mirror of https://github.com/abinit/abinit.git
92 lines
1.9 KiB
Plaintext
92 lines
1.9 KiB
Plaintext
# Finite difference calculation of d chi / d tau of AlAs
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# (M. Veithen, 29.4.2005)
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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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#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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#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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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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ndtset 12
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jdtset
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11 12 13 14
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21 22 23 24
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31 32 33 34
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xcart1? 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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2.6598794381E+00 2.6598794381E+00 2.6598794381E+00
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xcart2? 0.0100000000E+00 0.0000000000E+00 0.0000000000E+00
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2.6598794381E+00 2.6598794381E+00 2.6598794381E+00
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xcart3? -0.0100000000E+00 0.0000000000E+00 0.0000000000E+00
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2.6598794381E+00 2.6598794381E+00 2.6598794381E+00
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#DATASET1 : scf calculation: GS WF in the BZ
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#********************************************
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prtden?1 1
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kptopt?1 1
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toldfe?1 1.0d-12
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#DATASET2 : non scf calculation: GS WF in the whole BZ
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#*****************************************************
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getden?2 -1
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getwfk?2 -1
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kptopt?2 2
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iscf?2 -2
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tolwfr?2 1.0d-22
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nband?2 4
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#DATASET3 : ddk on the MP grid of k-points
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#*****************************************
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getwfk?3 -1
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rfdir?3 1 1 1
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rfelfd?3 2
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tolwfr?3 1.0d-22
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nband?3 4
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kptopt?3 2
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#DATASET4 : dielectric tensor calculation
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#****************************************
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getwfk?4 -2
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getddk?4 -1
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rfdir?4 1 1 1
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toldfe?4 1.0d-12
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rfelfd?4 3
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nband?4 4
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kptopt?4 2
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prtwf?4 0
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nbdbuf 0
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