Re: [Wien] w2web xcrysden problem

[Straus, Daniel B]

Hi Gavin,

I am using ver 23.2.

Modifying viewxcrys.pl in the way you suggested fixed the problem.

Thanks for the help.

Daniel Straus
Assistant Professor
Department of Chemistry
Tulane University
5088 Percival Stern Hall
6400 Freret Street
New Orleans, LA 70118
(504) 862-3585
http://straus.tulane.edu/


From: Gavin Abo 
Sent: Tuesday, April 23, 2024 10:34 PM
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] w2web xcrysden problem


What WIEN2k version are you using?

Could you provide what XCRYSDEN_TOPDIR is?

It looks like the Perl code in WIEN2k 23.2 is implemented differently between 
that of "view structure" and that of the "Calculate density with XCrysDen" and 
"View density with XCrysDen" in w2web.

For "view structure", in SRC_w2web/htdocs/util/viewxcrys.pl, it looks like 
XCRYSDEN_TOPDIR runs through some regular expressions [1] before getting stored 
in the XCRYSDENDIR variable before it executes the XCrysDen command:

${XCRYSDENDIR}xcrysden --wien_struct $DIR

On the other hand, "Calculate density with XCrysDen" and "View density with 
XCrysDen" in SRC_w2web/htdocs/util/rhoxcrys.pl executes XCrysDen commands, 
respectively, as:

xcrysden --wien_density $DIR

xcrysden --wien_renderdensity $DIR

Since the above two calls work fine on your computer system, you could maybe 
find "${XCRYSDENDIR}xcrysden --wien_struct $DIR" in viewxcrys.pl and try 
removing the ${XCRYSDENDIR} to make the XCrysDen command similar:

xcrysden --wien_struct $DIR"

[1] https://en.wikipedia.org/wiki/Regular_expression
Kind Regards,
Gavin
WIEN2k user

On 4/23/2024 9:35 AM, Straus, Daniel B wrote:
I am having a problem where only some of the xcrysden functionality works in 
w2web.

Execution-->view structure does not work. The following message is printed:
View structure with XCrysDen
Requires X-Windows system ...

However, if I go to Tasks-->El. Dens. and click either the Calculate density 
with XCrysDen or View density with XCrysDen, xcrysden opens and works fine.

The XCRYSDEN_TOPDIR environment variable is set correctly.

Any suggestions?

Thank you!


Daniel Straus
Assistant Professor
Department of Chemistry
Tulane University
5088 Percival Stern Hall
6400 Freret Street
New Orleans, LA 70118
(504) 862-3585
http://straus.tulane.edu/
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Re: [Wien] w2web xcrysden problem

[Gavin Abo]

What WIEN2k version are you using?

Could you provide what XCRYSDEN_TOPDIR is?

It looks like the Perl code in WIEN2k 23.2 is implemented differently 
between that of "view structure" and that of the "Calculate density with 
XCrysDen" and "View density with XCrysDen" in w2web.


For "view structure", in SRC_w2web/htdocs/util/viewxcrys.pl, it looks 
like XCRYSDEN_TOPDIR runs through some regular expressions [1] before 
getting stored in the XCRYSDENDIR variable before it executes the 
XCrysDen command:


${XCRYSDENDIR}xcrysden --wien_struct $DIR

On the other hand, "Calculate density with XCrysDen" and "View density 
with XCrysDen" in SRC_w2web/htdocs/util/rhoxcrys.pl executes XCrysDen 
commands, respectively, as:


xcrysden --wien_density $DIR

xcrysden --wien_renderdensity $DIR

Since the above two calls work fine on your computer system, you could 
maybe find "${XCRYSDENDIR}xcrysden --wien_struct $DIR" in viewxcrys.pl 
and try removing the ${XCRYSDENDIR} to make the XCrysDen command similar:


xcrysden --wien_struct $DIR"

[1] https://en.wikipedia.org/wiki/Regular_expression

Kind Regards,
Gavin
WIEN2k user

On 4/23/2024 9:35 AM, Straus, Daniel B wrote:


I am having a problem where only some of the xcrysden functionality 
works in w2web.


Executionàview structure does not work. The following message is printed:

*View structure with XCrysDen*

Requires X-Windows system ...

However, if I go to TasksàEl. Dens. and click either the Calculate 
density with XCrysDen or View density with XCrysDen, xcrysden opens 
and works fine.


The XCRYSDEN_TOPDIR environment variable is set correctly.

Any suggestions?

Thank you!

Daniel Straus

Assistant Professor

Department of Chemistry

Tulane University

5088 Percival Stern Hall

6400 Freret Street

New Orleans, LA 70118

(504) 862-3585

http://straus.tulane.edu/ 
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[Wien] w2web xcrysden problem

[Straus, Daniel B]

I am having a problem where only some of the xcrysden functionality works in 
w2web.

Execution-->view structure does not work. The following message is printed:
View structure with XCrysDen
Requires X-Windows system ...

However, if I go to Tasks-->El. Dens. and click either the Calculate density 
with XCrysDen or View density with XCrysDen, xcrysden opens and works fine.

The XCRYSDEN_TOPDIR environment variable is set correctly.

Any suggestions?

Thank you!


Daniel Straus
Assistant Professor
Department of Chemistry
Tulane University
5088 Percival Stern Hall
6400 Freret Street
New Orleans, LA 70118
(504) 862-3585
http://straus.tulane.edu/


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Re: [Wien] w2web fat band plortting does not work with limited energy range in case.inq

[Lyudmila Dobysheva via Wien]

30.03.2023 14:22, Lyudmila Dobysheva via Wien wrote:

-1.0   1.0   Emin  Emax
2 number of atoms
3   1  0  1   iatom,qsplit,symmetrize,locrot
3   0  1  2  nL, l-values
0 0 1
4   1  0  1   iatom,qsplit,symmetrize,locrot
3   0  1  2  nL, l-values
0 0 1
I'd say that 0 0 1 line (new axis z) should be only once:


No, I was wrong, I didn't pay attention to the locrot parameter

Best wishes
Lyudmila Dobysheva
--
http://ftiudm.ru/content/view/25/103/lang,english/
Institute of Physics and Technology,
Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
426000 Izhevsk Kirov str. 132
Russia
---
Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home)
Skype: lyuka18 (office), lyuka17 (home)
E-mail: lyuk...@mail.ru (office), lyuk...@gmail.com (home)

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Re: [Wien] w2web fat band plortting does not work with limited energy range in case.inq

[Lyudmila Dobysheva via Wien]

26.03.2023 15:52, pluto via Wien wrote:
To limit the size of the case.qtl I often limit the energy range and the 
printed atoms in case.inq. For example, out of many atoms I only use 2 
atoms, and I set the -1 to 1 range:


-1.0   1.0   Emin  Emax
    2 number of atoms
    3   1  0  1   iatom,qsplit,symmetrize,locrot
3   0  1  2  nL, l-values
0 0 1
    4   1  0  1   iatom,qsplit,symmetrize,locrot
3   0  1  2  nL, l-values
0 0 1

I'd say that 0 0 1 line (new axis z) should be only once:

-1.0   1.0   Emin  Emax
   2 number of atoms
   3   1  0  1   iatom,qsplit,symmetrize,locrot
3   0  1  2  nL, l-values
   4   1  0  1   iatom,qsplit,symmetrize,locrot
3   0  1  2  nL, l-values
0 0 1

Best wishes
Lyudmila Dobysheva
--
http://ftiudm.ru/content/view/25/103/lang,english/
Institute of Physics and Technology,
Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
426000 Izhevsk Kirov str. 132
Russia
---
Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home)
Skype: lyuka18 (office), lyuka17 (home)
E-mail: lyuk...@mail.ru (office), lyuk...@gmail.com (home)

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Re: [Wien] w2web fat band plortting does not work with limited energy range in case.inq

[Peter Blaha]

The qtl and output1 files must "agree". You cannot simply limit the qtl 
file.


If you really want to save space, you would have to limit the energy 
range in case.in1.


