mirror of https://github.com/abinit/abinit.git
64 lines
1.3 KiB
Plaintext
64 lines
1.3 KiB
Plaintext
# Rhombohedral Bi treated as a metal ; 2 special points
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# Relax six different images (with different acell parameters)
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# using the steepest-descent algorithm
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#Test also a path (of images) divided into segments
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ntimimage 15
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nimage 6
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imgmov 1
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fxcartfactor 10.0
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tolimg 1.d-5
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prtvolimg 0
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acell 3*9.0d0 ! Starting point
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acell_3img 3*10.0d0 ! Intermediate point
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acell_lastimg 3*11.0d0 ! End point
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dilatmx 1.25
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chkdilatmx 0
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xred 3*0.200d0
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3*-0.200d0
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chkprim 0
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#Common data
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ndtset 1
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angdeg 3*57.25d0
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ecut 2.0d0
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kptopt 1
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natom 2
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nband 6
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ngkpt 2 2 2
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nstep 20
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ntypat 1
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occopt 4
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toldff 1.0d-7
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tsmear 0.02d0
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typat 1 1
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znucl 83.0
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#This is to save memory and prevent density history storage
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densfor_pred 1
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosHGH_pwteter/83bi.5.hgh"
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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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#%% t21.abo, tolnlines = 25, tolabs = 5.e-6, tolrel = 1.0e-3, fld_options = -medium
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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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#%% Bismuth, rhombohedral, two atoms per unit cell
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#%% Scalar relativistic.
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#%% Relax four different images, using the steepest descent algorithm.
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#%%<END TEST_INFO>
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