mirror of https://github.com/abinit/abinit.git
65 lines
1.4 KiB
Plaintext
65 lines
1.4 KiB
Plaintext
# LiH: rocksalt structure
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#
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ndtset 3
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usepotzero1 0 # old potential alignment: the average smooth potential is set to zero
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usepotzero2 1 # new potential alignment: the average physical potential is set to zero
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usepotzero3 2 # PWscf potential alignment: the average potential of equivalent point charges is set to zero
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cellcharge -1
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nband 12
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optstress 0
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optforces 0
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enunit 1
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prtvol 2
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prtwf 0
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prtden 0
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acell 3*7.60
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ecut 10.0
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pawecutdg 15.0
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natom 7
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znucl 3 1
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ntypat 2
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typat 2 1 2 1 2 1 2
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ixc 7
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ngkpt 2 2 2
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xred
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# 0.00 0.00 0.00 # one Li atom is removed HERE
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0.50 0.50 0.50
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0.00 0.50 0.50 0.50 0.00 0.00
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0.50 0.00 0.50 0.00 0.50 0.00
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0.50 0.50 0.00 0.00 0.00 0.50
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toldfe 1.d-7
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diemac 2.0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "Li.LDA-PW-paw.abinit, H.LDA-PW-paw.abinit"
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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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#%% t26.abo, tolnlines= 0, tolabs= 0.0e+00, tolrel= 0.0e+00, fld_options = -easy
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#%% [paral_info]
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#%% max_nprocs = 2
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#%% [extra_info]
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#%% authors = F. Bruneval
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#%% keywords = PAW
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#%% description =
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#%% LiH rocksalt structure with a negative lithium vacancy
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#%% test thee potential alignement usepotzero=0,1
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#%% topics = Coulomb
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#%%<END TEST_INFO>
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