broeder-j
commented
2 years ago Dear @Sayan611, Thanks for the report and thank you for using FLEUR. This is an error related to FLEUR, not to AiiDA-FLEUR, I therefore forwarded it to the FLEUR developers. Also I suggest you post your problem here: http://fleur.xobor.de/ the fleur user forum, there all FLEUR developers and other users will find it.
To reproduce the Error you encountered , which probably has to do with parallelization more information will be helpful/need:
- How FLEUR was compiled, i.e. with which Libraries, which version of FLEUR (configure.out file or the out.xml file if the info of this is there.)
- How the job of yours was executed, i.e. the execution command.
Dear Fleur Developers, I was trying to do spin spiral scf calculation in fleur. In this attempt, I found an error while converging charge density for the nonzero value of q (qss= 0.1 0.0 0.0) which did not occur in the case of qss= 0.0 0.0 0.0 The error is: "Intel MKL ERROR: Parameter 10 was incorrect on entry to ZGEMM" I have attached the inp.xml and out file here. The error was being shown in the out file. I will be grateful if you kindly help me in this matter. Thank you.
Regards Sayan Banik
Files.zip