Am 26.03.2023 um 13:52 schrieb pluto via Wien:

Dear All,

To limit the size of the case.qtl I often limit the energy range and the 
printed atoms in case.inq. For example, out of many atoms I only use 2 
atoms, and I set the -1 to 1 range:


-1.0   1.0   Emin  Emax
    2 number of atoms
    3   1  0  1   iatom,qsplit,symmetrize,locrot
3   0  1  2  nL, l-values
0 0 1
    4   1  0  1   iatom,qsplit,symmetrize,locrot
3   0  1  2  nL, l-values
0 0 1

However, when I do this, and try to plot orbital characters, then 
spaghetti gives an error:


case.outputso created from 4 parallel files
  SPAGH: Read band energy from case.output1
  number of k-points read in case.vector= 153
  error reading QTLs (inconsistent qtl-file):
   band:    1211  k-point: 154
   execution continued without fat-bands 
SPAGH END
0.757u 0.101s 0:00.87 97.7%    0+0k 0+46880io 0pf+0w

It seems spaghetti is confused that case.output1 and case.qtl are not 
consistent. But actually, energies are also written in the case.qtl, so 
one does not need any other file to plot energies. And I can plot the 
case.qtl file in Matlab, and everything looks fine (but for quick tests 
w2web is much quicker and convenient).


Is there a setting somewhere to make it work?

Best,
Lukasz
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--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
-
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[Wien] w2web fat band plortting does not work with limited energy range in case.inq

[pluto via Wien]

Dear All,

To limit the size of the case.qtl I often limit the energy range and the 
printed atoms in case.inq. For example, out of many atoms I only use 2 
atoms, and I set the -1 to 1 range:


-1.0   1.0   Emin  Emax
   2 number of atoms
   3   1  0  1   iatom,qsplit,symmetrize,locrot
3   0  1  2  nL, l-values
0 0 1
   4   1  0  1   iatom,qsplit,symmetrize,locrot
3   0  1  2  nL, l-values
0 0 1

However, when I do this, and try to plot orbital characters, then 
spaghetti gives an error:


case.outputso created from 4 parallel files
 SPAGH: Read band energy from case.output1
 number of k-points read in case.vector= 153
 error reading QTLs (inconsistent qtl-file):
  band:1211  k-point: 154
  execution continued without fat-bands 
SPAGH END
0.757u 0.101s 0:00.87 97.7% 0+0k 0+46880io 0pf+0w

It seems spaghetti is confused that case.output1 and case.qtl are not 
consistent. But actually, energies are also written in the case.qtl, so 
one does not need any other file to plot energies. And I can plot the 
case.qtl file in Matlab, and everything looks fine (but for quick tests 
w2web is much quicker and convenient).


Is there a setting somewhere to make it work?

Best,
Lukasz
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[Wien] w2web

[delamora]

Dear WIEN2k community,
I installed the WIEN2k and corrected what Gabin Abo suggested;
dnf install compat-libstdc++-33
=>
dnf install libstdc++

but when I tried to run
w2web
I got;
-
$ w2web
Can't locate Sys/Hostname.pm in @INC (you may need to install the Sys::Hostname 
module) (@INC contains: /usr/local/lib64/perl5/5.32 /usr/local/share/perl5/5.32 
/usr/lib64/perl5/vendor_perl /usr/share/perl5/vendor_perl /usr/lib64/perl5 
/usr/share/perl5) at /home/WIEN2k-19.1/w2web line 3.
BEGIN failed--compilation aborted at /home/WIEN2k-19.1/w2web line 3.

# dnf search Sys::Hostname
Última comprobación de caducidad de metadatos hecha hace 2:01:18, el jue 27 ene 
2022 16:16:53.
No se encontraron coincidencias.
---

Any suggestions?

Pablo

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Re: [Wien] W2Web not starting "Environment variable WIENROOT not set!"

[Yundi Quan]

Did you run "source ~/.bashrc" after running userconfig? You can check
WIENROOT by running "echo $WIENROOT". And also you can set it by running
"export WIENROOT=/path/to/WIEN". Replace /path/to/WIEN with your WIEN2k
installation location.

On Thu, Jul 2, 2020 at 10:58 AM Perry, Robin  wrote:

> Hi,
>
> I get the error message "Environment variable WIENROOT not set!" when
> starting w2web.
> I have searched the archive but found no mention of this error.
>
> I am running Mint, Wien2k 19.2, gfortran and gcc compilers.
> I have followed the installation instructions upto (and including)
> userconfig_lapw , which I presume should set up the environmental
> variables. But I guess that I am wrong.
>
> Any help would be appreciated.
>
> Robin
>
> Dr R. S. Perry,
> Principal Research Associate
> London Centre for Nanotechnology and UCL Centre for Materials Discovery
> 17-19 Gordon Street
> London WC1H 0AH
>
> Tel (44) (0) 784 357 4520 (mobile)
> email: r obin.pe...@ucl.ac.uk
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>
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[Wien] W2Web not starting "Environment variable WIENROOT not set!"

[Perry, Robin]

Hi,

I get the error message "Environment variable WIENROOT not set!" when starting 
w2web.
I have searched the archive but found no mention of this error.

I am running Mint, Wien2k 19.2, gfortran and gcc compilers.
I have followed the installation instructions upto (and including) 
userconfig_lapw , which I presume should set up the environmental variables. 
But I guess that I am wrong.

Any help would be appreciated.

Robin

Dr R. S. Perry,
Principal Research Associate
London Centre for Nanotechnology and UCL Centre for Materials Discovery
17-19 Gordon Street
London WC1H 0AH

Tel (44) (0) 784 357 4520 (mobile)
email: 
robin.pe...@ucl.ac.uk
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[Wien] w2web: 'no command found'

[Naseem Hassan]

Dear All,

Kindly help us understanding this strange problem. After working fine all
of a sudden when we want to initiate wien2k via terminal using 'w2web'
command then the terminal indicates that 'no command found'.

Wien2k is not installed as root. we tried w2web command with root as well
as with individual user login but the outcome is same i.e., 'no command
found'.


Many thanks for sparing your time.


Naseem
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Re: [Wien] w2web: 'no command found'

[Gavin Abo]

Is $WIENROOT defined in the terminal (echo $WIENROOT)?

Does the symbolic link for w2web exist in $WIENROOT
and w2web script in $WIENROOT/SRC_w2web (ls -l $WIENROOT/w2web 
$WIENROOT/SRC_w2web/w2web)?


On 9/7/2015 4:17 AM, Naseem Hassan wrote:

Dear All,

Kindly help us understanding this strange problem. After working fine 
all of a sudden when we want to initiate wien2k via terminal using 
'w2web' command then the terminal indicates that 'no command found'.


Wien2k is not installed as root. we tried w2web command with root as 
well as with individual user login but the outcome is same i.e., 'no 
command found'.



Many thanks for sparing your time.


Naseem

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[Wien] w2web optic spin polarized outputjointup / dn

[Gavin Abo]

In w2web of WIEN2k 14.2,to view case.outputjointup and 
case.outputjointdn for a spin polarized optic calculation, try:


a)  Replacing all occurences of $CASE.outputjoint with 
$CASE.outputjoint$spin in $WIENROOT/SRC_w2web/htdocs/exec/optic.pl.


or

b) Apply optic.patch.

1. To get optic.patch, go to: 
https://github.com/gsabo/WIEN2k-Patches/tree/master/14.2

2. Click WIEN2k-Patches, click Download ZIP
3. The patch can be applied according to the README in the zip archive




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[Wien] w2web is not running??

[Kalani Hettiarachchi]

Thanks for your reply Gavin!I have added Failed to open file $full in 
SRC_w2web/bin/w2web and kill -9 pid and rm -r ~/.w2web from my home directory. 
Then I type w2web in WEINROOT directory. It sets up w2web usr name and pawd. It 
says Installing... Attempting to start now... to start 
/home/local//SRC_w2web/bin/w2web ... done. Then I try to open browser but it 
doesn't ask information even to login. Then I went to 
 SRC_w2web/bin/ and type w2web. Then it prints w2web server started, now point 
your web browser to http://hostname:7890. When I go to the browser it says 
Error - Failed to open file /home/local//SRC_w2web/htdocs. Is this due to Perl 
version? I am using perl5.20.1?Thanks

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Re: [Wien] w2web is not running??

