Re: [Wien] Persisting LOPW and LAPW1 errors - bug of nn?

2014-02-05 Thread Lyudmila Dobysheva
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

Re: [Wien] Persisting LOPW and LAPW1 errors - bug of nn?

2014-02-05 Thread Laurence Marks
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

Re: [Wien] Persisting LOPW and LAPW1 errors - bug of nn?

2014-02-05 Thread Fecher, Gerhard
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

Re: [Wien] Persisting LOPW and LAPW1 errors - bug of nn?

2014-02-05 Thread Laurence Marks
] 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

Re: [Wien] Persisting LOPW and LAPW1 errors - bug of nn?

2014-02-05 Thread Laurence Marks
[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

Re: [Wien] Persisting LOPW and LAPW1 errors - bug of nn?

2014-02-05 Thread Laurence Marks
] 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

Re: [Wien] Persisting LOPW and LAPW1 errors - bug of nn?

2014-02-05 Thread Fecher, Gerhard
. 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

Re: [Wien] Persisting LOPW and LAPW1 errors - bug of nn?

2014-02-05 Thread Muhammad Sajjad
...@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