mirror of https://github.com/abinit/abinit.git
49 lines
822 B
Plaintext
49 lines
822 B
Plaintext
# Test Fe XML pseudopotential with and without sppol - PSP8 reference
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ndtset 2
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nsppol1 1
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nsppol2 2
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spinat2 0 0 5.0
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acell 3*2.870 Angstr
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ecut 10
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kptopt 1
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ngkpt 6 6 6
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occopt 4
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tsmear 0.001
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nstep1 20
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nstep2 40
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natom 1
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ntypat 1
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typat 1
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znucl 26
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xred 3*0
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rprim
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-0.5 0.5 0.5
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0.5 -0.5 0.5
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0.5 0.5 -0.5
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toldfe1 1.0d-8
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toldfe2 1.0d-5
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nband 12
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ixc -101130
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pp_dirpath "$ABI_PSPDIR"
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pseudos "26_Fe_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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#%% t02.abo, tolnlines = 32, tolabs = 1.1e-06, tolrel = 9.00e-01
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#%% [paral_info]
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#%% max_nprocs = 14
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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 iron, with and without spin-polarization, to compare with the PSML
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#%% results of t06 and t10
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#%%<END TEST_INFO>
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