[Gavin Abo]

The problem might have been caused by using a special character in the 
base directory where WIEN2k was installed, for example:


/home/username/$WIEN2k

After a) reinstalling WIEN2k in a directory without the special 
character ($), like /home/username/WIEN2k, and b) fixing the WIEN2k 
.bashrc settings (likely $WIENROOT), Kalani has told me that it is 
working now.


On 4/16/2015 12:58 PM, Peter Blaha wrote:

You are mixing up the path of the different programs.

Where did you install wien2k ? (in which directory).
This should be your $WIENROOT and a path to this directory must be set.

This is usually done by changing into this directory and using the 
command userconfig_lapw.

Then log out and in again.

You seem to have a /home/local//SRC_w2web/bin/w2web and
/home/local//SRC_w2web/htdocs
which is most likely not a valid path.

I guess I already told you to remove w2web from your $home directory.


Am 16.04.2015 um 18:07 schrieb Kalani Hettiarachchi:

Thanks for your reply Gavin!
I have added Failed to open file $full in SRC_w2web/bin/w2web and kill
-9 pid and rm -r ~/.w2web from my home directory. Then I type w2web in
WEINROOT directory. It sets up w2web usr name and pawd. It says
Installing... Attempting to start now... to start
/home/local//SRC_w2web/bin/w2web ... done. Then I try to open browser
but it doesn't ask information even to login. Then I went to
SRC_w2web/bin/ and type w2web. Then it prints w2web server started, now
point your web browser to http://hostname:7890 http://hostname:7890/.
When I go to the browser it says Error - Failed to open file
/home/local//SRC_w2web/htdocs. Is this due to Perl version? I am using
perl5.20.1?
Thanks

Kalani Hettiarachchi

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Re: [Wien] w2web is not running??

[Peter Blaha]

You are mixing up the path of the different programs.

Where did you install wien2k ? (in which directory).
This should be your $WIENROOT and a path to this directory must be set.

This is usually done by changing into this directory and using the 
command userconfig_lapw.

Then log out and in again.

You seem to have a /home/local//SRC_w2web/bin/w2web and
/home/local//SRC_w2web/htdocs
which is most likely not a valid path.

I guess I already told you to remove w2web from your $home directory.


Am 16.04.2015 um 18:07 schrieb Kalani Hettiarachchi:

Thanks for your reply Gavin!
I have added Failed to open file $full in SRC_w2web/bin/w2web and kill
-9 pid and rm -r ~/.w2web from my home directory. Then I type w2web in
WEINROOT directory. It sets up w2web usr name and pawd. It says
Installing... Attempting to start now... to start
/home/local//SRC_w2web/bin/w2web ... done. Then I try to open browser
but it doesn't ask information even to login. Then I went to
SRC_w2web/bin/ and type w2web. Then it prints w2web server started, now
point your web browser to http://hostname:7890 http://hostname:7890/.
When I go to the browser it says Error - Failed to open file
/home/local//SRC_w2web/htdocs. Is this due to Perl version? I am using
perl5.20.1?
Thanks

Kalani Hettiarachchi


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Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671
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[Wien] W2web is not running?????

[Kalani Hettiarachchi]

I recently ordered WEIN2K_14.2 and I have installed its sequential
version in my ubuntu 14.10, intel core i7 machine. I have Intel
composer_xe_2015 free trial version for ifort, icc and mkl. The Wein2K
has been compiled correctly, without any errors. When I try to set up
w2web it works as follows:


w2web

###

# w2web starter #

# Copyright (C) 2001 luitz.at http://luitz.at/ #

###

w2web installer on host XX.YYY


###

# w2web installer #

# Copyright (C) 2001 luitz.at http://luitz.at/ ## Copyright (C) 2001 luitz.at 
http://luitz.at/ #

###

w2web installer on host XX.YYY


###

# w2web installer #

# Copyright (C) 2001 luitz.at http://luitz.at/ #

###


Checking for Installation in /home/xx/.w2web/XX.YYY

w2web

w2web server started, now point your web browser to

http://kalaneel.linux2015:7890 http://kalaneel.linux2015:7890/


Next I open the Firefox browser and type http://XX.YYY:7890
http://XX.YYY:7890/. 
Then it was asking username and password. Next it prints Error-Failed to open 
file in browser blank page.

I have tried kill -9 pid and rm -r ~/.w2web from my /home/x/
and redo the procedure, but it is the same. Even I have recompiled the
WEIN2K, but the problem is the same. 
I have perl installed in /usr/bin/perl. I need a help to fix this problem. Do 
you know the reason and how to fix this.


I have done all the command on my $WEINROOT folder in  /home//.
This is my home computer and I don't have static domain, but I tried to
browse http://XX.YYY:7890/; in locally, it is in the same
machine.

Thanks,Kalani___
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Re: [Wien] W2web is not running?????

[Gavin Abo]

In SRC_w2web/bin/w2web on line 656, I suggest that you use a text editor 
to change Failed to open file to Failed to open file $full.


By adding $full, it might output in the error message what file it 
cannot open.


After saving the change to the w2web file, you will need to kill all 
running instances of w2web, execute w2web again, then in Firefox check 
if file information has been added to the error message.


On 4/15/2015 2:18 PM, Kalani Hettiarachchi wrote:

I recently ordered WEIN2K_14.2 and I have installed its sequential
version in my ubuntu 14.10, intel core i7 machine. I have Intel
composer_xe_2015 free trial version for ifort, icc and mkl. The Wein2K
has been compiled correctly, without any errors. When I try to set up
w2web it works as follows:


w2web

###

# w2web starter #

# Copyright (C) 2001 luitz.at http://luitz.at/ http://luitz.at/ #

###

w2web installer on host XX.YYY


###

# w2web installer #

# Copyright (C) 2001 luitz.at http://luitz.at/ http://luitz.at/ #
# Copyright (C) 2001 luitz.at http://luitz.at/ http://luitz.at/ #

###

w2web installer on host XX.YYY


###

# w2web installer #

# Copyright (C) 2001 luitz.at http://luitz.at/ http://luitz.at/ #

###


Checking for Installation in /home/xx/.w2web/XX.YYY

w2web

w2web server started, now point your web browser to

http://kalaneel.linux2015:7890 
http://kalaneel.linux2015:7890/ http://kalaneel.linux2015:7890/ 
http://kalaneel.linux2015:7890/



Next I open the Firefox browser and type http://XX.YYY:7890 
http://kalaneel.linux2015:7890/

http://XX.YYY:7890/ http://kalaneel.linux2015:7890/.

Then it was asking username and password.
Next it prints Error-Failed to open file in browser blank page.

I have tried kill -9 pid and rm -r ~/.w2web from my /home/x/
and redo the procedure, but it is the same. Even I have recompiled the
WEIN2K, but the problem is the same.

I have perl installed in /usr/bin/perl.
I need a help to fix this problem.
Do you know the reason and how to fix this.


I have done all the command on my $WEINROOT folder in /home//.
This is my home computer and I don't have static domain, but I tried to
browse http://XX.YYY:7890/ http://kalaneel.linux2015:7890/ 
in locally, it is in the same

machine.

Thanks,
Kalani
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[Wien] w2web rhomb_in5 description

[Gavin Abo]

Dear Prof. Blaha,

When you have a chance, can you have a look at the sentence regarding 
rhomb_in5 on page 155 of the Wien2k 14.2 usersguide:


/You can find this programusing Run Programs - Other Goodies from 
*w2web*.//

/
I believe it is remnant of WIEN in a box like hex2rhomb was [ 
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2008-October/011530.html ]. 
To avoid confusion [ 
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2014-January/020462.html ], 
an small update to the usersguide might be necessary.


Thanks,

Gavin
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Re: [Wien] w2web rhomb_in5 description

[Peter Blaha]

Thank's for the hint.

