Re: [QE-users] reading INPUTGIPAW namelist error

2020-03-25 Thread Paolo Giannozzi
"Error in routine gipaw_readin (1): reading inputgipaw namelist" means that the file with the ... / namelist is nonexistent, empty, corrupted, or that the namelist has a problem. Typically, there is a syntax error or something that disturbs its reading anyway:

[QE-users] Bandgap Improvement

2020-03-25 Thread Fariba Islam
Dear QE Users, I heard that to improve the bandgap of silicon Hubbabrd parameter has to be used. What is it actually? How can I include it in the code? ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list

[QE-users] reading INPUTGIPAW namelist error

2020-03-25 Thread Gregor Mali
Dear QE-GIPAW users and developers, I am trying to calculate hyperfine coupling constants for various solids containing Cu. For 4 different solids SCF and GIPAW calculations finished successfully. For 1 solid, after successful SCF calculation, GIPAW immediately ended with the following

[QE-users] Band inversion using ab initio

2020-03-25 Thread Sitangshu Bhattacharya
Dear Sir, I was wondering if there is a way to figure out/recognize the band inversions in topological semiconductors under spin-orbit effect using ab-initio mechanism? Regards, ** Sitangshu Bhattacharya (সিতাংশু ভট্টাচার্য), Ph.D Assistant Professor,

Re: [QE-users] Finding a ready to use Norm-Conserving pseudo-potential files for In and Se

2020-03-25 Thread Paolo Giannozzi
Several other pseudopotential tables are listed in the column at the left of this page: http://www.quantum-espresso.org/pseudopotentials More information can be found in the topmost link on the left ( http://www.quantum-espresso.org/pseudopotentials/about). The directory upftools/ contains

Re: [QE-users] Finding a ready to use Norm-Conserving pseudo-potential files for In and Se

2020-03-25 Thread Paolo Giannozzi
(the files you sent are not in UPF format, by the way) On Wed, Mar 25, 2020 at 8:26 AM Paolo Giannozzi wrote: > Several other pseudopotential tables are listed in the column at the left > of this page: >http://www.quantum-espresso.org/pseudopotentials > More information can be found in the