[Wien] error in lapw1

[Tran, Fabien]

Hi,



Maybe this is the source of your problem:

If your system has vacuum (like graphene), then you can not apply mBJ

without fixing the value of c (of the mBJ potential) to a reasonable value

(read the explanations in the last but one paragraph of Sec. 4.5.10 of the

user's guide).



F. Tran



________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of shahram soleimanpour <shsolimanpour at gmail.com>
Sent: Monday, October 28, 2019 9:08 PM
To: wien at zeus.theochem.tuwien.ac.at
Subject: [Wien] error in lapw1

Dear Prof. Blaha and Wien2k users,
I am doing MBJ calculations for graphene-like structurs
i counter with error in cycle 12 like:
error in LAPW1
 Cholesky INFO =            1
 'SECLR4' - POTRF (Scalapack/LAPACK) failed.
could you help me for solving this problem?
best,
Shahram

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