mirror of https://github.com/abinit/abinit.git
54 lines
916 B
Plaintext
54 lines
916 B
Plaintext
ndtset 6 jdtset 1 2 3 4 5 6
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ngkpt1 6 6 6
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ngkpt2 8 8 8
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ngkpt3 10 10 10
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ngkpt4 12 12 12
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ngkpt5 14 14 14
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ngkpt6 16 16 16
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#Definition de la maille elementaire
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#**********************************
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acell 3*1.0616530850E+01
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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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xred 0 0 0
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0.25 0.25 0.25
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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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kptopt 1
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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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#Structural relaxation
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#*********************
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ionmov 3
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optcell 2
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toldfe 1.0d-14
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tolmxf 5.0d-6
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ntime 100
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