Re: [Wien] Problem with k-parallel

2016-03-10 Thread Maciej Polak 

Dear Prof. Blaha,

Thank you very much for your support. I changed the code according to 
your suggestions and it seems to work better now. I will be testing it 
though and let you know if any other issues arise.


Thanks again,

Best regards,

Maciej Polak



On 03/09/2016 05:06 PM, Peter Blaha wrote:

Just put it to /tmp.

(There was a suggestion in the mailing list that someone wanted to 
change /tmp to some other directory, which is tedious in the old 
versions. With a variable $tmp_dir  this is "easy" to change and will 
be active in the next release.



On 03/09/2016 04:27 PM, Maciej Polak wrote:

Dear Prof. Blaha,

Thank you for your answer. I found the appropriate part of my 
lapw2para and substituted it with what you suggested.
However, one of the changes that I notice here is that you changed 
tmp for $tmp_dir. This $tmp_dir is a new variable which is not 
recognized by my script (tmp_dir: Undefined variable.). What is the 
meaning of this variable?


Thank you again for finding the time to reply to my email.

Best regards,

Maciej Polak

P.S In case you need it, I post the unmodified part of my code:


set i = 1
while ($i <= $maxproc)
# if ($debug > 0) echo -n "$i "
  cp $def.def /tmp/.tmp.$user.$$
  #subsituting in files:
  cat  /tmp/.tmp1.$user.$$
  sed "s/vector_${i}dn_$i/vectordn_$i/" 
/tmp/.tmp1.$user.$$>/tmp/.tmp2.$user.$$
  sed "s/vector_${i}up_$i/vectorup_$i/" 
/tmp/.tmp2.$user.$$>/tmp/.tmp1.$user.$$
  sed "s/vector_${i}so_$i/vectorso_$i/" 
/tmp/.tmp1.$user.$$>/tmp/.tmp2.$user.$$
  sed "s/energy_${i}up_$i/energyup_$i/" 
/tmp/.tmp2.$user.$$>/tmp/.tmp1.$user.$$
  sed "s/energy_${i}dn_$i/energydn_$i/" 
/tmp/.tmp1.$user.$$>/tmp/.tmp2.$user.$$
  sed "s/energy_${i}so_$i/energyso_$i/" 
/tmp/.tmp2.$user.$$>/tmp/.tmp1.$user.$$
  sed "s/energyso_${i}dn_$i/energysodn_${i}/" 
/tmp/.tmp1.$user.$$>/tmp/.tmp2.$u$
  sed "s/energy_${i}dum_$i/energydum_$i/" 
/tmp/.tmp2.$user.$$>/tmp/.tmp1.$user.$
  sed "s/vector_${i}so_${i}dn_$i/vectorsodn_$i/" 
/tmp/.tmp1.$user.$$>/tmp/.tmp2$
  sed "s/vector_${i}dum_${i}dn_$i/vectordumdn_$i/" 
/tmp/.tmp2.$user.$$>"$def"_$$

  @ i ++
end


W dniu 09/03/16 13:45 Peter Blaha  
napisał:


Hi,

Yes, we had have recently also such a problem. It comes from slow 
disk I/O.


A fie like /tmp/.tmp2.mpolak.50255

is a temporary file created by lapw2para and is used when we modify 
the lapw2_xx.def files by a couple of sed commands.


Because of this I've reduced the sed commands in my version of 
lapw2para. Unfortunately, I cannot post the script because it will 
not be compatible with your WIEN2k version, but I can tell you what 
we did and since then these errors did not show up anymore.


Please identify the following lines in your lapw2para and modify it 
like shown below:

...
#creating def files
set i = 1
while ($i <= $maxproc)
# if ($debug > 0) echo -n "$i "
cp $def.def $tmp_dir/.tmp.$user.$$
#subsituting in files:
cat <$tmp_dir/.script.$user.$$
s/vectorso$dnup/&_$i/w $tmp_dir/.mist.$user.$$
s/vectorso$updn/&_$i/w $tmp_dir/.mist.$user.$$
s/vectordum$dnup/&_$i/w $tmp_dir/.mist.$user.$$
s/vectordum$updn/&_$i/w $tmp_dir/.mist.$user.$$
s/vector$dnup'/vector${dnup}_$i'/w $tmp_dir/.mist.$user.$$
s/vector$updn'/vector${updn}_$i'/w $tmp_dir/.mist.$user.$$
s/energyso$dnup/&_$i/w $tmp_dir/.mist.$user.$$
s/energyso$updn/&_$i/w $tmp_dir/.mist.$user.$$
s/energydum/&_$i/w $tmp_dir/.mist.$user.$$
s/energy$dnup'/energy${dnup}_$i'/w $tmp_dir/.mist.$user.$$
s/energy$updn'/energy${updn}_$i'/w $tmp_dir/.mist.$user.$$
s/\(weigh$dnup\)'/\1_$i'/w $tmp_dir/.mist.$user.$$
s/\(weigh$updn\)'/\1_$i'/w $tmp_dir/.mist.$user.$$
s/\(weightaverso$updn\)'/\1_$i'/w $tmp_dir/.mist.$user.$$
s/normso$dnup/&_$i/w $tmp_dir/.mist.$user.$$
s/normso$updn/&_$i/w $tmp_dir/.mist.$user.$$
s/output2${updn}$eece/&_$i/w $tmp_dir/.mist.$user.$$
s/clmval${updn}$eece/&_$i/w $tmp_dir/.mist.$user.$$
s/vrespval$updn/&_$i/w

Re: [Wien] Crystal structure that XCrySDen cannot visualize

2016-03-10 Thread delamora 
Thank you Lyudmila,
I am using the XCrySDen-1.5.25, and maybe it is why I am having this 
problem.
It is a curious problem that does not worry me;
If I put an atom in an hexagonal cell;
a=b=4A, c=5A
Atom 1: 0,0,0
Atom 2: x,x, y
the system changes to 8 Cm and I cannot visualize it, but if I change gamma by 
a small angle then I have no problem, and if I do not change the angle I can go 
and calculate the electronic properties.
If c=6A then I do not have this problem.

On the other hand I am studying
Gd + H2O -> GdO + H2

Pablo


De: wien-boun...@zeus.theochem.tuwien.ac.at 
 en nombre de Lyudmila Dobysheva 

Enviado: miércoles, 9 de marzo de 2016 04:57 a. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] Crystal structure that XCrySDen cannot visualize

08.03.2016 22:19, delamora wrote:
> that there is a problem, but what I see is that it is with XCrySDen and
> not with WIEN2k.
> Well, this structure cannot be visualized with XCrySDen
> Structure that cannot be visualized
> more GdO-H2-C.struct

Dear Pablo,

I have taken your struct file and it passed well through my Xcrysden
(see in attachments), so cannot see your problem.

By the way, I'd say this is not
 > Gd and H2O
but an oxide of Gd with H2 molecules.

Best wishes
   Lyudmila Dobysheva
--
Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
426001 Izhevsk, ul.Kirova 132
RUSSIA
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Tel.:7(3412) 432045(office), 722529(Fax)
E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office)
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http://ftiudm.ru/content/view/25/103/lang,english/
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