[Wien] run_lapw -hf (complex case)

[Luis Ogando]

   Thank you again !

2016-11-07 16:23 GMT-02:00 <tran at theochem.tuwien.ac.at>:

> yes
>
> On Monday 2016-11-07 18:08, Luis Ogando wrote:
>
> Date: Mon, 7 Nov 2016 18:08:33
>> From: Luis Ogando <lcodacal at gmail.com>
>> Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.
>> at>
>> To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>> Subject: Re: [Wien] run_lapw -hf (complex case)
>>
>>
>> Dear Prof. Tran,
>>
>>    Thank you for your attention !
>>    So, the sequence is the same for the complex and real cases with
>> non-spin-polarized systems. Am I right ?
>>    All the best,
>>                 Luis
>>
>>
>> 2016-11-07 14:50 GMT-02:00 <tran at theochem.tuwien.ac.at>:
>>      It is not necessary to include -c since the x script detects
>>      automatically if the calculation is complex.
>>
>>
>>      On Monday 2016-11-07 17:28, Luis Ogando wrote:
>>
>>            Date: Mon, 7 Nov 2016 17:28:50
>>            From: Luis Ogando <lcodacal at gmail.com>
>>            Reply-To: A Mailing list for WIEN2k users
>>            <wien at zeus.theochem.tuwien.ac.at>
>>            To: A Mailing list for WIEN2k users
>>            <wien at zeus.theochem.tuwien.ac.at>
>>            Subject: [Wien] run_lapw -hf (complex case)
>>
>>            Dear Wien2k community,
>>
>>               On page 51 of the User Guide (Wien2k 14.2) one
>>            can read the following sequence of commands
>>            corresponding to " run_lapw -hf " for the
>>            non-spin-polarized and real case:
>>
>>             x lapw0 -grr (semilocal exchange)
>>             x lapw0 (semilocal exchange-correlation)
>>             x lapw1 (semilocal orbitals)
>>             x lapw2 (semilocal bands)
>>             mv case.vectorhf case.vectorhf_old
>>             x hf (hybrid orbitals)
>>             cp case.klist_fbz case.klist, cp case.kgen_fbz
>>            case.kgen
>>             x lapw2 -hf (hybrid electron density and bands)
>>             cp case.klist_ibz case.klist, cp case.kgen_ibz
>>            case.kgen
>>             x lcore
>>             x mixer
>>
>>               I would like to know the correspondent sequence
>>            for the non-spin-polarized but complex case. It
>>            would be the same sequence but including " -c
>>            " when appropriate ?
>>               Thank you,
>>                            Luis
>>
>>
>>
>>
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>>
>>
>>
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