Respected Sir/Friends,
I have downloaded following pseudopotential
files for Ti and O from quantum espresso website. In the web site it is
written both are created using scalar relativistic method as written below.
O.blyp-van_ak.UPF
<http://www.quantum-espresso.org/wp-content/uploads/upf_files/O.blyp-van_ak.UPF>
Pseudopotential type: ULTRASOFT Method: Vanderbilt ultrasoft
Functional type: Becke-Lee-Yang-Parr (BLYP) exch-corr scalar relativistic
Ti.blyp-sp-van_ak.UPF
<http://www.quantum-espresso.org/wp-content/uploads/upf_files/Ti.blyp-sp-van_ak.UPF>
Pseudopotential type: ULTRASOFT
Method: Vanderbilt ultrasoft
Functional type: Becke-Lee-Yang-Parr (BLYP) exch-corr
Semi-core state in valence
scalar relativistic
But inside for Oxygen pseudopotential file it is written as " 0 The Pseudo
was generated with a Non-Relativistic Calculation". I am little bit
confused about this.
May I use these two files for TiO2 band structure calculation?
And one more thing is while I try to run the calculation I got the
following error for the above pseudopotential files
" task # 0
from read_pseudo_nl : error # 6
Reading pseudo file (qfunc)"
I did see these things for the following Ti and O pseudopotential files.
X.pz-mt_fhi.UPF, X.pbe-mt_fhi.UPF
Thanks
With Regards,
A.Suresh,
Research Scholar,
Madurai Kamaraj University,
Madurai.
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