This line refers in fact to the old wien in a box and will be removed in the 
next version.
One has to use the command line and type in:   rhomb_in5

In any case. I recommend strongly to use xcrysden for this task, otherwise you may not 
know
what you are plotting

Am 27.10.2014 20:26, schrieb Gavin Abo:

Dear Prof. Blaha,

When you have a chance, can you have a look at the sentence regarding rhomb_in5 
on page 155 of the Wien2k 14.2 usersguide:

/You can find this programusing “Run Programs - Other Goodies” from 
*w2web*.//
/
I believe it is remnant of WIEN in a box like hex2rhomb was [ 
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2008-October/011530.html ]. To avoid 
confusion [
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2014-January/020462.html ], an 
small update to the usersguide might be necessary.

Thanks,

Gavin


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--
-
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pbl...@theochem.tuwien.ac.at
-
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[Wien] w2web in WIEN2k_14.2

[Peter Blaha]

Dear wien2k users,

I've fixed an error in w2web (introduced in version 14.2) in the 
initialization.

After step-by-step initialization the last button:

Perform spin-polarized calculation Yes / No

lead to an error (unknown subroutine   InitSession)

You can fix this by replacing in
$WIENROOT/SRC_w2web/htdocs/exec/initlapw.pl

the command   InitSession  by   GetSession  (on line 57).

(compilation or anything else is NOT required).

A new corrected version is also present on the download site of WIEN2k.

PS: For our group-dinner we will have Omlette-surprise ...
--

  P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
--
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Re: [Wien] w2web interface not launching from web browser

[Ushma Ahuja]

Yes, I tried doing the setup with just 'localhost' and it still gives the same 
error message (host name lookup failure).
Infact just after the installation/setup of w2web, this same message occurs on 
the terminal, clearly indicating that there has been some problem in the setup 
itself.

regards,
Ushma

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Re: [Wien] w2web interface not launching from web browser

[Gavin Abo]

[ahuja@localhost ~]$ w2web = Your terminal shows localhost not 
localhost.localdomain.
 Have you tried localhost for the w2web setup?

On 2/6/2014 2:58 AM, Ushma Ahuja wrote:

Dear Wien2k users,

I have installed Wien2k_13 in an intel core I7 machine with Red hat Linux 5.5
I did the site configuration with root login and then did the user 
configuration for the local user.
On installing w2web in the local user, the respective directory files are all 
generated successfully in Wien2k's folder but I am unable to access the w2web 
interface through the web browser
  (I am using Firefox). I keep getting the server not found message. Also, I 
get the following message on the terminal. On removing the w2web directory and on 
re-installing it, I am again getting the same message.

[ahuja@localhost ~]$ w2web
###
# w2web starter   #
# Copyright (C) 2001 luitz.at #
###
hostname: Host name lookup failure
w2web installer on host localhost.localdomain

###
# w2web installer #
# Copyright (C) 2001 luitz.at #
###

Checking for Installation in /home/blahuja/.w2web/localhost.localdomain

hostname: Host name lookup failure
w2web failed to bind port 7890 - port already in use!
You may want to try w2web -p portnumber


I also tried to create a ssh tunnel and got the following message:

[ahuja@localhost Wien2k_13]$ ssh -fNL 2000:localhost.localdomain:1244 
user@localhost.localdomain
ssh: localhost.localdomain: Temporary failure in name resolution
[ahuja@localhost Wien2k_13]$ ssh -fNL 2000:localhost.localdomain:1244 
ahuja@localhost.localdomain
ssh: localhost.localdomain: Temporary failure in name resolution

I have tried executing some scf cycles for sample TiC from the terminal just to 
check on the proper installation of Wien and they seem to be doing fine. It is 
only the w2web interface I can't access right now.
Any help would be great!

regards,

Ms. Ushma Ahuja
Faculty of Engineering
Mohan Lal Sukhadia University
Udaipur, India


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[Wien] w2web problem

[wasim raja Mondal]

Dear wien2k experts,

I have reinstalled wien2k_12 version in ubuntu 11.0 with ifort compiler
(version 13.0) and mkl liberary . I have compiled all the programmes with
no error . In the last step of ./siteconfigure_lapw I have chosen the perl
path as /usr/bin/perl. After I did the userconfig_lapw  when I am trying
to connect w2web I am getting this error

-bash: /opt/wien/w2web: q: bad interpreter: No such file or directory


I am in root directory.

My bashrc in directory is

# added by WIEN2k: BEGIN
# 
alias lsi=ls -aslp *.in*
alias lso=ls -aslp *.ou*
alias lsd=ls -aslp *.def
alias lsc=ls -aslp *.cl*
alias lss=ls -aslp *.sc*
alias lse=ls -aslp *.error
alias pslapw=ps -ef |grep lapw
alias cdw=cd /root/WIEN2k
export OMP_NUM_THREADS=1
#export LD_LIBRARY_PATH=.
export EDITOR=emacs
export SCRATCH=./
export WIENROOT=/opt/wien
export W2WEB_CASE_BASEDIR=/root/WIEN2k
export STRUCTEDIT_PATH=$WIENROOT/SRC_structeditor/bin
export PDFREADER=acroread
export PATH=$PATH:$WIENROOT:$STRUCTEDIT_PATH:.
export OCTAVE_EXEC_PATH=${PATH}::
export OCTAVE_PATH=${STRUCTEDIT_PATH}::

export PATH=$PATH:$WIENROOT:.
ulimit -s unlimited
alias octave=octave -p $OCTAVE_PATH
# 
# added by WIEN2k: END


Please help me.

Regards
wasim
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Re: [Wien] w2web problem

[Gavin Abo]

Once you set the perl path to something other than /usr/bin/perl 
(seems to be q in this case), you cannot change it in siteconfig 
because of line 229 in siteconfig_lapw:


sed -e s^/usr/bin/perl^$perlpath^ $ii $ii.tmp

The sed command says to replace /usr/bin/perl (not q) with the path 
you input ($perlpath).  So you have to remove SRC_w2web (or Wien2k) and 
install it again from scratch.


or

You can try the attached script written as a potential improvement for 
siteconfig at your own risk, because it has not been thoroughly tested. 
Just place it in your WIENROOT directory /opt/wien and run it in a 
terminal with:


./w2webperl

Then, run w2web again.

On 4/25/2013 5:09 AM, wasim raja Mondal wrote:

Dear wien2k experts,

I have reinstalled wien2k_12 version in ubuntu 11.0 with ifort 
compiler (version 13.0) and mkl liberary . I have compiled all the 
programmes with no error . In the last step of ./siteconfigure_lapw I 
have chosen the perl path as /usr/bin/perl. After I did the 
userconfig_lapw  when I am trying to connect w2web I am getting this 
error


-bash: /opt/wien/w2web: q: bad interpreter: No such file or directory

I am in root directory.

My bashrc in directory is

# added by WIEN2k: BEGIN
# 
alias lsi=ls -aslp *.in*
alias lso=ls -aslp *.ou*
alias lsd=ls -aslp *.def
alias lsc=ls -aslp *.cl*
alias lss=ls -aslp *.sc*
alias lse=ls -aslp *.error
alias pslapw=ps -ef |grep lapw
alias cdw=cd /root/WIEN2k
export OMP_NUM_THREADS=1
#export LD_LIBRARY_PATH=.
export EDITOR=emacs
export SCRATCH=./
export WIENROOT=/opt/wien
export W2WEB_CASE_BASEDIR=/root/WIEN2k
export STRUCTEDIT_PATH=$WIENROOT/SRC_structeditor/bin
export PDFREADER=acroread
export PATH=$PATH:$WIENROOT:$STRUCTEDIT_PATH:.
export OCTAVE_EXEC_PATH=${PATH}::
export OCTAVE_PATH=${STRUCTEDIT_PATH}::

export PATH=$PATH:$WIENROOT:.
ulimit -s unlimited
alias octave=octave -p $OCTAVE_PATH
# 
# added by WIEN2k: END

Please help me.

