03 -1.94771111516259E+02
|
|
-1.02363484643093E+03 -2.96733087914341E+02 -7.85901778616371E+02
|
|
6.67542459725237E+01 1.28335880515030E+02 -1.95564681188622E+02
|
|
6.53888490712581E+01 1.26708461853244E+02 -1.93042286811418E+02
|
|
7.06389394213508E+03 2.93273623954102E+03 1.47001998037453E+03
|
|
-5.91900677298997E+03 -4.30486821240495E+02 -2.81415814523721E+03
|
|
Cartesian velocities (vel) [bohr*Ha/hbar]; max,rms= 4.70339E-04 1.62666E-04 (free atoms)
|
|
-3.49747511986380E-05 -3.79342810572000E-05 -2.10865084321922E-06
|
|
6.21516403317172E-05 2.74687921055581E-05 9.64390511418482E-05
|
|
1.69222607549213E-04 7.43222451851053E-05 -1.49886781638190E-05
|
|
-7.35818820383585E-05 1.90391153752282E-04 -3.37553173068704E-05
|
|
3.23119214786181E-05 -3.74898073326898E-04 -3.80908297840455E-05
|
|
-7.83869298923638E-05 -3.49118695883391E-04 -1.77314511084754E-04
|
|
-3.66396612315236E-05 4.70338865197666E-04 7.57100606722028E-05
|
|
-4.01029449986647E-05 -5.70005973122550E-07 9.41088753686571E-05
|
|
Kinetic energy of ions (ekin) [Ha]= 1.14005355110227E-01
|
|
Total energy (etotal) [Ha]= -2.64812514188135E+02
|
|
|
|
Difference of energy with previous step (new-old):
|
|
Absolute (Ha)=-1.50053E-01
|
|
Relative =-5.66801E-04
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 21.520E-07; max= 44.706E-06
|
|
reduced coordinates (array xred) for 8 atoms
|
|
0.306989923888 0.189408427427 0.081379487601
|
|
0.068727561015 0.190901751494 0.315697643795
|
|
0.050983905417 0.932138926929 0.077616251708
|
|
0.055450887704 0.934665632326 0.559006651055
|
|
0.307236601384 0.681418121755 0.085384367424
|
|
0.305383511133 0.443442383123 0.328528911030
|
|
0.059082494615 0.437078291280 0.064807879376
|
|
0.072872708535 0.704683101112 0.820605544984
|
|
rms dE/dt= 2.4617E+03; max dE/dt= 6.9980E+03; dE/dt below (all hartree)
|
|
1 1.493789570815 -0.863795407785 -1.600621557050
|
|
2 3298.769225225522 -306.969193656548 3104.279404081917
|
|
3 -3751.443458323154 -2535.388351628914 -0.140731751504
|
|
4 -1089.563188353887 -424.286643893939 -591.271398851615
|
|
5 0.825904049570 0.782324535432 -0.934301423866
|
|
6 -0.539492851695 -0.845094126354 1.588092953338
|
|
7 6997.965600212126 2805.182683561419 1664.650360139282
|
|
8 -5984.935114912924 -558.040377220093 -2619.527765472455
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 2.55147222694573 1.57422216341466 0.67636585536188
|
|
2 0.57121243894362 1.58663356387342 2.62384432704872
|
|
3 0.42374035292172 7.74724640336622 0.64508863380310
|
|
4 0.46086659178834 7.76824650188933 4.64604807473791
|
|
5 2.55352242706273 5.66344129661875 0.70965144177416
|
|
6 2.53812091730209 3.68556371641812 2.73048828973107
|
|
7 0.49104981101389 3.63267011202156 0.53863495655149
|
|
8 0.60566382627404 5.85680252469583 6.82026377538753
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -4.29276273359026 -8.06632882795192 12.49401511026399
|
|
2 -214.23007558566638 11.42338199904180 -185.25716441596597
|
|
3 234.65650811156249 153.30668506617323 12.40106402115494
|
|
4 65.17476419399810 18.89297643667015 50.03831520542283
|
|
5 -4.25023850582731 -8.17113717783202 12.45159055065721
|
|
6 -4.16330377379716 -8.06751953732610 12.29098986447331
