mirror of https://github.com/abinit/abinit.git
91 lines
2.1 KiB
Plaintext
91 lines
2.1 KiB
Plaintext
# FCC Al; 2 special points
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# XML data from ATOMPAW designed for the code ABINIT
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ndtset 8
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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 4
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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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wtk 1 3
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xred 0.0 0.0 0.0
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znucl 13.0 13.0 13.0 13.0
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# standart format for PAW data
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typat1 1
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usexcnhat1 0
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typat2 1
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usexcnhat2 1
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# XML format for PAW data with bloechl formalism
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typat3 2
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usexcnhat3 0
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typat4 2
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usexcnhat4 1
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# XML format for PAW data with v_bare formalism
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typat5 3
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usexcnhat5 0
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typat6 3
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usexcnhat6 1
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# XML format for PAW data with kresse formalism
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typat7 4
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usexcnhat7 0
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typat8 4
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usexcnhat8 1
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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-paw.abinit, Al.GGA-PBE-paw.abinit.xml, Al.GGA-PBE-paw.abinit_vb.xml, Al.GGA-PBE-paw.abinit_kj.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 = t60.abo, tolnlines=149, tolabs=6.00e-05, tolrel=2.00e-05
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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 and without PAW XML data (FJollet)
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#%%<END TEST_INFO>
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