[Pw_forum] How to orthonormalize evc
break_the_calculus at yahoo.com
Mon Sep 30 11:02:31 CEST 2013
Dear pwscf developers,
I'm sorry if this question is already covered before.
I tried to test Chebyshev-filtering SCF procedure describe by Zhou, et.al.
(http://dx.doi.org/10.1016/j.jcp.2006.03.017).I found that the wavefunction in pwscf is (probably, tell me if I'm wrong) given by
variable evc in wavefunctions_module.f90.
After filtering step (modifying evc) I need to orthonormalize the wavefunction.
My question is how to orthonormalize this evc?
I found the file ortho_wfc.f90 probably does the thing I need, but it is only called
from wannier_proj.f90 and not from ordinary SCF related subroutines.
Also, calculating norm of evc for one band:
norm = sqrt( zdotc( npw, evc(1:npw,ibnd),1, evc(1:npw,ibnd),1 ) )
after init_wfc(ik) in c_bands.f90 resulting in value about 1.d0/sqrt(2.d0) (for norm
conserving case). Isn't this supposed to be close to one? (please correct if I'm wrong
I'm using espresso-5.0.2, compiled with ifort and MKL.
Any responses will be appreciated. Thank you very much before.
Department of Precision Science and Applied Physics
Graduate School of Engineering
Osaka University, Suita, Osaka 565-0871, Japan
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