Dear Iurii, As it turns out, posting the input files would not help much, because in the DFT+U case the noncolin flag leads to a change in the format of writing/reading of DFT+U occupations in the occup.txt file. It is unfortunate, since in my opinion, the noncolin format could be as well used for all other cases, thus making it unified. Therefore, tricks similar to ForceTheorem are no possible in the DFT+U case without changing the code. My guess, it would be easy for the person who programmed that because not so many changes are required while for me as an outsider, it would take some time to figure out all the dependencies in the code.
Best regards, Sergei Butorin From: users [mailto:[email protected]] On Behalf Of Timrov Iurii Sent: Thursday, 13 August 2020 20:13 To: [email protected] Subject: Re: [QE-users] Error of read_scf routine while reading ldaU ns Dear Sergei, Can you provide please the input files of your calculations? This will help us to understand better what is the problem. Greetings, Iurii -- Dr. Iurii Timrov Postdoctoral Researcher STI - IMX - THEOS and NCCR - MARVEL Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 ________________________________ From: users <[email protected]<mailto:[email protected]>> on behalf of Sergei Butorin <[email protected]<mailto:[email protected]>> Sent: Thursday, August 13, 2020 8:04:42 PM To: [email protected]<mailto:[email protected]> Subject: [QE-users] Error of read_scf routine while reading ldaU ns I run NSCF with SOC after the SCF run without SOC in QE-6.3 compiled with -D_OLDXML. It works well for the unpolarized case. When I expand this unpolarized case to DFT+U calculations for SCF and DFT+U+SOC for NSCF by adding U for one type of atoms, NSCF ends up with error: 'Error in routine read_scf (1): Reading ldaU ns'. I guess my questions are rather for developers. Where is the read_scf routine located? Are ldaU ns (occupancies) written in the occup.txt file in the outdir directory? If so, how can the sequence of the numbers in that file be interpreted? What is the possible reason for this error? Best regards, Dr. Sergei Butorin Uppsala University Sweden När du har kontakt med oss på Uppsala universitet med e-post så innebär det att vi behandlar dina personuppgifter. För att läsa mer om hur vi gör det kan du läsa här: http://www.uu.se/om-uu/dataskydd-personuppgifter/ E-mailing Uppsala University means that we will process your personal data. For more information on how this is performed, please read here: http://www.uu.se/en/about-uu/data-protection-policy
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