Regards
wasim



#!/bin/csh -f
#
# w2webperl
#
# Use this script at your own risk
#
# This script should be placed and ran in base directory of Wien2k 12.1 
($WIENROOT).
#
# It tries to change the perl paths in SRC_w2web
#
set name  = $0
set bin = $name:h   #default directory for WIEN-executables
if !(-d $bin) set bin = .
cd $bin
set bin   = `pwd`   #directory of WIEN-executables

# The section below is a potential replacement for the :perl section in 
.siteconfig_lapw 
#perl:
clear
set oldperlpath=`head -1 $bin/SRC_w2web/w2web | tr -d #!`
cat EOF

Specify the path of the perl program. The default is 

/usr/bin/perl

Current path: $oldperlpath

EOF

echo -n  Please enter the full path of the perl program: 

set input = ($)
if !($input == ) then
set perlpath = $input
else
set perlpath='/usr/bin/perl'
endif

set oldperlpath = #\!$oldperlpath
set perlpath = #\!$perlpath

  cd $bin/SRC_w2web
  foreach ii ( w2web bin/w2web */*.pl */*/*.pl */*.cgi */*/*.cgi 
*/*/*.wml )
sed -e s^$oldperlpath^$perlpath^ $ii $ii.tmp
mv $ii.tmp $ii
chmod +x $ii
  end
echo The perlpath has been changed in all perl and cgi scripts of 
SRC_w2web 
cd $bin
wait
#goto main


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[Wien] w2web restore_lapw

[Gavin Abo]

Dear Dr. Blaha and developers,

In WIEN2k_11.1 (Release 14/6/2011), the restore calculation from 
directory specified box is checked, a existing directory is entered 
for Save name or directory, then the restore button is clicked under 
Utils. - restore_lapw in w2web.

Part of the error message:

restore_lapw -d directory directory
  No files found matching mask directory/directory

The problem is that the script needs to run command restore_lapw -d 
directory or restore_lapw -d directory case instead.

Thus, only a restore from save_lapw -d case is expected to work with 
case for the Save name or directory.

It is suggested thatline 66 of 
$WIENROOT/SRC_w2web/htdocs/util/restorelapw.pl:

$cmdline .=  -d $savename if ($d);

be changed to:

$cmdline .=  -d if ($d);

where $savename is removed.

That way a restore from save_lapw -d directory will work with 
directory for the Save name or directory.

Also, a restore from save_lapw head_of_save_filename -d directory 
would be possible with the entry format directory 
head_of_save_filename for the Save name or directory.

Kind Regards,

Gavin Abo
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[Wien] w2web single prog instgen_lapw

[Gavin Abo]

In WIEN2k_11.1 (Release 14/6/2011), can someone confirm if there is a 
bug in executing instgen_lapw as a single prog in w2web that gives 
the following error with similar input?

Commandline: x instgen_lapw -s -ask
Program input is: n u n n d

error in your arguments: -s is not a valid option

Also, is the following line between line 551 and 552 in 
$WIENROOT/SRC_w2web/htdocs/exec/executor.pl the proper solution (by 
removing x in the command)?

$FORM{'precmd'}=;
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[Wien] w2web single prog instgen_lapw

[Ong Phuong Khuong (IHPC)]

The correct command is :instgen_lapw -ask


===

Dr. Khuong P. Ong

Research Scientist

Optics and Transport

Materials Science  Engineering Department

Institute of High Performance Computing

1 Fusionopolis Way, #16-16, Connexis, Singapore 138632
 Mob:  +65. 81885057
Tel(Off): +65. 64191566
Fax:  +65. 64632536

===


From: wien-bounces at zeus.theochem.tuwien.ac.at 
[mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Gavin Abo
Sent: Monday, April 02, 2012 12:35 PM
To: wien at zeus.theochem.tuwien.ac.at
Subject: [Wien] w2web single prog instgen_lapw

In WIEN2k_11.1 (Release 14/6/2011), can someone confirm if there is a bug in 
executing instgen_lapw as a single prog in w2web that gives the following 
error with similar input?

Commandline: x instgen_lapw -s -ask
Program input is: n u n n d

error in your arguments: -s is not a valid option

Also, is the following line between line 551 and 552 in 
$WIENROOT/SRC_w2web/htdocs/exec/executor.pl the proper solution (by removing 
x in the command)?

$FORM{'precmd'}=;

IHPC Values :: Impact :: Honesty :: Performance :: Co-operation
This email is confidential and may be privileged. If you are not the intended 
recipient, please delete it and notify us immediately. Please do not copy or 
use it for any purpose, or disclose its contents to any other person. Thank you.
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[Wien] w2web single prog instgen_lapw

[Gavin Abo]

Thanks, maybe I should clarify.  I mean by clicking the radio button and 
not using the command line.

On 4/1/2012 11:37 PM, Ong Phuong Khuong (IHPC) wrote:

 The correct command is :instgen_lapw --ask

 ===

 Dr. Khuong P. Ong

 Research Scientist

 Optics and Transport

 Materials Science  Engineering Department

 Institute of High Performance Computing

 1 Fusionopolis Way, #16-16, Connexis, Singapore 138632

  Mob:  +65. 81885057

 Tel(Off): +65. 64191566

 Fax:  +65. 64632536

 ===

 *From:*wien-bounces at zeus.theochem.tuwien.ac.at 
 [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] *On Behalf Of *Gavin Abo
 *Sent:* Monday, April 02, 2012 12:35 PM
 *To:* wien at zeus.theochem.tuwien.ac.at
 *Subject:* [Wien] w2web single prog instgen_lapw

 In WIEN2k_11.1 (Release 14/6/2011), can someone confirm if there is a 
 bug in executing instgen_lapw as a single prog in w2web that gives 
 the following error with similar input?

 Commandline: x instgen_lapw -s -ask
 Program input is: n u n n d

 error in your arguments: -s is not a valid option

 Also, is the following line between line 551 and 552 in 
 $WIENROOT/SRC_w2web/htdocs/exec/executor.pl the proper solution (by 
 removing x in the command)?

 $FORM{'precmd'}=;


 IHPC Values :: Impact :: Honesty :: Performance :: Co-operation
 This email is confidential and may be privileged. If you are not the 
 intended recipient, please delete it and notify us immediately. Please 
 do not copy or use it for any purpose, or disclose its contents to any 
 other person. Thank you.


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[Wien] w2web single prog instgen_lapw

[Peter Blaha]

I can confirm this bug and also the proposed solution in executer.pl  (of 
course, only if   prog=instgen set the  precmd to blank):

if ($FORM{'prog'} =~  m/^instgen/) {
$FORM{'precmd'} = '';
}

Thanks

Am 02.04.2012 06:35, schrieb Gavin Abo:
 In WIEN2k_11.1 (Release 14/6/2011), can someone confirm if there is a bug in 
 executing instgen_lapw as a single prog in w2web that gives the following 
 error with similar input?

 Commandline: x instgen_lapw -s -ask
 Program input is: n u n n d

 error in your arguments: -s is not a valid option

 Also, is the following line between line 551 and 552 in 
 $WIENROOT/SRC_w2web/htdocs/exec/executor.pl the proper solution (by 
 removing x in the command)?

 $FORM{'precmd'}=;


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-- 

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--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/
--

[Wien] w2web

[Sohail Ahmad]

I am new to this forum
?
Can we run Wien2k on single PC with icore 7 , 4GB RAM and 256 GB HD with FEDORA 
10
?
Is it necessary to have a remote connection using ssh to use w2web or we can 
run on single PC after downloading the code staightaway


Sohail
?

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[Wien] w2web

[Gavin Abo]

Can we run Wien2k on single PC with icore 7 , 4GB RAM and 256 GB HD with 
FEDORA 10

Yes, you should be able to run Wien2k on this PC.

Is it necessary to have a remote connection using ssh to use w2web

No, you should be able to run it from the PC (local machine).  When you 
run w2web for the first time when following the installation steps 
described in the user guide, you can set the hostname to localhost.

