mirror of https://github.com/abinit/abinit.git
64 lines
1.4 KiB
Plaintext
64 lines
1.4 KiB
Plaintext
# Silicon supercell with 8 atoms with positions randomly perturbed
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# Testing of the tolmxde variable
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tolmxde 0.0008 eV
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tolmxf 0.0
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# Basis set, kpoints and bands
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ecut 6.0
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kptopt 1
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ngkpt 2 2 2
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nshiftk 1
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shiftk 0.5 0.5 0.5
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nband 16
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# SCF tolerance
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toldfe 0.00008 eV
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# Relaxation
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ionmov 2
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optcell 0
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ntime 10
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# Structure
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acell 1.0 1.0 1.0
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xred
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2.8317264306d-04 2.2399824783d-04 0.9991600219
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0.7495106613 0.7494592309 0.2505513996
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6.9155847467d-04 0.4995412845 0.4996162657
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0.7500780288 0.2493020605 0.7505854204
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0.5003761004 0.9994644496 0.5006384821
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0.2504214086 0.7494355956 0.7494170870
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0.5000109700 0.4991817367 4.0773750321d-04
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0.2507567513 0.2500155061 0.2505128471
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rprim
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10.3343980990 0.0000000000 0.0000000000
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0.0000000000 10.3343980990 0.0000000000
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0.0000000000 0.0000000000 10.3343980990
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typat
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1 1 1
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1 1 1
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1 1
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natom 8
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ntypat 1
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znucl 14
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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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#%% [files]
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#%% files_to_test =
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#%% t15.abo, tolnlines = 0, tolabs = 0.0, tolrel = 0.0
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = D. Waroquiers
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#%% keywords =
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#%% description =
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#%% Test tolmxde input variable. For silicon supercell with atomic positions randomly displaced
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#%%<END TEST_INFO>
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