[Wien] Fixed spin calculations with antiferromagnetic order

[Zhu, Jianxin]

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 <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 4:36 PM
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

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, Zhu, Jianxin wrote:
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:


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