mirror of https://github.com/abinit/abinit.git
66 lines
1.7 KiB
Plaintext
66 lines
1.7 KiB
Plaintext
# Finite difference calculation of the clamped-ion
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# piezoelectric constants of AlAs
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# (M. Veithen, 3.5.2005)
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# strain: eta_4 = 0.00
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acell1 7.5232751513E+00 7.5232751513E+00 7.5232751513E+00
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rprim1 0.0000000000E+00 7.0710678119E-01 7.0710678119E-01
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7.0710678119E-01 0.0000000000E+00 7.0710678119E-01
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7.0710678119E-01 7.0710678119E-01 0.0000000000E+00
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# strain: eta_4 = 0.01
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acell2 7.5608915270934176 7.52332217165949135 7.52332217165949135
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rprim2 0. 0.70710678118654746 0.70710678118654746
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0.70710236181059671 0.00353551180905298 0.70710236181059671
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0.70710236181059671 0.70710236181059671 0.00353551180905298
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# strain: eta_4 = -0.01
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acell3 7.48565877558004988 7.52332217165949135 7.52332217165949135
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rprim3 0. 0.70710678118654757 0.70710678118654757
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0.70710236181059671 -0.00353551180905298 0.70710236181059671
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0.70710236181059671 0.70710236181059671 -0.00353551180905298
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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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#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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# Berry phase calculation of the polarization
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#********************************************
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berryopt -1
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rfdir 1 1 1
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ndtset 3
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jdtset 1 2 3
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nbdbuf 0
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