[Wien] run_lapw -hf (complex case)

[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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