|
|
7 -449.75766854291862 -186.72712590990812 -93.59607668244790
|
|
8 376.86277683623916 27.40906795113300 179.17726634644160
|
|
frms,max,avg= 1.5648185E+02 4.4975767E+02 4.198E+00 8.121E+00 -1.239E+01 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -220.74271655590536 -414.78727072020683 642.46803452460381
|
|
2 -11016.15248444119243 587.41387102364877 -9526.30561541014686
|
|
3 12066.52178857953368 7883.34604726323687 637.68829774665232
|
|
4 3351.42084292210848 971.51582821566319 2573.07340652570656
|
|
5 -218.55603302867823 -420.17673231081426 640.28647613960186
|
|
6 -214.08566974462457 -414.84849945288954 632.02805750593893
|
|
7 -23127.46725300157414 -9601.89406824177786 -4812.90336970913631
|
|
8 19379.06152527033191 1409.43082422313933 9213.66471267678025
|
|
frms,max,avg= 8.0466193E+03 2.3127467E+04 2.159E+02 4.176E+02 -6.372E+02 e/A
|
|
length scales= 15.706000000000 15.706000000000 15.706000000000 bohr
|
|
= 8.311257238115 8.311257238115 8.311257238115 angstroms
|
|
prteigrs : about to open file t41_MPI4o_EIG
|
|
Fermi (or HOMO) energy (hartree) = -0.17451 Average Vxc (hartree)= -0.19030
|
|
Eigenvalues (hartree) for nkpt= 1 k points:
|
|
kpt# 1, nband=200, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
|
|
-0.42766 -0.41436 -0.40862 -0.40109 -0.39490 -0.38464 -0.37059 -0.36633
|
|
-0.36010 -0.35774 -0.35104 -0.34644 -0.34272 -0.34001 -0.33656 -0.33424
|
|
-0.32951 -0.32630 -0.32039 -0.31591 -0.31293 -0.31208 -0.30521 -0.30310
|
|
-0.29808 -0.29765 -0.29024 -0.28838 -0.28423 -0.28239 -0.27851 -0.27795
|
|
-0.27450 -0.27151 -0.26921 -0.26882 -0.26690 -0.26437 -0.26251 -0.25958
|
|
-0.25406 -0.25356 -0.25007 -0.18633 -0.15735 -0.15112 -0.12303 -0.10747
|
|
-0.03497 -0.01557 0.01394 0.02075 0.03006 0.04209 0.04724 0.05753
|
|
0.06295 0.06971 0.10586 0.13327 0.13873 0.15731 0.16460 0.16766
|
|
0.18089 0.18783 0.19482 0.20354 0.21123 0.22026 0.22816 0.24609
|
|
0.25219 0.25540 0.26658 0.27994 0.29008 0.29530 0.30406 0.30961
|
|
0.32156 0.32515 0.32662 0.33002 0.33625 0.34119 0.34260 0.34789
|
|
0.35530 0.36090 0.37010 0.37789 0.39238 0.39457 0.39935 0.40650
|
|
0.40892 0.42535 0.42943 0.44101 0.44541 0.44991 0.45542 0.46381
|
|
0.46664 0.47171 0.47610 0.48195 0.48637 0.48885 0.49116 0.49614
|
|
0.51083 0.51420 0.51951 0.52657 0.53082 0.53373 0.53816 0.53945
|
|
0.54318 0.54801 0.55376 0.55624 0.56177 0.56545 0.57015 0.57281
|
|
0.57679 0.57895 0.59230 0.59351 0.59748 0.60711 0.60851 0.61466
|
|
0.62208 0.62873 0.63370 0.63693 0.63938 0.64355 0.64453 0.64798
|
|
0.65286 0.65916 0.66262 0.66455 0.66656 0.67335 0.67775 0.68057
|
|
0.68208 0.68574 0.68956 0.69138 0.69589 0.69875 0.70260 0.70534
|
|
0.71071 0.71160 0.71714 0.72296 0.72579 0.73026 0.73153 0.73822
|
|
0.74176 0.74189 0.74891 0.75448 0.75970 0.76120 0.76261 0.77241
|
|
0.77966 0.78324 0.78417 0.78920 0.80175 0.80466 0.80842 0.81369
|
|
0.81528 0.81949 0.82445 0.82760 0.82971 0.83805 0.83992 0.84230
|
|
0.84810 0.85610 0.85980 0.86488 0.86679 0.87722 0.87996 0.88323
|
|
occupation numbers for kpt# 1
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
|
|
2.00000 2.00000 1.99999 1.99999 1.99998 1.99998 1.99996 1.99996
|
|
1.99995 1.99993 1.99991 1.99990 1.99988 1.99984 1.99981 1.99974