On 3/3/2012 11:52 AM, Sohail Ahmad wrote:
 I am new to this forum
 Can we run Wien2k on single PC with icore 7 , 4GB RAM and 256 GB HD 
 with FEDORA 10
 Is it necessary to have a remote connection using ssh to use w2web or 
 we can run on single PC after downloading the code staightaway


 Sohail
 



 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

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[Wien] w2web: interactive/background

[Peter Blaha]

This can only be done by hacking the source  (scf.pl;   definition of 
$exetypes)

However, I guess this will be quite useless. Every user can open a window (or 
even use
the w2web command line option) and issue   run_lapw  there.

If you cannot trust your users, you have to take more strict measures, limiting 
the
cpu-time of processes other than ones started through a queuing system.


Am 12.12.2011 18:06, schrieb HK:
 Hello,

 I've configured the batch option in w2web so that the jobs only start when at 
 least one CPU is free. However, users can still choose interactive or 
 background in the run_scf
 menu.

 Is there a way to deactivate these two possibilities, or do I have to trust 
 all users to patiently stand in line?

 Thank you,

 Holger

 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

   P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/
--

[Wien] w2web: interactive/background

[HK]

Hello,

  I've configured the batch option in w2web so that the jobs only 
start when at least one CPU is free. However, users can still choose 
interactive or background in the run_scf menu.

Is there a way to deactivate these two possibilities, or do I have to 
trust all users to patiently stand in line?

Thank you,

Holger

[Wien] w2web in version 11

[Peter Blaha]

Dear WIEN users,

I was just informed by Tomohiko Tasaka that the current WIEN2k_11 version does 
not include
updates for w2web.

A new version of SRC_w2web.tar.gz is on our download page. It include support 
for Telnes3,
corrects plotting incompatibilities with recent gnuplot versions and includes 
some other
enhancements.

Regards
-- 

   P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/
--

[Wien] w2web files

[Peter Blaha]

There are probably several possible fixes (including a hack of the w2web source 
files,
but I'd recommend:

After login do:

hostname (this should give you the new_hostname)
cd .w2web
mv old_hostname new_hostname
w2web

With some knowledge you could probably put this in a small script which does 
this automatically for you.


Am 31.05.2011 13:02, schrieb David Tompsett:
 Dear All,

 I am using w2web on a cluster system. Typically the installation of w2web 
 stores the case files, amongst others, in a hidden directory like:
 /.w2web/nid00186/

 Here nid00186 is the hostname. However, every time I login to my cluster I am 
 allocated a different host and so the w2web files become scattered accross 
 the system. Is there a way
 to alter where the w2web files are stored? For example, can I store them in 
 my home directory?

 Thanks,
 David Tompsett.



 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

   P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/
--

[Wien] w2web cpu use

[César de la Fuente]

Hi,

This is to whom my concern!

Any one knows how to reduce the number of w2web process during a scf?. They
use about 5-10% of CPU time each one, but sometimes its number increases a
lot (more than 20)!! So, cpu time is sharing between 100-200% (or more) of
w2web with the normal scf programs. It increases the time of a normal scf.

Is it normal? or Should I have something wrong installed in my computer?

Sincerely,
C?sar de la Fuente.

-Mensaje original-
De: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] En nombre de Peter Blaha
Enviado el: martes, 24 de mayo de 2011 8:43
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] COULD NOT DETERMINE LOCAL ROTATION MATRIX

You are NOT using the modified file but the old version of symmetry !

The case.outputs file must contain more than just 2 lines with atom
coordinates:

DETERMINATION OF POINTGROUP FOR ALL POSITIONS
Al
 1  0.000  0.000  0.000
 2  3.8180157  6.1497113  3.8180215

it should be:

DETERMINATION OF POINTGROUP FOR ALL POSITIONS
Al
 1  0.000  0.000  0.000
 2  7.6360314  6.1430476  0.000
 3  0.000  6.1563750  0.000
 4  0.000  0.000  7.6360430
 5  3.8180157  6.1497113  3.8180215
 6 11.4540471  6.1363839  3.8180215
 7  3.8180157  6.1497113  3.8180215
 8  3.8180157  6.1497113 11.4540645
Al1   :   8 Atoms, Index1 to8


Am 23.05.2011 16:53, schrieb Rostam Golesorkhtabar:
 Dear Blaha
 First of all, Thank you for your quick reply.
 I have done all the steps you mentioned in the previous e-mail.
Unfortunately i am getting same error.
 Best wishes
 Rostam

 On Mon, May 23, 2011 at 4:32 PM, Peter Blaha pblaha at theochem.tuwien.ac.at
mailto:pblaha at theochem.tuwien.ac.at wrote:

 I have copied this file and complied it. But still i am getting
this error.


 Did you copy the new executable ???

 File copied.
 cd $WIENROOT/SRC_symmetry
 make
 cp symmetry ..


 I checked with diffident version 09.2, 10.1, and 11.1 all of them
were
 doing same thing.
 Please tell me if i have to do something more
 Thank you very much
 Rostam

 2011/5/19 Peter Blaha pblaha at theochem.tuwien.ac.at
mailto:pblaha at theochem.tuwien.ac.at
 mailto:pblaha at theochem.tuwien.ac.at
mailto:pblaha at theochem.tuwien.ac.at


 Hi,
 I could verify your problem.

 Symmetry was not adapted for such a simple monoclinic CXZ case
(with
 only one atom at the origin).

 Replace rstruc.f in SRC_symmetry by the attached file and
recompile.

 Thanks for reporting

 Am 19.05.2011 10:36, schrieb Rostam Golesorkhtabar:

 Dear all WIEN2k user
 I have a problem during the initialization of very simple
 structure. this is my structure:

 Al
 CXZ LATTICE,NONEQUIV.ATOMS:  1 12 C2/m
   RELA
7.636043  6.156375  7.636043 90.00 90.0
138.091152
 ATOM   1: X=0. Y=0. Z=0.
MULT= 1  ISPLIT= 8
 Al1NPT=  781  R0=0.0001 RMT=2.5000   Z:
13.0
 LOCAL ROT MATRIX:1.000 0.000 0.000
   0.000 1.000 0.000
   0.000 0.000 1.000

 0
 --

   P.Blaha

--
 Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060
Vienna
 Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
 Email: blaha at theochem.tuwien.ac.at
mailto:blaha at theochem.tuwien.ac.at
 mailto:blaha at theochem.tuwien.ac.at
mailto:blaha at theochem.tuwien.ac.atWWW:

 http://info.tuwien.ac.at/theochem/

--

 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
mailto:Wien at zeus.theochem.tuwien.ac.at
mailto:Wien at zeus.theochem.tuwien.ac.at
mailto:Wien at zeus.theochem.tuwien.ac.at

 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien




 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
mailto:Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien


 --
 Peter Blaha
 Inst.Materials Chemistry
 TU Vienna
 Getreidemarkt 9
 A-1060 Vienna
 Austria
 

[Wien] w2web cpu use

[Gerhard Fecher]

I had a similar problem that came with one Suse distribution (11.x but don't 
remember which one)
it was not only w2web (mostly when I started calculations from abroad) but also 
other programms that started to multiply themselves,
The problem vanished after an update of Suse.

Quick solution: killall w2web 
and then restart w2web


Ciao
Gerhard


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz

Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at 
zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;C?sar de la Fuente 
[cesar at unizar.es]
Gesendet: Dienstag, 24. Mai 2011 10:49
Bis: 'A Mailing list for WIEN2k users'
Betreff: [Wien] w2web cpu use

Hi,

This is to whom my concern!

Any one knows how to reduce the number of w2web process during a scf?. They
use about 5-10% of CPU time each one, but sometimes its number increases a
lot (more than 20)!! So, cpu time is sharing between 100-200% (or more) of
w2web with the normal scf programs. It increases the time of a normal scf.

Is it normal? or Should I have something wrong installed in my computer?

Sincerely,
C?sar de la Fuente.

-Mensaje original-
De: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] En nombre de Peter Blaha
Enviado el: martes, 24 de mayo de 2011 8:43
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] COULD NOT DETERMINE LOCAL ROTATION MATRIX

You are NOT using the modified file but the old version of symmetry !

