Ab_init stress perturbation theory - Department of Physics and ...
Ab_init stress perturbation theory - Department of Physics and ...
Ab_init stress perturbation theory - Department of Physics and ...
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Input file for anaddb run<br />
dieflag 3<br />
elaflag 3<br />
piez<strong>of</strong>lag 3<br />
instrflag 1<br />
!flag for relaxed-ion dielectric tensor<br />
!flag for the elastic tensor<br />
!flag for the piezoelectric rensor<br />
!flag for the internal strain tensor<br />
!the effective charge part<br />
asr 1<br />
chneut 1<br />
!Wavevector list number 1<br />
nph1l 1<br />
qph1l 0.0 0.0 0.0 1.0<br />
!Wave vector list no. 2<br />
nph2l 1<br />
qph2l 0.0 0.0 1.0 0.0<br />
New flags <strong>and</strong>/or values in violet<br />
See Test_v4/t61-70 for more examples
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