[QE-users] kpoints.x input file

Dear All, I want to generate k-points in *K_POINTS tpiba | crystal | tpiba_b | crystal_b | tpiba_c | crystal_c * *nks * *xk_x(1) * *xk_y(1)

[QE-users] Non-zero polarization in cubic KNbO3

Dear All, I want to calculate berry phase polarization in KNbO3(KNO). Ideally, for a perfect cubic KNO the polarization should be zero. However, I’m getting 0.4898671 C/m^2. I’ve no idea why am I getting this result. Can anyone help?? below are my scf.in, nscf.in and polarization part of

[QE-users] Shift current for bulk photovoltaic effect

Dear All, I want to learn to calculate shift current which is related to bulk photovoltaic effect in ABO3 oxides. Can any one help how should I start? what are the input files involve, steps, QE functions etc. is there any document in QE for this? Many thanks in advance! -- Regards, *Rajender

Re: [QE-users] [solved] Problem in using GGA+U for Sc :users Digest, Vol 135, Issue 8

Dear Dr. Giuseppe Mattioli, Thank you so much for your time. After correcting set_hubbard_n.f90 it is working fine now. Many thanks! Regards, Rajender Prasad Tiwari PhD scholar, JNU New Delhi India On Mon, Oct 8, 2018 at 3:31 PM wrote: > Send users mailing list submissions to >

[QE-users] Calculating shift current for bulk photovoltaic effect using QE

Dear All, I want to learn to calculate shift current which is related to bulk photovoltaic effect in ABO3 oxides. Can any one help how should I start? what are the input files involve, steps, QE functions etc. Many thanks in advance! -- Regards, *Rajender Tiwari* *Ph.D. Scholar* *Special

[QE-users] Problem in using GGA+U for Sc

Dear All, I'm trying to compile GGA+U for a perovskite oxide composition containing Scandium (Sc) element. As suggested in the mail "[Pw_forum] GGA+U *Giuseppe Mattioli* giuseppe.mattioli at ism.cnr.it *Mon Feb 27 11:26:06 CET 2017*" I added "Sc" in *set_hubbard_l.f90 and in *tabd.f90 as shown

[QE-users] Non zero polarization in un-distorted cubic KNbO3

Hi All, I'm calculating berry phase polarization in KNbO3(KNO). Ideally, for a perfect cubic KNO the polarization should be zero. However, I’m getting 0.4898671 C/m^2. I’ve no idea why am I getting this result. Can anyone help?? below are my scf.in, nscf.in and polarization part of nscf.out

[QE-users] Non zero polarization in un-distorted cubic KNbO3

Hi All, I'm calculating berry phase polarization in KNbO3(KNO). Ideally, for a perfect cubic KNO the polarization should be zero. However, I’m getting 0.4898671 C/m^2. I’ve no idea why am I getting this result. Can anyone help?? below are my scf.in, nscf.in and polarization part of nscf.out