[Wien] Fixed spin calculations with antiferromagnetic order

[Zhu, Jianxin]

Gavin,

Are you saying for version 12.1, I should also comment out line 580?

Thanks,

Jianxin


From: Gavin Abo <gsabo at crimson.ua.edu<mailto:gsabo at crimson.ua.edu>>
Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at<mailto:wien at zeus.theochem.tuwien.ac.at>>
Date: Sunday, December 1, 2013 11:40 AM
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at<mailto:wien at 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 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, 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, "tran at theochem.tuwien.ac.at"<mailto:tran at theochem.tuwien.ac.at><tran at theochem.tuwien.ac.at><mailto:tran at theochem.tuwien.ac.at> wrote:



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 calculations for
antiferromagnetic order in Wien2k?

Thanks,
Alaska

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