[Wien] x kgen -hf <<

[f.tran at pci.uzh.ch]

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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