[Wien] Error in "init_mbj_lapw"

عبدالرزاق خيرالدين aalarrkh at gmail.com
Thu Jul 29 06:59:24 CEST 2021


Hi,
When run scf within TB-mBJ, I often encounter the following problem in
almost cycle 25 :
in cycle 27    ETEST: .3350395700000000   CTEST: .3759918
hup: Command not found.
 LAPW0 END
 LAPW0 END
SELECT - Error
SELECT - Error
SELECT - Error
SELECT - Error

>   stop error
**  Error in Parallel LAPW1
**  LAPW1 STOPPED at Thu 29 Jul 2021 01:34:47 AM CET
**  check ERROR FILES!
 'SELECT' - no energy limits found for atom   3  L= 1

 'SELECT' - E-bottom -200.00000   E-top -200.00000

 'SELECT' - no energy limits found for atom   3  L= 1

 'SELECT' - E-bottom -200.00000   E-top -200.00000

 'SELECT' - no energy limits found for atom   3  L= 1

 'SELECT' - E-bottom -200.00000   E-top -200.00000

 'SELECT' - no energy limits found for atom   3  L= 1

 'SELECT' - E-bottom -200.00000   E-top -200.00000
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