mirror of https://github.com/abinit/abinit.git
65 lines
1.2 KiB
Plaintext
65 lines
1.2 KiB
Plaintext
# C in diamond structure; Very rough 2x2x2 special point grid; low ecut.
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# Only 3 q-points
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ndtset 1
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getwfk 99
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irdwfq 1
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irdwfkfine 1
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nqpt 1
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iqpt 3
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ieig2rf 1
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smdelta 1
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rfphon 1
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#Size-dependent parameters
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acell 3*6.70346805
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rprim 0 .5 .5 .5 0 .5 .5 .5 0
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natom 2
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typat 1 1
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xred 3*0.0 3*0.25
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nband 8
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ngkpt 2 2 2
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nshiftk 1
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shiftk 0.0 0.0 0.0
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kptopt 3
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ngqpt 2 2 2
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qptopt 1
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nshiftq 1
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shiftq 0.0 0.0 0.0
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elph2_imagden 0.1 eV
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#rfasr 1
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# Miscellaneous
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ntypat 1
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znucl 6
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diemac 6.0d0
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ecut 20
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ecutsm 0.5
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enunit 2
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nstep 30
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nsym 1
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tolwfr 1.0d-16
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/6c.pspnc"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% test_chain = t50.abi, t51.abi, t52.abi, t53.abi, t54.abi
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#%% [files]
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#%% files_to_test =
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#%% t51.abo, tolnlines = 22, tolabs = 1.1e-3, tolrel = 2.0e-4, fld_options = -medium
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#%% [paral_info]
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#%% max_nprocs = 2
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#%% [extra_info]
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#%% authors = S. Ponc\'e
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#%% keywords = NC, DFPT, EPH_OLD
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#%% description =
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#%% This tests make use of the irdwfkfine variable instead of the getwfkfine variable used in the
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#%% previous test. The third q-point is computed here.
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#%% topics = TDepES
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#%%<END TEST_INFO>
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