mirror of https://github.com/abinit/abinit.git
76 lines
1.6 KiB
Plaintext
76 lines
1.6 KiB
Plaintext
#Mo surface 5 layers + 3 of vacuum ; 4 special points (actually, only 3 are needed)
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acell 2*6.04 24.16
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densty 1.2
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ecut 3.5
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enunit 2
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intxc 1
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iprcel 45
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localrdwf 1
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kptopt 0
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nkpt 4
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kpt 1 1 2
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3 3 2
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1 3 2
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3 1 2
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kptnrm 8
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wtk 1 1 1 1
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natom 5 nband 20
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nline 4
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nstep 4
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nsym 8 ntypat 1
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occopt 4
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paral_kgb 0
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prtvol 10
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rprim 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0
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symrel
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1 0 0 0 1 0 0 0 1
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0 1 0 1 0 0 0 0 1
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1 0 0 0 -1 0 0 0 1
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0 1 0 -1 0 0 0 0 1
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-1 0 0 0 1 0 0 0 1
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0 -1 0 1 0 0 0 0 1
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-1 0 0 0 -1 0 0 0 1
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0 -1 0 -1 0 0 0 0 1
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timopt 2
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tnons 24*0.0d0
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toldff 5.0d-5
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tsmear 0.04
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typat 5*1
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xred 0.0 0.0 0.001
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0.5 0.5 0.125
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0.0 0.0 0.25
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0.5 0.5 -0.125
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0.0 0.0 -0.25
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znucl 42.0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/42mo.pspnc"
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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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#%% [paral_info]
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#%% nprocs_to_test = 1, 2, 4
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#%% max_nprocs = 4
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#%% [NCPU_1]
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#%% files_to_test = t03_MPI1.abo, tolnlines= 0, tolabs= 0.0, tolrel= 0.0
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#%% [NCPU_2]
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#%% files_to_test = t03_MPI2.abo, tolnlines= 0, tolabs= 0.0, tolrel= 0.0
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#%% [NCPU_4]
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#%% files_to_test = t03_MPI4.abo, tolnlines= 0, tolabs= 0.0, tolrel= 0.0
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#%% [extra_info]
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#%% keywords = NC
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#%% authors = Unknown
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#%% description =
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#%% Molybdenum slab (5 atoms+3 vacuum), with ixc=1. 4 k-points, in core.
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#%% Use iprcel=45 for SCF cycle.
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#%%<END TEST_INFO>
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