mirror of https://github.com/abinit/abinit.git
75 lines
1.7 KiB
Plaintext
75 lines
1.7 KiB
Plaintext
# FCC Al; 2 special points
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# Test for PAW XML data
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ndtset 2
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acell 3*7.60
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ecut 10
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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
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nband 4
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nkpt 2
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nline 3
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nstep 10
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nsym 24 ntypat 1
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occopt 4
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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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-1 0 0 -1 0 1 -1 1 0
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0 -1 1 0 -1 0 1 -1 0
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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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0 -1 1 1 -1 0 0 -1 0
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0 1 -1 0 0 -1 1 0 -1
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0 0 -1 1 0 -1 0 1 -1
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-1 1 0 -1 0 1 -1 0 0
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1 0 -1 0 1 -1 0 0 -1
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1 -1 0 0 -1 0 0 -1 1
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-1 0 0 -1 1 0 -1 0 1
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0 1 0 1 0 0 0 0 1
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0 0 1 0 1 0 1 0 0
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1 0 0 0 0 1 0 1 0
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0 0 1 1 0 0 0 1 0
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0 1 0 0 0 1 1 0 0
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-1 0 1 -1 1 0 -1 0 0
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0 0 -1 0 1 -1 1 0 -1
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1 0 -1 0 0 -1 0 1 -1
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1 -1 0 0 -1 1 0 -1 0
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0 -1 0 1 -1 0 0 -1 1
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-1 1 0 -1 0 0 -1 0 1
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tnons 72*0.0d0
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tolwfr 1.0d-16
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tsmear 0.05
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typat 1
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wtk 1 3
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xred 0.0 0.0 0.0
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znucl 13.0
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usexcnhat2 1
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#Force the use of the internal GGA-PBE routine (only for test portability)
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ixc 11
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pawmixdg 1
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pawecutdg 15
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pp_dirpath "$ABI_PSPDIR"
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pseudos "Al.GGA-PBE.xml"
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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 = t61.abo, tolnlines=0, tolabs=0.0, tolrel=0.0
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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. Jollet
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#%% keywords = PAW
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#%% description = Bulk aluminum, with PAW XML data designed for PWPAW (F Jollet)
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#%%<END TEST_INFO>
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