mirror of https://github.com/abinit/abinit.git
76 lines
2.0 KiB
Plaintext
76 lines
2.0 KiB
Plaintext
# -------------------------------------
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# - Input file for Abinit -
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# - -
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# - Ta bcc , 1 special k-point -
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# - -
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# - MT 06/2002 -
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# -------------------------------------
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# 1-Options for linking calculations to each other:
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# -------------------------------------------------
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ndtset 2 useylm1 0 useylm2 1
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# 2-Options for output:
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# ---------------------
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prtdos 0 prtwf 0 enunit 2
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# 3-Parameters governing the convergence:
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# ---------------------------------------
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ecut 6. nband 12 nline 5 ntime 5 nstep 10
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tolwfr 1.d-12
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# 4-Options for the choice of calculation:
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# ----------------------------------------
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ixc 1 occopt 7 tsmear 0.01
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optcell 0 ionmov 0
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so_psp 1
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diemac 12.0d0
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# 5-Definition of the unit cell:
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# ------------------------------
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acell 3*10.26311
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rprim 0.0 0.5 0.5
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0.5 0.0 0.5
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0.5 0.5 0.0
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natom 2 ntypat 1
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typat 2*1 znucl 14.
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xred 0.00 0.00 0.00
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0.22 0.25 0.26
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chksymtnons 0
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# 6-Definition of special K-points:
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# ---------------------------------
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kptopt 0
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nkpt 2 kptnrm 4 istwfk 2*1
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kpt 1 1 1 1 2 2
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wtk 1 3
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# 7-Symmetries of the lattice:
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# ----------------------------
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nsym 0
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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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#%% t01.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
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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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#%% 1. Si diamond. Usual geometry, k points, psps. One of the two
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#%% atoms is displaced in order to have non-zeroforces.
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#%% Test whether energy and forces (and soon stresses) are correctly
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#%% given, even with use of spherical harmonics.
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#%% Perform first computation with the use of Legendre polynomials;
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#%% Then perform a computation with the use of spherical harmonics.
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#%% Both must give the same results.
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#%%<END TEST_INFO>
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