mirror of https://github.com/abinit/abinit.git
60 lines
1.3 KiB
Plaintext
60 lines
1.3 KiB
Plaintext
# FCC Al; 2 special points
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# Test the use of dimensional input variables
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ndtset 3
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#Dataset 1 standard atomic units
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acell1 3*7.60 bohr
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ecut1 10 hartree
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tsmear1 0.05 hartree
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#Dataset 2 usual alternatives
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acell2 3*4.02174678308 angstrom
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ecut2 272.113834 eV
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tsmear2 15788.73357 K ! Do not forget that this is for occopt=4
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#Dataset 3 atomic units or Rydbergs
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acell3 3*7.60 au
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ecut3 20 Ry
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tsmear3 0.05 au
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#Common data
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enunit 2
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intxc 1
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kptopt 0
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kpt 1 1 1 1 2 2 kptnrm 4
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natom 1
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nband 4
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nkpt 2
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nline 3
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nstep 8
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ntypat 1
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occopt 4
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rprim 0 .5 .5 .5 0 .5 .5 .5 0
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tolwfr 1.0d-16
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typat 1
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wtk 1 3
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xred 0.0 0.0 0.0
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znucl 13.0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosGTH_pwteter/13al.pspgth"
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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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#%% t52.abo, tolnlines = 3, tolabs = 1.100e-09, tolrel = 8.000e-05
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#%% [paral_info]
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#%% max_nprocs = 2
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#%% [extra_info]
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#%% authors = Unknown
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#%% keywords =
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#%% description =
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#%% Bulk Aluminium, FCC, with 2 special points, occopt=4 and tsmear=0.05 .
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#%% Same as test v1 #1, except use different energy and length units.
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#%% Test the use of dimensional input variables.
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#%%<END TEST_INFO>
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