mirror of https://github.com/abinit/abinit.git
43 lines
822 B
Plaintext
43 lines
822 B
Plaintext
#Diamond Si in an orthorhombic cell.
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#Produce the wf to test cut3d.
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prtwf 1
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acell 6 10 14
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ecut 5.8
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natom 2 nband 4
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nsppol 2 spinmagntarget 0.0d0
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nstep 10
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ntypat 1
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rprim 0 .5 .5 .5 0 .5 .5 .5 0
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toldfe 1.0d-6
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typat 1 1
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xred 3*0.00d0 3*0.25d0
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znucl 14
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kptopt 1
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ngkpt 2 2 2
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istwfk 1 1 1 1
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diemix 0.6
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diemac 5
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/14si.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 = t58.abi, t59.abi
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#%% [files]
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#%% files_to_test = t58.abo, tolnlines= 0, tolabs= 0.000e+00, tolrel= 0.000e+00
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#%% [paral_info]
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#%% max_nprocs = 2
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#%% [extra_info]
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#%% keywords = NC
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#%% authors = JF. Briere
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#%% description =
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#%% Diamond Si in an orthorhombic cell, in preparation of cut3d analysis, see test 59.
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#%%<END TEST_INFO>
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