[Wien] x kgen -hf <<
f.tran at pci.uzh.ch
f.tran at pci.uzh.ch
Sun Mar 17 09:07:25 CET 2013
Maybe not, because it's better to be asked to enter first the data for the non-reduced k-mesh and then for the
reduced k-mesh. Anyway, in the next release of wien2k there will be a new script (from Mr. D. Koller) of run_kgenhf_lapw where we have
to enter only once the data for the non-reduced k-mesh.
-----wien-bounces at zeus.theochem.tuwien.ac.at wrote: -----
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
From: Saeid Jalali
Sent by: wien-bounces at zeus.theochem.tuwien.ac.at
Date: 03/16/2013 11:06PM
Subject: Re: [Wien] x kgen -hf <<
Fabien, and Gavin, I agree with your point concerning the redklist. But, we can shift the x kgen -hf and its corresponded "cp" lines to the end of the file as follows, cannot we?
---------------------simplified run_kgenhf_lapw--------------
...
x kgen -fez
mv $file.klist $file.klist_fbz
mv $file.kgen $file.kgen_fbz
if ( $redklist == 'redklist' ) then
echo " Choose a reduced k-mesh which is a subset of the original one."
sleep 1
x kgen -fbz
mv $file.klist $file.klist_rfbz
endif
x kgen -hf
cp $file.klist $file.klist_ibz
cp $file.kgen $file.kgen_ibz---------------------end-----------------------
--- On Sat, 3/16/13, f.tran at pci.uzh.ch <f.tran at pci.uzh.ch> wrote:
From: f.tran at pci.uzh.ch <f.tran at pci.uzh.ch>
Subject: Re: [Wien] x kgen -hf <<
To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
Date: Saturday, March 16, 2013, 9:51 AM
Yes, the two cp are needed if redklist part is executed.
-----wien-bounces at zeus.theochem.tuwien.ac.at wrote: -----
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
From: Gavin Abo
Sent by: wien-bounces at zeus.theochem.tuwien.ac.at
Date: 03/16/2013 04:22PM
Subject: Re: [Wien] x kgen -hf <<
I think you shouldn't change it. It looks like the redklist (if statement) needs the two cp lines such that it cannot be simplified.
On Mar 16, 2013 8:17 AM, "Saeid Jalali" <s_jalali_a at yahoo.com> wrote:
So in this case, can the run_kgenhf_lapw script a little bit simplifies as follows?
---------original run_kgenhf_lapw-----------
...
x kgen -hf
mv $file.klist $file.klist_ibz
mv $file.kgen $file.kgen_ibz
x kgen -fbz
mv $file.klist $file.klist_fbz
mv $file.kgen $file.kgen_fbz
if ( $redklist == 'redklist' ) then
echo " Choose a reduced k-mesh which is a subset of the original one."
sleep 1
x kgen -fbz
mv $file.klist $file.klist_rfbz
endif
cp $file.klist_ibz $file.klist
cp $file.kgen_ibz $file.kgen
---------------------end------------
---------------------simplified run_kgenhf_lapw--------------
...
x kgen -fbz
mv $file.klist $file.klist_fbz
mv $file.kgen $file.kgen_fbz
x kgen -hf
cp $file.klist $file.klist_ibz
cp $file.kgen $file.kgen_ibz
if ( $redklist == 'redklist' ) then
echo " Choose a reduced k-mesh which is a subset of the original one."
sleep 1
x kgen -fbz
mv $file.klist $file.klist_rfbz
endif
---------------------end-----------------------
Two last lines of the script can be removed if we exchange the locations of the x kgen -hf and x kgen -fbz and their associated mv commands. Right?
Sincerely yours,
S. Jalali
/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
Saeid Jalali Asadabadi,
Department of Physics, Faculty of Science,
University of Isfahan (UI), Hezar Gerib Avenue,
81744 Isfahan, Iran.
Phones:
Dep. of Phys. :+98-0311-793 2435
Office :+98-0311-793 4776
Fax No. :+98-0311-793 4800
E-mail :sjalali at phys.ui.ac.ir
:sjalali at sci.ui.ac.ir
:sjalali at mailaps.org
:saeid.jalali.asadabadi at gmail.com
:s_jalali_a at yahoo.com
Homepage :http://sci.ui.ac.ir/~sjalali
www :http://www.ui.ac.ir
/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
--- On Sat, 3/16/13, f.tran at pci.uzh.ch <f.tran at pci.uzh.ch> wrote:
From: f.tran at pci.uzh.ch <f.tran at pci.uzh.ch>
Subject: [Wien] x kgen -hf <<
To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
Date: Saturday, March 16, 2013, 7:02 AM
-hf only means that in addition case.outputkgenhf is generated. The other files are not changed.
F. Tran
-----wien-bounces at zeus.theochem.tuwien.ac.at wrote: -----
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
From: Saeid Jalali
Sent by: wien-bounces at zeus.theochem.tuwien.ac.at
Date: 03/16/2013 02:13PM
Subject: [Wien] x kgen -hf <<=?=>> x kgen
Hi,Are there any differences between x kgen -hf and x kgen? For a (one atomic) fcc case, the generated case.klist, case.kgen, and case.outputkgen files by x kgen are found to be the same as those generated by x kgen -hf. When do the differences appeared?
Sincerely yours,
S. Jalali
/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
Saeid Jalali Asadabadi,
Department of Physics, Faculty of Science,
University of Isfahan (UI), Hezar Gerib Avenue,
81744 Isfahan, Iran.
Phones:
Dep. of Phys. :+98-0311-793 2435
Office :+98-0311-793 4776
Fax No. :+98-0311-793 4800
E-mail :sjalali at phys.ui.ac.ir
:sjalali at sci.ui.ac.ir
:sjalali at mailaps.org
:saeid.jalali.asadabadi at gmail.com
:s_jalali_a at yahoo.com
Homepage :http://sci.ui.ac.ir/~sjalali
www :http://www.ui.ac.ir
/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
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