|
|
1.99954 1.99951 1.99930 1.55269 0.28241 0.15719 0.00883 0.00172
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Fermi (or HOMO) energy (eV) = -4.74857 Average Vxc (eV)= -5.17828
|
|
Eigenvalues ( eV ) for nkpt= 1 k points:
|
|
kpt# 1, nband=200, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
|
|
-11.63712 -11.27541 -11.11915 -10.91417 -10.74574 -10.46660 -10.08434 -9.96835
|
|
-9.79885 -9.73468 -9.55228 -9.42703 -9.32591 -9.25226 -9.15831 -9.09514
|
|
-8.96632 -8.87918 -8.71826 -8.59636 -8.51521 -8.49219 -8.30512 -8.24782
|
|
-8.11130 -8.09959 -7.89775 -7.84723 -7.73441 -7.68430 -7.57873 -7.56334
|
|
-7.46958 -7.38826 -7.32552 -7.31504 -7.26261 -7.19375 -7.14324 -7.06348
|
|
-6.91344 -6.89984 -6.80466 -5.07030 -4.28185 -4.11218 -3.34779 -2.92430
|
|
-0.95161 -0.42366 0.37943 0.56454 0.81792 1.14542 1.28551 1.56555
|
|
1.71298 1.89678 2.88064 3.62651 3.77496 4.28064 4.47912 4.56213
|
|
4.92231 5.11107 5.30121 5.53866 5.74774 5.99370 6.20868 6.69644
|
|
6.86231 6.94984 7.25405 7.61762 7.89350 8.03545 8.27384 8.42493
|
|
8.75015 8.84777 8.88772 8.98035 9.14979 9.28415 9.32273 9.46665
|
|
9.66814 9.82066 10.07096 10.28293 10.67710 10.73668 10.86698 11.06148
|
|
11.12717 11.57423 11.68540 12.00062 12.12016 12.24279 12.39264 12.62096
|
|
12.69792 12.83587 12.95530 13.11448 13.23493 13.30238 13.36509 13.50068
|
|
13.90048 13.99216 14.13670 14.32869 14.44426 14.52361 14.64411 14.67928
|
|
14.78066 14.91207 15.06862 15.13595 15.28641 15.38658 15.51455 15.58708
|
|
15.69519 15.75402 16.11744 16.15028 16.25821 16.52023 16.55841 16.72565
|
|
16.92770 17.10875 17.24397 17.33168 17.39842 17.51176 17.53848 17.63238
|
|
17.76511 17.93673 18.03084 18.08327 18.13790 18.32283 18.44263 18.51923
|
|
18.56039 18.66000 18.76387 18.81346 18.93624 19.01401 19.11863 19.19322
|
|
19.33942 19.36366 19.51450 19.67261 19.74970 19.87148 19.90587 20.08788
|
|
20.18418 20.18792 20.37895 20.53032 20.67249 20.71325 20.75160 21.01829
|
|
21.21553 21.31317 21.33831 21.47521 21.81667 21.89597 21.99817 22.14150
|
|
22.18490 22.29947 22.43454 22.52026 22.57748 22.80446 22.85537 22.92005
|
|
23.07788 23.29555 23.39635 23.53453 23.58665 23.87039 23.94487 24.03378
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 1, itime: 2, icycle: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 5.65999179351136E+01
|
|
hartree : 1.56996149707954E+02
|
|
xc : -4.08540039589557E+01
|
|
Ewald energy : -9.53402274555255E+01
|
|
psp_core : 6.93362037144230E+00
|
|
local_psp : -3.89705949170160E+02
|
|
spherical_terms : 4.16295933342725E+01
|
|
internal : -2.63740899235858E+02
|
|
'-kT*entropy' : -2.40048816789343E-02
|
|
total_energy : -2.63764904117537E+02
|
|
total_energy_eV : -7.17740805473840E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 1, itime: 2, icycle: 1, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -2.76680742100719E+01
|
|
Ewald energy : -9.53402274555255E+01
|
|
psp_core : 6.93362037144230E+00
|
|
xc_dc : -1.47676074775517E+02
|
|
spherical_terms : -1.03775323678469E+00
|
|
internal : -2.64788509306457E+02
|
|
'-kT*entropy' : -2.40048816789343E-02
|
|
total_energy_dc : -2.64812514188136E+02
|
|
total_energy_dc_eV : -7.20591497450505E+03
|
|
...
