[Wien] Fixed spin calculations with antiferromagnetic order

[tran at theochem.tuwien.ac.at]

No, line 499:
if ( "$orb2" == "-orb" ) goto lcore
which was anyway introduced only recently in WIEN2k_13


On Mon, 2 Dec 2013, Zhu, Jianxin wrote:

> Are you meaning the line 489?
>
> Thanks,
>
> Jianxin
>
> -----Original Message-----
>
> From: "tran at theochem.tuwien.ac.at" <tran at theochem.tuwien.ac.at>
> Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> Date: Monday, December 2, 2013 3:26 AM
> To: "wien at zeus.theochem.tuwien.ac.at" <wien at 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 ( "$orb2" == "-orb" ) goto lcore
>>
>> which must be deleted. The following line (606) is ok and should NOT be
>> deleted
>>
>> if ( "$orb2" == "-orb" ) goto lcore1
>>
>> Note the difference ("lcore" versus "lcore1"). I attached a corrected
>> script runfsm_lapw. The bug was affecting "runfsm_lapw -orb" such that the
>> results were wrong.
>>
>> F. Tran
>
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