mirror of https://github.com/abinit/abinit.git
64 lines
1.4 KiB
Plaintext
64 lines
1.4 KiB
Plaintext
# Ytterbium, one atom per primitive cell, fcc structure
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# computation for build-in tests--total energy and band structure
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builtintest 2
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acell 3*10.000
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dielng 0.8
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ecut 8.0
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enunit 2
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intxc 1
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kptopt 0
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kpt 1 1 1 1 2 2 kptnrm 4
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natom 1 nband 8
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nkpt 2
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nline 3 nstep 11 nsym 24
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occ 8*2.0d0
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occopt 0
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prtvol 1
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rprim 0 .5 .5 .5 0 .5 .5 .5 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 -1 1 0 -1 0 0 -1
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0 -1 1 0 -1 0 1 -1 0
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-1 0 0 -1 0 1 -1 1 0
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0 1 0 0 0 1 1 0 0
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1 0 -1 0 0 -1 0 1 -1
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0 -1 0 1 -1 0 0 -1 1
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-1 0 1 -1 1 0 -1 0 0
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0 0 1 1 0 0 0 1 0
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0 0 -1 0 1 -1 1 0 -1
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1 -1 0 0 -1 1 0 -1 0
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-1 1 0 -1 0 0 -1 0 1
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1 0 -1 0 1 -1 0 0 -1
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0 1 0 1 0 0 0 0 1
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-1 0 1 -1 0 0 -1 1 0
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0 -1 0 0 -1 1 1 -1 0
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-1 1 0 -1 0 1 -1 0 0
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1 -1 0 0 -1 0 0 -1 1
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0 0 -1 1 0 -1 0 1 -1
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0 0 1 0 1 0 1 0 0
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0 -1 1 1 -1 0 0 -1 0
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-1 0 0 -1 1 0 -1 0 1
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1 0 0 0 0 1 0 1 0
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0 1 -1 0 0 -1 1 0 -1
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tnons 72*0.0
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tolwfr 1.0d-14
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typat 1 wtk 1 3
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xred 3*0.00d0
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znucl 70.0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/70yb.pspnc"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% no_check = yes
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#%% executable = abinit
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#%% [files]
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% keywords = NC
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#%% description = Yb cristal, self-consistent
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#%%<END TEST_INFO>
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