On 05.02.2014 14:29, Muhammad Sajjad wrote:
I am running SCF calculations for Se (structure is attached) with WCGGA
and LSDA using Wien2k 12 version. With WCGGA, an error LOPW (plan waves
exhausted) appear...
Then I used LSDA and tis time the error arises in LAPW 1 and its
It is rather strange that program cannot find the error at the stage of
initialization, because let's see: atoms 1 and 5, 2 and 4, 3 and 6 are
very-very close
ATOM -1: X=0.26900000 Y=0.00000000 Z=0.83330000
MULT= 6 ISPLIT= 8
-1: X=0.00000000 Y=0.26900000 Z=0.16663333
-1: X=0.73100000 Y=0.73100000 Z=0.49996667
-1: X=0.00000000 Y=0.26900000 Z=0.16670000
-1: X=0.26900000 Y=0.00000000 Z=0.83336667
-1: X=0.73100000 Y=0.73100000 Z=0.50003333
I'd say this is almost bug of nn.
Best wishes
Lyudmila Dobysheva
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