Related to your question, recently a severe bug in the
script runfsm_lapw was fixed:
The following line has to be removed or commented
if ( $orb2 == -orb ) goto lcore1
F. Tran
On Sat, 30 Nov 2013, Alaska Subedi wrote:
Dear Prof. Blaha and others,
Is it possible to do fixed spin moment
Yes, apparently it's only recently (in version 13) that the line was
introduced.
On Sun, 1 Dec 2013, Zhu, Jianxin wrote:
There is no such a line in the runfsm_lapw with version up to 12.1.
Which version are you referring to, 13.1?
Thanks,
Jianxin
On 12/1/13 2:00 AM,
Gavin,
Are you saying for version 12.1, I should also comment out line 580?
Thanks,
Jianxin
From: Gavin Abo gs...@crimson.ua.edumailto:gs...@crimson.ua.edu
Reply-To: A Mailing list for WIEN2k users
wien@zeus.theochem.tuwien.ac.atmailto:wien@zeus.theochem.tuwien.ac.at
Date: Sunday, December
Dear Shahrbano
... But, we still do not know what is the role of * in tmp=$(grep
lapw1 *-c $SEEDNAME.dayfile). As far as I know –c flag is necessary
when inversion symmetry is break down and complex calculations are needed to
be performed by the WIEN2k code. I am not aware about *-c flag.
I looked at it more carefully. No, do not comment line 603 in 13.1
(line 580 in 12.1). It is still used if line 596 in 13.1 is commented.
On the other hand, line 603 is no longer used and could be commented,
but it likely does not hurt if you keep it. Kind regards.
On 12/1/2013 2:13 PM,
Hi Gavin,
In the following message, you suggest not comment line 603.
You then say line 603 is no linger in use. Are you saying line 602 instead?
Thanks,
Jianxin
From: Gavin Abo gs...@crimson.ua.edumailto:gs...@crimson.ua.edu
Reply-To: A Mailing list for WIEN2k users
Yes, a typo.
On 12/1/2013 5:58 PM, Zhu, Jianxin wrote:
Hi Gavin,
In the following message, you suggest not comment line 603.
You then say line 603 is no linger in use. Are you saying line 602
instead?
Thanks,
Jianxin
From: Gavin Abo gs...@crimson.ua.edu mailto:gs...@crimson.ua.edu
01.12.2013 00:06, t...@theochem.tuwien.ac.at пишет:
No, it is not possible to fix the spin moment in a sphere. Only the total
spin moment in the unit cell can be fixed.
On Sat, 30 Nov 2013, Alaska Subedi wrote:
Is it possible to do fixed spin moment calculations for
antiferromagnetic order in
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