[Wien] Error in Hub-U calculation
shaymlal dayananda
kcsdayananda at yahoo.com
Mon Jun 25 16:30:49 CEST 2018
Dear Prof.Blaha
This is a reply to my original question https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17581.html, But I couldn't directly send the reply because it went for moderator approval two times and didn't appear in the mailing list. So I am sending this as a new mail. Sorry for the incontinence and I am waiting for your reply.
Thank you for your reply, I tried your instructions, but I am afraid that I am still getting the same error.
This is what I did1. I copied case.energyup/dn as case.energyup_1/dn_12 copied case.dmatup_old and case.dmatup_old to case.dmatup and case.dmatup3. removed *.bro* ( But there were no files)
And rerun the job script. But again I got the same error I got before. I noticed that now the energyup_1 file is empty again and case.enegydn_1 is missing.
I repeated this in fresh directory, but nothing changes. My lapw with spin polarization runs without any problem. Only this hubard U inclusion gives troubles. Can this be an issue with my job script (attached in the previous reply) or installation?
Thank you and I appreciate your valuable advice and support.
Daya
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