yes
On Monday 2016-11-07 18:08, Luis Ogando wrote:
Date: Mon, 7 Nov 2016 18:08:33
From: Luis Ogando <lcoda...@gmail.com>
Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
To: A Mailing list for WIEN2k users <wien@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 <t...@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 <lcoda...@gmail.com>
Reply-To: A Mailing list for WIEN2k users
<wien@zeus.theochem.tuwien.ac.at>
To: A Mailing list for WIEN2k users
<wien@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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