Peter Blaha wrote:
The orthogonality check in lopw.f in version 12.1 is too strict.
Please use the attached replacement of SRC_lapw1/lopw.f
recompile: make, cp lapw1 ..
Thanks for quick fix, everything is going smoothly now.
Regards,
Bogdan
Respected Prof. Blaha and dear Wien2k users
I am facing problem with lapw1 during scf of supercell in NaCl structure.
The error as:
lapw1.error
'SELECT' - no energy limits found for L= 2
'SELECT' - E-bottom -200.0 E-top -200.0
I have tried all
It does not help to repeat the same question again.
With this info, nobody can help.
Am 21.05.2011 09:44, schrieb Pooja Rana:
Respected Prof. Blaha and dear Wien2k users
I am facing problem with lapw1 during scf of supercell in NaCl structure.
The error as:
lapw1.error
'SELECT' - no energy
Respected Prof. Blaha and dear Wien2k users
I am facing problem with lapw1 during scf of supercell in NaCl structure.
The error as:
lapw1.error
'SELECT' - no energy limits found for L= 2
'SELECT' - E-bottom -200.0 E-top -200.0
I have tried all
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