[Wien] Fixed spin calculations with antiferromagnetic order

Gavin Abo gsabo at crimson.ua.edu
Sun Dec 1 19:40:39 CET 2013


*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"
> <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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