mirror of https://github.com/abinit/abinit.git
68 lines
1.7 KiB
Plaintext
68 lines
1.7 KiB
Plaintext
#################################################################
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# Automatic test for ABINIT: #
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# Test of several variables reserved to experienced users: #
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# bxctmindg, iboxcut, mqgriddg #
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# #
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# Silicon, 2 atoms in the box MT 2009 #
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#################################################################
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# Datasets definition
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ndtset 2
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! First dataset uses the default values
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! In second dataset, keyword are explicitely modified
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bxctmindg2 1.6 ! (default 2.0 )
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iboxcut2 1 ! (default 1 )
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mqgriddg2 3501 ! (default 3001)
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#########################
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# Common input parameters
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! Unit cell
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acell 3*5.43 angstrom
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rprim 0 1/2 1/2
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1/2 0 1/2
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1/2 1/2 0
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ntypat 1 natom 2 typat 2*1
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znucl 14
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xred 0 0 0
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1/4 1/4 1/4
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! K-points and occupations
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kptopt 1
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ngkpt 2 2 2
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nshiftk 4
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shiftk 1/2 1/2 1/2
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1/2 0 0
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0 1/2 0
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0 0 1/2
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occopt 1
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nband 4
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! Convergence parameters
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ecut 7. pawecutdg 12.
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nstep 50 tolvrs 1.d-10
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! Miscelaneous
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prtwf 0 prteig 0 prtden 0 ! To save disk space
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pp_dirpath "$ABI_PSPDIR"
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pseudos "si_ps.736.lda"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% [files]
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#%% files_to_test =
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#%% t17.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00, fld_options = -medium
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#%% [paral_info]
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#%% max_nprocs = 2
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#%% [extra_info]
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#%% authors = M. Torrent
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#%% keywords = PAW
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#%% description =
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#%% PAW: test of some variables reserved to experienced users
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#%% Silicon with few k-points and low cut-off
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#%% topics = PAW
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#%%<END TEST_INFO>
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