Yes, sorry this is probably line 489 in the version of runfsm_lapw that
you have.
Are you meaning the line 489?
Thanks,
Jianxin
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-To: A Mailing list for WIEN2k users
Date: Monday, December 2, 2013 3:26 AM
To: "wien@zeus.theochem.tuwien.ac.at"
Subject: [Wien] Fixed spin calculations with antiferromagnetic order
Hello all,
Sorry, in a previous e-mail I made a mistake. In fact, this is the line
499
if ( "
Are you meaning the line 489?
Thanks,
Jianxin
-Original Message-
From: "t...@theochem.tuwien.ac.at"
Reply-To: A Mailing list for WIEN2k users
Date: Monday, December 2, 2013 3:26 AM
To: "wien@zeus.theochem.tuwien.ac.at"
Subject: [Wien] Fixed spin calculations wi
Hello all,
Sorry, in a previous e-mail I made a mistake. In fact, this is the line 499
if ( "$orb2" == "-orb" ) goto lcore
which must be deleted. The following line (606) is ok and should NOT be
deleted
if ( "$orb2" == "-orb" ) goto lcore1
Note the difference ("lcore" versus "lcore1"). I atta
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 W
g list for WIEN2k users
mailto:wien@zeus.theochem.tuwien.ac.at>>
Date: Sunday, December 1, 2013 4:36 PM
To: A Mailing list for WIEN2k users <mailto:wien@zeus.theochem.tuwien.ac.at>>
Subject: Re: [Wien] Fixed spin calculations with antiferromagnetic order
I looked at it more c
.ac.at>>
Date: Sunday, December 1, 2013 4:36 PM
To: A Mailing list for WIEN2k users
mailto:wien@zeus.theochem.tuwien.ac.at>>
Subject: Re: [Wien] Fixed spin calculations with antiferromagnetic order
I looked at it more carefully. No, do not comment line 603 in 13.1 (line 580
in 12.1). I
o: A Mailing list for WIEN2k users <mailto:wien@zeus.theochem.tuwien.ac.at>>
Subject: Re: [Wien] Fixed spin calculations with antiferromagnetic order
*13.1*
if ( "$orb2" == "-orb" ) goto lcore1 <= Line 596
...
lcore1: <= Line 602
cp $file.i
t for WIEN2k users
mailto:wien@zeus.theochem.tuwien.ac.at>>
Subject: Re: [Wien] Fixed spin calculations with antiferromagnetic order
13.1
if ( "$orb2" == "-orb" ) goto lcore1 <= Line 596
...
lcore1: <= Line 602
cp $file.in2_fsm $file.in2c <= Line 603
If we rem
Yes, apparently it's only recently (in version 13) that the line was
introduced.
On Sun, 1 Dec 2013, Zhu, Jianxin wrote:
There is no such a line in the runfsm_lapw with version up to 12.1.
Which version are you referring to, 13.1?
Thanks,
Jianxin
On 12/1/13 2:00 AM, "t...@theochem.tuwien.a
*13.1*
if ( "$orb2" == "-orb" ) goto lcore1 <= Line 596
...
lcore1: <= Line 602
cp $file.in2_fsm $file.in2c <= Line 603
If we remove/comment 596, it looks like 602 and 603 will not be used,
should we comment/remove them?
*12.1*
cp $file.in2_fsm $file.in2c <= Line 580
On 12/1/2013 11:18 AM,
There is no such a line in the runfsm_lapw with version up to 12.1.
Which version are you referring to, 13.1?
Thanks,
Jianxin
On 12/1/13 2:00 AM, "t...@theochem.tuwien.ac.at"
wrote:
>Related to your question, recently a severe bug in the
>script runfsm_lapw was fixed:
>
>The following line h
Related to your question, recently a severe bug in the
script runfsm_lapw was fixed:
The following line has to be removed or commented
if ( "$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 ca
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:
Dear Prof. Blaha and others,
Is it possible to do fixed spin moment calculations for
antiferromagnetic order in Wien2k?
Thanks,
Alaska
Dear Prof. Blaha and others,
Is it possible to do fixed spin moment calculations for
antiferromagnetic order in Wien2k?
Thanks,
Alaska
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