[Pw_forum] Scalar or non-scalar Pseudopotential files in pwscf:Reg

Suresh A suresh2007pgp19 at gmail.com
Mon Jun 20 12:48:56 CEST 2016


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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