[QE-users] Error of read_scf routine while reading ldaU ns

[Timrov Iurii]

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 <users-bounces at lists.quantum-espresso.org> on behalf of Sergei Butorin <sergei.butorin at physics.uu.se>
Sent: Thursday, August 13, 2020 8:04:42 PM
To: users at lists.quantum-espresso.org
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








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