Dear Peter Bala and other wien2k users
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 and I try to solve it as suggested in M. list (like
increasing Rkmax,switching to broading
Check your z coordinate. At the very least, you will need more decimal
places to accurately describe the special position if it is an irrational
fraction (1./6.), but I suspect you also mixed up the crystallographic data
between two published structures in different spacegroups. If you want P31
As Martin Kroeker said, you have a positional error and x patchsymm
thinks that your z-position should be 0.8333 (i.e. 5/6). I
strongly suggest that most beginners check their structures using this
utility as it frequently finds small errors.
This may or may not solve the problem. If it does
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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