mirror of https://github.com/abinit/abinit.git
48 lines
1.0 KiB
Plaintext
48 lines
1.0 KiB
Plaintext
#MgO in NaCl structure : prepare the density
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#for Bader analysis
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prtden 1
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kptopt 1
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nkpt 2
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tolwfr 1.0d-12
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ngkpt 2 2 2
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nshiftk 4
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shiftk 0.5 0.5 0.5
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0.5 0.0 0.0
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0.0 0.5 0.0
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0.0 0.0 0.5
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acell 3*7.4
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ecut 70
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natom 2
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nband 4
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nstep 40
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ntypat 2
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occopt 1
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rprim 0 .5 .5 .5 0 .5 .5 .5 0
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xred 3*0.00d0 3*0.5d0
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typat 1 2
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znucl 8 12
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/8o.pspnc, PseudosTM_pwteter/12mg.pspnc"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% test_chain = t56.abi, t57.abi
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#%% [files]
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#%% files_to_test = t56.abo, tolnlines= 1, tolabs= 1.010e-09, tolrel= 2.000e-09
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#%% [paral_info]
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#%% max_nprocs = 2
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#%% [shell]
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#%% post_commands = ww_mv t56o_DEN t57i_DEN
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#%% [extra_info]
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#%% authors = Unknown
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#%% keywords =
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#%% description =
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#%% MgO FCC crystal, with low cut-off, and 32 k points.
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#%% Pseudopotentials WITHOUT a non-linear core correction.
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#%% Prepare the Bader density analysis
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#%% topics = Bader
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#%%<END TEST_INFO>
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