|
|
|
|
rms coord change= 1.0357E-03 atom, delta coord (reduced):
|
|
1 -0.000054850405 -0.004479089429 0.000153563408
|
|
2 -0.000051713806 0.000362734174 0.000152204075
|
|
3 -0.000051778185 0.001421756690 -0.001067340671
|
|
4 0.000371021503 0.000363123495 0.000152786386
|
|
5 -0.000054816930 0.000362754762 0.000152295845
|
|
6 -0.000053904706 0.001241513801 0.000151574767
|
|
7 -0.000051366599 0.000363284451 0.000152538168
|
|
8 -0.000052590871 0.000363922054 0.000152378023
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 5.48790941E-03 sigma(3 2)= -9.09728107E-05
|
|
sigma(2 2)= 5.60195712E-03 sigma(3 1)= 1.22701025E-05
|
|
sigma(3 3)= 5.62146515E-03 sigma(2 1)= -2.60370778E-06
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -1.6389E+02 GPa]
|
|
- sigma(1 1)= 1.61459842E+02 sigma(3 2)= -2.67651205E+00
|
|
- sigma(2 2)= 1.64815241E+02 sigma(3 1)= 3.60998817E-01
|
|
- sigma(3 3)= 1.65389187E+02 sigma(2 1)= -7.66037147E-02
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 1.5706000000E+01 1.5706000000E+01 1.5706000000E+01 Bohr
|
|
amu 1.96966550E+02
|
|
chkprim 0
|
|
densfor_pred 6
|
|
ecut 3.00000000E+00 Hartree
|
|
enunit 2
|
|
etotal -2.6481251419E+02
|
|
fcart -4.2927627336E+00 -8.0663288280E+00 1.2494015110E+01
|
|
-2.1423007559E+02 1.1423381999E+01 -1.8525716442E+02
|
|
2.3465650811E+02 1.5330668507E+02 1.2401064021E+01
|
|
6.5174764194E+01 1.8892976437E+01 5.0038315205E+01
|
|
-4.2502385058E+00 -8.1711371778E+00 1.2451590551E+01
|
|
-4.1633037738E+00 -8.0675195373E+00 1.2290989864E+01
|
|
-4.4975766854E+02 -1.8672712591E+02 -9.3596076682E+01
|
|
3.7686277684E+02 2.7409067951E+01 1.7917726635E+02
|
|
- fftalg 401
|
|
ionmov 12
|
|
istwfk 1
|
|
ixc 7
|
|
kpt 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
kptrlatt 1 0 0 0 1 0 0 0 1
|
|
kptrlen 1.57060000E+01
|
|
mdtemp 3.60000000E+03 3.60000000E+03
|
|
P mkmem 1
|
|
natom 8
|
|
nband 200
|
|
nctime 1
|
|
ngfft 27 30 30
|
|
ngfftdg 100 100 100
|
|
nkpt 1
|
|
nblock_lobpcg 100
|
|
nloc_mem 1
|
|
- npband 2
|
|
- npfft 2
|
|
nstep 2
|
|
nsym 1
|
|
ntime 2
|
|
ntypat 1
|
|
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 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 1.999999 1.999999 1.999999 1.999998 1.999997
|
|
1.999996 1.999995 1.999990 1.999988 1.999981 1.999977
|
|
1.999965 1.999963 1.999946 1.999926 1.999906 1.999902
|
|
1.999880 1.999844 1.999810 1.999742 1.999538 1.999513
|
|
1.999297 1.552687 0.282415 0.157194 0.008831 0.001722
|
|
0.000001 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
0.000000 0.000000
|
|
occopt 3
|
|
paral_kgb 1
|
|
pawecutdg 5.00000000E+01 Hartree
|
|
pawmixdg 1
|
|
pawovlp -1.0000000000E+00
|
|
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
spgroup 1
|
|
strten 5.4879094119E-03 5.6019571245E-03 5.6214651482E-03
|
|
-9.0972810709E-05 1.2270102451E-05 -2.6037077791E-06
|
|
toldfe 1.00000000E-07 Hartree
|
|
tsmear 9.50078000E-03 Hartree
|
|
typat 1 1 1 1 1 1 1 1
|
|
useylm 1
