mirror of https://github.com/abinit/abinit.git
91 lines
2.6 KiB
Plaintext
91 lines
2.6 KiB
Plaintext
#parallelization
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paral_kgb 1
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npband 2
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npfft 1
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np_spkpt 1
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bandpp 40
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prtden 0 prtwf 0 prteig 0
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ecut 3.
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#SCF cycle parameters
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tolvrs 1.d-3 nstep 50
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#K-points and sym
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occopt 3
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ngkpt 1 1 1
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nsym 1
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#Molecular Dynamics parameters
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ionmov 12 ntime 300
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dtion 100
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ndtset 3
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mdtemp1 4500 4500
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mdtemp2 5000 5000
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mdtemp3 5500 5500
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tsmear1 4500. K
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tsmear2 5000. K
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tsmear3 5500. K
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#Cell and atoms definition
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acell 3*12.81
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rprim 1 0 0
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0 1 0
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0 0 1
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natom 32 ntypat 1 typat 32*1 znucl 13.0
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nband 80
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xred
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.25000000E+00 0.25000000E+00
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0.25000000E+00 0.00000000E+00 0.25000000E+00
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0.25000000E+00 0.25000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.50000000E+00
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0.00000000E+00 0.25000000E+00 0.75000000E+00
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0.25000000E+00 0.00000000E+00 0.75000000E+00
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0.25000000E+00 0.25000000E+00 0.50000000E+00
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0.00000000E+00 0.50000000E+00 0.00000000E+00
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0.00000000E+00 0.75000000E+00 0.25000000E+00
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0.25000000E+00 0.50000000E+00 0.25000000E+00
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0.25000000E+00 0.75000000E+00 0.00000000E+00
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0.00000000E+00 0.50000000E+00 0.50000000E+00
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0.00000000E+00 0.75000000E+00 0.75000000E+00
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0.25000000E+00 0.50000000E+00 0.75000000E+00
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0.25000000E+00 0.75000000E+00 0.50000000E+00
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0.50000000E+00 0.00000000E+00 0.00000000E+00
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0.50000000E+00 0.25000000E+00 0.25000000E+00
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0.75000000E+00 0.00000000E+00 0.25000000E+00
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0.75000000E+00 0.25000000E+00 0.00000000E+00
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0.50000000E+00 0.00000000E+00 0.50000000E+00
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0.50000000E+00 0.25000000E+00 0.75000000E+00
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0.75000000E+00 0.00000000E+00 0.75000000E+00
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0.75000000E+00 0.25000000E+00 0.50000000E+00
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0.50000000E+00 0.50000000E+00 0.00000000E+00
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0.50000000E+00 0.75000000E+00 0.25000000E+00
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0.75000000E+00 0.50000000E+00 0.25000000E+00
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0.75000000E+00 0.75000000E+00 0.00000000E+00
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0.50000000E+00 0.50000000E+00 0.50000000E+00
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0.50000000E+00 0.75000000E+00 0.75000000E+00
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0.75000000E+00 0.50000000E+00 0.75000000E+00
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0.75000000E+00 0.75000000E+00 0.50000000E+00
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pp_dirpath "$ABI_PSPDIR/Psdj_nc_sr_04_pw_std_psp8"
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pseudos "Al.psp8"
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##############################################################
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# This section is used only for regression testing of ABINIT #
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##############################################################
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% [NCPU_2]
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#%% files_to_test =
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#%% tmoldyn_07_MPI2.abo, tolnlines = 0, tolabs = 0.0e-0, tolrel = 0.0e-0, fld_options = -medium;
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#%% [paral_info]
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#%% nprocs_to_test = 2
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#%% max_nprocs = 2
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#%% [extra_info]
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#%% authors = J. Bieder
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#%% keywords =
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#%% description = Molecular dynamics for Al
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#%%<END TEST_INFO>
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