Dear all,
I have just successfully installed qe-6.0 and I realized this version,
the k+G to G correspondence has changed. The old igk(ig) has been
changed for igk_k.
My question is regarding the program "wfck2r.f90" of the PP section
which transforms the wave-function from k-space to r.
**************** wfck2r.f90 from qe-5.3.0 (and previous versions) reads:
DO ik = 1,nks
!
! prepare the indices of this k point
!
CALL gk_sort (*xk (1, ik)*, ngm, g, ecutwfc / tpiba2, npw, &
igk, g2kin)
CALL davcio (evc, 2*nwordwfc, iunwfc, ik, - 1)
do ibnd=1,nbnd
!
! I perform fourier transform
!
evc_r = cmplx(0.d0, 0.d0)
do ig = 1, npw
evc_r (nls (igk (ig) ),1 ) = evc (ig,ibnd)
enddo
CALL invfft ('Wave', evc_r(:,1), dffts)
********************************************************************
Shouldn't one pass to gk_sort the hole k point instead of the first
coordinate? *i.e. xk(:,ik) instead of xk(1,ik) *
(I am aware that in qe-6.0 this part has been replaced with igk_k.)
Thanks in advance!
--
============================================================
Aritz Leonardo Liceranzu
Department of Applied Physics II,
Faculty of Science and Technology,
University of the Basque Country (UPV/EHU)
Bº Sarriena s/n, 48940 Leioa, Spain
http://fisica.ehu.es/~aritz Fax: +34-946013500
Mail: [email protected] Phone: +34-946015338
============================================================
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