mirror of https://github.com/abinit/abinit.git
79 lines
1.6 KiB
Plaintext
79 lines
1.6 KiB
Plaintext
# Linear response calculation for AlAs
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# Perturbation: strain
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# (M. Veithen, 28.4.2005)
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#Definition of lattice parameters
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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 atomic positions and types
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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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#Parameters of the SCF cycles
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#****************************
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iscf 5
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nstep 100
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#Pland wave basis and k-point grid
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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 4 jdtset 1 2 3 4
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#DATASET1 : scf calculation: GS WF in the BZ
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#********************************************
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prtden1 1
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kptopt1 1
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toldfe1 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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getden2 1
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kptopt2 2
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iscf2 -2
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getwfk2 1
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tolwfr2 1.0d-22
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nband2 4
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#DATASET3 : ddk on the MP grid of k-points
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#*****************************************
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getwfk3 2
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rfdir3 1 1 1
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rfelfd3 2
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tolwfr3 1.0d-22
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nband3 4
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kptopt3 2
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#DATASET4 : strain response
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#**************************
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getwfk4 2
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getddk4 3
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rfdir4 1 1 1
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rfstrs4 3
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toldfe4 1.0d-12
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nband4 4
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kptopt4 2
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nbdbuf 0
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