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
You are right, there seems to be a nn bug. This may explain everything
including the LOPW exhausted error.
On Wed, Feb 5, 2014 at 8:48 AM, Lyudmila Dobysheva lyuk...@mail.ru wrote:
On 05.02.2014 14:29, Muhammad Sajjad wrote:
I am running SCF calculations for Se (structure is attached) with
for WIEN2k users
Betreff: Re: [Wien] Persisting LOPW and LAPW1 errors - bug of nn?
You are right, there seems to be a nn bug. This may explain everything
including the LOPW exhausted error.
On Wed, Feb 5, 2014 at 8:48 AM, Lyudmila Dobysheva lyuk...@mail.ru wrote:
On 05.02.2014 14:29, Muhammad Sajjad
] Persisting LOPW and LAPW1 errors - bug of nn?
You are right, there seems to be a nn bug. This may explain everything
including the LOPW exhausted error.
On Wed, Feb 5, 2014 at 8:48 AM, Lyudmila Dobysheva lyuk...@mail.ru wrote:
On 05.02.2014 14:29, Muhammad Sajjad wrote:
I am running SCF calculations
[l-ma...@northwestern.edu]
Gesendet: Mittwoch, 5. Februar 2014 17:00
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Persisting LOPW and LAPW1 errors - bug of nn?
You are right, there seems to be a nn bug. This may explain everything
including the LOPW exhausted error.
On Wed, Feb 5
]
Gesendet: Mittwoch, 5. Februar 2014 17:00
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Persisting LOPW and LAPW1 errors - bug of nn?
You are right, there seems to be a nn bug. This may explain everything
including the LOPW exhausted error.
On Wed, Feb 5, 2014 at 8:48 AM, Lyudmila
. Februar 2014 19:22
Cc: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Persisting LOPW and LAPW1 errors - bug of nn?
Line 303 of nn.f can be changed to
IF((DIST.LT..001).and.(K.eq.index)) GO TO 110
Note: this will now trap many cases with inappropriate precision with
1/3, 5/6 or similar
...@northwestern.edu]
Gesendet: Mittwoch, 5. Februar 2014 19:22
Cc: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Persisting LOPW and LAPW1 errors - bug of nn?
Line 303 of nn.f can be changed to
IF((DIST.LT..001).and.(K.eq.index)) GO TO 110
Note: this will now trap many cases
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