mirror of https://github.com/abinit/abinit.git
43 lines
725 B
Plaintext
43 lines
725 B
Plaintext
# Test Si XML pseudopotential - PSP8 reference
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acell 3*10.26311
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diemac 10.0d0
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ecut 5
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kptopt 1
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ngkpt 4 4 4
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shiftk 0 0 0
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natom 2
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ntypat 1
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typat 1 1
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znucl 14
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xred
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0 0 0
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0.25 0.25 0.25
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rprim
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0 0.5 0.5
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0.5 0 0.5
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0.5 0.5 0
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tolwfr 1.0d-13
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nstep 20
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nband 6
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ixc -101130
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pp_dirpath "$ABI_PSPDIR"
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pseudos "14_Si_psml.psp8"
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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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#%% t01.abo, tolnlines = 0, tolabs = 0.00e+00, tolrel = 0.00e+00
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#%% [paral_info]
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#%% max_nprocs = 8
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#%% [extra_info]
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#%% authors = M. Verstraete, Y. Pouillon
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#%% keywords = NC
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#%% description =
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#%% Bulk silicon, in the diamond structure, to compare with PSML results
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#%% from t05 and t09
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#%%<END TEST_INFO>
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