|
|
vel -3.4974751199E-05 -3.7934281057E-05 -2.1086508432E-06
|
|
6.2151640332E-05 2.7468792106E-05 9.6439051142E-05
|
|
1.6922260755E-04 7.4322245185E-05 -1.4988678164E-05
|
|
-7.3581882038E-05 1.9039115375E-04 -3.3755317307E-05
|
|
3.2311921479E-05 -3.7489807333E-04 -3.8090829784E-05
|
|
-7.8386929892E-05 -3.4911869588E-04 -1.7731451108E-04
|
|
-3.6639661232E-05 4.7033886520E-04 7.5710060672E-05
|
|
-4.0102944999E-05 -5.7000597312E-07 9.4108875369E-05
|
|
wfoptalg 4
|
|
xangst 2.5514722269E+00 1.5742221634E+00 6.7636585536E-01
|
|
5.7121243894E-01 1.5866335639E+00 2.6238443270E+00
|
|
4.2374035292E-01 7.7472464034E+00 6.4508863380E-01
|
|
4.6086659179E-01 7.7682465019E+00 4.6460480747E+00
|
|
2.5535224271E+00 5.6634412966E+00 7.0965144177E-01
|
|
2.5381209173E+00 3.6855637164E+00 2.7304882897E+00
|
|
4.9104981101E-01 3.6326701120E+00 5.3863495655E-01
|
|
6.0566382627E-01 5.8568025247E+00 6.8202637754E+00
|
|
xcart 4.8215837446E+00 2.9748487612E+00 1.2781462323E+00
|
|
1.0794350733E+00 2.9983029090E+00 4.9583471934E+00
|
|
8.0075321847E-01 1.4640173986E+01 1.2190408493E+00
|
|
8.7091164228E-01 1.4679858421E+01 8.7797584615E+00
|
|
4.8254580613E+00 1.0702353020E+01 1.3410468748E+00
|
|
4.7963534258E+00 6.9647060693E+00 5.1598750766E+00
|
|
9.2794966042E-01 6.8647516428E+00 1.0178725535E+00
|
|
1.1445387603E+00 1.1067752786E+01 1.2888430690E+01
|
|
xred 3.0698992389E-01 1.8940842743E-01 8.1379487601E-02
|
|
6.8727561015E-02 1.9090175149E-01 3.1569764380E-01
|
|
5.0983905417E-02 9.3213892693E-01 7.7616251708E-02
|
|
5.5450887704E-02 9.3466563233E-01 5.5900665106E-01
|
|
3.0723660138E-01 6.8141812176E-01 8.5384367424E-02
|
|
3.0538351113E-01 4.4344238312E-01 3.2852891103E-01
|
|
5.9082494615E-02 4.3707829128E-01 6.4807879376E-02
|
|
7.2872708535E-02 7.0468310111E-01 8.2060554498E-01
|
|
znucl 79.00000
|
|
|
|
================================================================================
|
|
|
|
|
|
- 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,
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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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- [4] 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,
|
|
- 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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- [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
|
|
-
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- Proc. 0 individual time (sec): cpu= 7.2 wall= 7.2
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================================================================================
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Calculation completed.
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.Delivered 2 WARNINGs and 0 COMMENTs to log file.
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+Overall time at end (sec) : cpu= 28.7 wall= 28.8
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