The case.outputs file must contain more than just 2 lines with atom
coordinates:

DETERMINATION OF POINTGROUP FOR ALL POSITIONS
Al
 1  0.000  0.000  0.000
 2  3.8180157  6.1497113  3.8180215

it should be:

DETERMINATION OF POINTGROUP FOR ALL POSITIONS
Al
 1  0.000  0.000  0.000
 2  7.6360314  6.1430476  0.000
 3  0.000  6.1563750  0.000
 4  0.000  0.000  7.6360430
 5  3.8180157  6.1497113  3.8180215
 6 11.4540471  6.1363839  3.8180215
 7  3.8180157  6.1497113  3.8180215
 8  3.8180157  6.1497113 11.4540645
Al1   :   8 Atoms, Index1 to8


Am 23.05.2011 16:53, schrieb Rostam Golesorkhtabar:
 Dear Blaha
 First of all, Thank you for your quick reply.
 I have done all the steps you mentioned in the previous e-mail.
Unfortunately i am getting same error.
 Best wishes
 Rostam

 On Mon, May 23, 2011 at 4:32 PM, Peter Blaha pblaha at theochem.tuwien.ac.at
mailto:pblaha at theochem.tuwien.ac.at wrote:

 I have copied this file and complied it. But still i am getting
this error.


 Did you copy the new executable ???

 File copied.
 cd $WIENROOT/SRC_symmetry
 make
 cp symmetry ..


 I checked with diffident version 09.2, 10.1, and 11.1 all of them
were
 doing same thing.
 Please tell me if i have to do something more
 Thank you very much
 Rostam

 2011/5/19 Peter Blaha pblaha at theochem.tuwien.ac.at
mailto:pblaha at theochem.tuwien.ac.at
 mailto:pblaha at theochem.tuwien.ac.at
mailto:pblaha at theochem.tuwien.ac.at


 Hi,
 I could verify your problem.

 Symmetry was not adapted for such a simple monoclinic CXZ case
(with
 only one atom at the origin).

 Replace rstruc.f in SRC_symmetry by the attached file and
recompile.

 Thanks for reporting

 Am 19.05.2011 10:36, schrieb Rostam Golesorkhtabar:

 Dear all WIEN2k user
 I have a problem during the initialization of very simple
 structure. this is my structure:

 Al
 CXZ LATTICE,NONEQUIV.ATOMS:  1 12 C2/m
   RELA
7.636043  6.156375  7.636043 90.00 90.0
138.091152
 ATOM   1: X=0. Y=0. Z=0.
MULT= 1  ISPLIT= 8
 Al1NPT=  781  R0=0.0001 RMT=2.5000   Z:
13.0
 LOCAL ROT MATRIX:1.000 0.000 0.000
   0.000 1.000 0.000
   0.000 0.000 1.000

 0
 --

   P.Blaha

--
 Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060
Vienna
 Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
 Email: blaha at theochem.tuwien.ac.at
mailto:blaha at theochem.tuwien.ac.at
 mailto:blaha at theochem.tuwien.ac.at
mailto:blaha at theochem.tuwien.ac.atWWW:

 http

[Wien] w2web cpu use

[César de la Fuente]

Yes, I found it in SUSE 11.4, but it is the same in Ubuntu 10.04. In fact
I've changed Ubuntu by SUSE to avoid some problems, one this.

Anyway, I will follow your recommendations. Who knows probably it will be
fixed in next updates!

Many thanks!
Cesar


-Mensaje original-
De: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] En nombre de Gerhard Fecher
Enviado el: martes, 24 de mayo de 2011 11:14
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] w2web cpu use

I had a similar problem that came with one Suse distribution (11.x but don't
remember which one)
it was not only w2web (mostly when I started calculations from abroad) but
also other programms that started to multiply themselves,
The problem vanished after an update of Suse.

Quick solution: killall w2web 
and then restart w2web


Ciao
Gerhard


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz

Von: wien-bounces at zeus.theochem.tuwien.ac.at
[wien-bounces at zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;C?sar
de la Fuente [cesar at unizar.es]
Gesendet: Dienstag, 24. Mai 2011 10:49
Bis: 'A Mailing list for WIEN2k users'
Betreff: [Wien] w2web cpu use

Hi,

This is to whom my concern!

Any one knows how to reduce the number of w2web process during a scf?. They
use about 5-10% of CPU time each one, but sometimes its number increases a
lot (more than 20)!! So, cpu time is sharing between 100-200% (or more) of
w2web with the normal scf programs. It increases the time of a normal scf.

Is it normal? or Should I have something wrong installed in my computer?

Sincerely,
C?sar de la Fuente.

-Mensaje original-
De: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] En nombre de Peter Blaha
Enviado el: martes, 24 de mayo de 2011 8:43
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] COULD NOT DETERMINE LOCAL ROTATION MATRIX

You are NOT using the modified file but the old version of symmetry !

The case.outputs file must contain more than just 2 lines with atom
coordinates:

DETERMINATION OF POINTGROUP FOR ALL POSITIONS
Al
 1  0.000  0.000  0.000
 2  3.8180157  6.1497113  3.8180215

it should be:

DETERMINATION OF POINTGROUP FOR ALL POSITIONS
Al
 1  0.000  0.000  0.000
 2  7.6360314  6.1430476  0.000
 3  0.000  6.1563750  0.000
 4  0.000  0.000  7.6360430
 5  3.8180157  6.1497113  3.8180215
 6 11.4540471  6.1363839  3.8180215
 7  3.8180157  6.1497113  3.8180215
 8  3.8180157  6.1497113 11.4540645
Al1   :   8 Atoms, Index1 to8


Am 23.05.2011 16:53, schrieb Rostam Golesorkhtabar:
 Dear Blaha
 First of all, Thank you for your quick reply.
 I have done all the steps you mentioned in the previous e-mail.
Unfortunately i am getting same error.
 Best wishes
 Rostam

 On Mon, May 23, 2011 at 4:32 PM, Peter Blaha pblaha at theochem.tuwien.ac.at
mailto:pblaha at theochem.tuwien.ac.at wrote:

 I have copied this file and complied it. But still i am getting
this error.


 Did you copy the new executable ???

 File copied.
 cd $WIENROOT/SRC_symmetry
 make
 cp symmetry ..


 I checked with diffident version 09.2, 10.1, and 11.1 all of them
were
 doing same thing.
 Please tell me if i have to do something more
 Thank you very much
 Rostam

 2011/5/19 Peter Blaha pblaha at theochem.tuwien.ac.at
mailto:pblaha at theochem.tuwien.ac.at
 mailto:pblaha at theochem.tuwien.ac.at
mailto:pblaha at theochem.tuwien.ac.at


 Hi,
 I could verify your problem.

 Symmetry was not adapted for such a simple monoclinic CXZ case
(with
 only one atom at the origin).

 Replace rstruc.f in SRC_symmetry by the attached file and
recompile.

 Thanks for reporting

 Am 19.05.2011 10:36, schrieb Rostam Golesorkhtabar:

 Dear all WIEN2k user
 I have a problem during the initialization of very simple
 structure. this is my structure:

 Al
 CXZ LATTICE,NONEQUIV.ATOMS:  1 12 C2/m
   RELA
7.636043  6.156375  7.636043 90.00 90.0
138.091152
 ATOM   1: X=0. Y=0. Z=0.
MULT= 1  ISPLIT= 8
 Al1NPT=  781  R0=0.0001 RMT=2.5000   Z:
13.0
 LOCAL ROT MATRIX:1.000 0.000 0.000
   0.000 1.000 0.000
   0.000 0.000

[Wien] w2web + lava queuing system

[celhin]

Dear all,

I fixed the problem.

Best,
C?line Hin.

celhin celhin at MIT.EDU a ??crit??:

 Dear wien2k users,

 I try to launch jobs on lava queuing system from w2web. In the 
 execution type, I
 have bsub=cat %f  w2web-job;bsub -n4  hp2.bsub. Below is the 
 hp2.bsub script.
 This does not work. Any idea what's wrong?

 In addition, where can I find the master-job-template qsub-job0_lapw? 
 I do not
 find it in $WIENROOT.

 Best,
 C?line Hin.


