mirror of https://github.com/abinit/abinit.git
65 lines
1.8 KiB
Plaintext
65 lines
1.8 KiB
Plaintext
# Finite electric field calculation of alas at clamped atomic positions
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# (M. Veithen, 04.5.2005)
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#Definition de la maille elementaire
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#**********************************
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acell 3*10.6395177524329601
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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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#Definition des atomes
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#*********************
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natom 2
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ntypat 2
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znucl 13 33
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typat 1 2
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ixc 3
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xred 0.00 0.00 0.00
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0.25 0.25 0.25
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#Definition de la procedure scf
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#******************************
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iscf 5
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nstep 100
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nband 4
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#Definition de la base d'ondes planes
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#************************************
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ecut 5
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ecutsm 0.5
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dilatmx 1.05
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kptopt 1
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ngkpt 6 6 6
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nshiftk 4
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shiftk 0.5 0.5 0.5
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0.5 0.0 0.0
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0.0 0.5 0.0
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0.0 0.0 0.5
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toldfe 1.0d-12
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ndtset 11
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jdtset 11
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21 22 23 24 25
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31 32 33 34 35
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berryopt11 -1 rfdir11 1 1 1
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berryopt21 4 efield21 0.0001 0.0001 0.0001 getwfk21 11
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berryopt22 4 efield22 0.0002 0.0002 0.0002 getwfk22 21
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berryopt23 4 efield23 0.0003 0.0003 0.0003 getwfk23 22
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berryopt24 4 efield24 0.0004 0.0004 0.0004 getwfk24 23
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berryopt25 4 efield25 0.0005 0.0005 0.0005 getwfk25 24
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berryopt31 4 efield31 -0.0001 -0.0001 -0.0001 getwfk31 11
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berryopt32 4 efield32 -0.0002 -0.0002 -0.0002 getwfk32 31
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berryopt33 4 efield33 -0.0003 -0.0003 -0.0003 getwfk33 32
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berryopt34 4 efield34 -0.0004 -0.0004 -0.0004 getwfk34 33
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berryopt35 4 efield35 -0.0005 -0.0005 -0.0005 getwfk35 34
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nbdbuf 0
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