mirror of https://github.com/abinit/abinit.git
72 lines
1.9 KiB
Plaintext
72 lines
1.9 KiB
Plaintext
#Definition de la maille
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#***********************
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acell 3*10.260157145
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angdeg 3*55.63241086
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#Definition du type d'atomes
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#***************************
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ntypat 3
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znucl 41 3 8
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ixc 7
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#Definition des atomes
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#*********************
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natom 10
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natrd 10
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typat 2*1 2*2 6*3
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xred -6.2167749428E-04 -6.2167749428E-04 -6.2167749428E-04
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4.9937832251E-01 4.9937832251E-01 4.9937832251E-01
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2.8311188469E-01 2.8311188469E-01 2.8311188469E-01
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7.8311188469E-01 7.8311188469E-01 7.8311188469E-01
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7.1853575943E-01 3.6749800127E-01 1.0707868171E-01
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1.0707868171E-01 7.1853575943E-01 3.6749800127E-01
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3.6749800127E-01 1.0707868171E-01 7.1853575943E-01
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8.6749800127E-01 2.1853575943E-01 6.0707868171E-01
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6.0707868171E-01 8.6749800127E-01 2.1853575943E-01
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2.1853575943E-01 6.0707868171E-01 8.6749800127E-01
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#Definition de la base d'ondes planes et de la grille ds l'espace k
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#******************************************************************
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ecut 3
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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 34
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#Definition de la procedure SCF
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#******************************
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nstep 200
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diemac 6.0
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toldfe 1.0d-10
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ndtset 2 jdtset 1 2
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berryopt1 -1 rfdir1 1 1 1
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berryopt2 4 efield2 0.0001 0.00 0.00 getwfk2 1
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nbdbuf 0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "41nb_001023.pspfhi, 03li.pspfhi, 08o_001023.pspfhi"
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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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#%% tsv4_55.abo, tolnlines= 2, tolabs= 1.1e-03, tolrel= 4.0e-04, fld_options=-easy
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% keywords = NC, DFPT
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#%% authors = M. Veithen
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#%% description =
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#%% LiNbO3, rhombohedral.
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#%% Test finite electric field
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#%% Check the corectness of the symmetry operations with non-zero tnons.
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#%%<END TEST_INFO>
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