 Script:

 #!/bin/csh
 #BSUB -o job.out
 #BSUB -e job.err

 cd /home/celine/wienessaie/Wienessaie_mpi/Si9

 # copy the machines file in
 #cp $TMPDIR/machines.wien2k .machines

 set mpijob=1

 echo nodes for this job: $LSB_HOSTS

 set proclist=`echo $LSB_HOSTS`
 set nproc=$#proclist
 echo number of processors: $nproc

 echo '#'  .machines

 # example for an MPI parallel lapw0
 #echo -n 'optimize.job:'  .machines
 #set i=1
 #while ($i = $nproc )
 #echo -n $proclist[$i]  .machines
 #@ i = $i + 1
 #end
 #echo ' ' .machines

 #example for k-point and mpi parallel lapw1/2
 set i=1
 while ($i = $nproc )
 echo -n '1:' .machines
 @ i1 = $i + $mpijob
 @ i2 = $i1 - 1
 echo $proclist[$i-$i2] .machines
 set i=$i1
 end
 echo 'granularity:1' .machines
 echo 'extrafine:1' .machines

 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

[Wien] w2web + lava queuing system

[celhin]

Dear wien2k users,

I try to launch jobs on lava queuing system from w2web. In the execution type, I
have bsub=cat %f  w2web-job;bsub -n4  hp2.bsub. Below is the hp2.bsub script.
This does not work. Any idea what's wrong?

In addition, where can I find the master-job-template qsub-job0_lapw? I do not
find it in $WIENROOT.

Best,
C?line Hin.


Script:

#!/bin/csh
#BSUB -o job.out
#BSUB -e job.err

cd /home/celine/wienessaie/Wienessaie_mpi/Si9

# copy the machines file in
#cp $TMPDIR/machines.wien2k .machines

set mpijob=1

echo nodes for this job: $LSB_HOSTS

set proclist=`echo $LSB_HOSTS`
set nproc=$#proclist
echo number of processors: $nproc

echo '#'  .machines

# example for an MPI parallel lapw0
#echo -n 'optimize.job:'  .machines
#set i=1
#while ($i = $nproc )
#echo -n $proclist[$i]  .machines
#@ i = $i + 1
#end
#echo ' ' .machines

#example for k-point and mpi parallel lapw1/2
set i=1
while ($i = $nproc )
echo -n '1:' .machines
@ i1 = $i + $mpijob
@ i2 = $i1 - 1
echo $proclist[$i-$i2] .machines
set i=$i1
end
echo 'granularity:1' .machines
echo 'extrafine:1' .machines

[Wien] w2web login password change

[badis bennacer]

Hi,

 

Go to your home display the hidden files, delete .w2web  . Then set up w2web 
again.

 

Cheers


Badis Bennecer




 
 Date: Sun, 13 Jun 2010 10:49:59 -0400
 From: jedokim at umich.edu
 To: Wien at zeus.theochem.tuwien.ac.at
 Subject: [Wien] w2web login password change
 
 Hi there,
 
 I just installed wien2k but screwed up the login password when setting 
 up w2web. So, I cannot login to w2web.
 Is there a way to access this and change it?
 Thanks.
 
 Jedo
 
 -- 
 
 Jedo Kim, Ph.D Candidate
 Heat Transfer Physics Laboratory
 2350 Hayward, 2186 GG Brown Bldg.
 University of Michigan, Ann Arbor, MI 48109-2143
 Email: jedokim at umich.edu, jdzbox at hotmail.com
 Tel: 734-764-3487 (o); 734-276-8370 (cell)
 http://sitemaker.umich.edu/kaviany
 
 
 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
  
_
Hotmail: Trusted email with powerful SPAM protection.
https://signup.live.com/signup.aspx?id=60969
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[Wien] w2web proplem

[inukai.man...@g.mbox.nagoya-u.ac.jp]

Dear Sir or Madam

Maybe go as follow, Please.

install command or install centre for every Linux OS.
-
Linux OS : ubuntu, Fedra
yum install
-
Linux OS : Debian
apt-get update or apt-get install
-
Linux OS : openSUSE
Software Management at Software in YaST2
-
Linux OS : CentOS
You can install as openSUSE.
-


For example
-
For intel Fortran or C

yum install libstdc++.so.5
yum install gcc


For w2web
yum install perl

For Editer

yum install emacs
yum install ghostscript
yum install gnuplot
yum install pdf-reader


For parallel calculation

openMP, MPICH or MPICH2 and SCALAPACK


For XcrySDen

yum install Tcl
yum install Tk-Toolkit

-

Procedure
-
tar -xvf WIEN2k_09.tar
gunzip *.gz
chmod +x ./expand_lapw
./expand_lapw
./siteconfig_lapw
./userconfig_lapw
w2web
-

Best regards

[Wien] w2web proplem

[inukai.man...@g.mbox.nagoya-u.ac.jp]

Dear Sir or Madam

Maybe go as follow, please.

install command or install centre for every Linux OS.
-
Linux OS : ubuntu, Fedra
yum install
-
Linux OS : Debian
apt-get update or apt-get install
-
Linux OS : openSUSE
Software Management at Software in YaST2
-
Linux OS : CentOS
You can install as openSUSE.
-


For example
-

For intel Fortran or C

yum install libstdc++.so.5
yum install gcc


For w2web

yum install perl


For Editer

yum install emacs
yum install ghostscript
yum install gnuplot
yum install pdf-reader


For parallel calculation

openMP, MPICH or MPICH2 and SCALAPACK


For XcrySDen

yum install Tcl
yum install Tk-Toolkit

-

Procedure
-
tar -xvf WIEN2k_09.tar
gunzip *.gz
chmod +x ./expand_lapw
./expand_lapw
./siteconfig_lapw
./userconfig_lapw
w2web
-

Best regards

[Wien] w2web proplem

[inukai.man...@g.mbox.nagoya-u.ac.jp]

Dear Sir or Madam

Maybe go as follow, please.

install command or install centre for every Linux OS.
-
Linux OS : ubuntu, Fedra
yum install
-
Linux OS : Debian
apt-get update or apt-get install
-
Linux OS : openSUSE
Software Management at Software in YaST2
-
Linux OS : CentOS
You can install as openSUSE.
-


For example
-

For intel Fortran or C

yum install libstdc++.so.5
yum install gcc


For w2web

yum install perl


For Editer

yum install emacs
yum install ghostscript
yum install gnuplot
yum install pdf-reader


For parallel calculation

openMP, MPICH or MPICH2 and SCALAPACK


For XcrySDen

yum install Tcl
yum install Tk-Toolkit

-

Procedure
-
tar -xvf WIEN2k_09.tar
gunzip *.gz
chmod +x ./expand_lapw
./expand_lapw
./siteconfig_lapw
./userconfig_lapw
w2web
-

Best regards

[Wien] w2web proplem

[Ibrahim, El-Said]

Hi 

I was installing wien2k 
and when I try to begin I find 

sal at sal-laptop:~$ w2web
perl: warning: Setting locale failed.
perl: warning: Please check that your locale settings:
LANGUAGE = (unset),
LC_ALL = (unset),
LC_NUMERIC = en_US,
LANG = en_US.utf8
are supported and installed on your system.
perl: warning: Falling back to the standard locale (C).
###
# w2web starter   #
# Copyright (C) 2001 luitz.at #
###
Environment variable WIENROOT not set!
sal at sal-laptop:~$ 


please inform me if it is possible 

thanks 
Said

[Wien] w2web proplem

[Pawel Lesniak]

W dniu 12.03.2010 21:50, Ibrahim, El-Said pisze:
 Hi

 I was installing wien2k
 and when I try to begin I find

 sal at sal-laptop:~$ w2web
 perl: warning: Setting locale failed.
 perl: warning: Please check that your locale settings:
   LANGUAGE = (unset),
   LC_ALL = (unset),
   LC_NUMERIC = en_US,
   LANG = en_US.utf8
  are supported and installed on your system.
 perl: warning: Falling back to the standard locale (C).
 ###
 # w2web starter   #
 # Copyright (C) 2001 luitz.at #
 ###
 Environment variable WIENROOT not set!
 sal at sal-laptop:~$


 please inform me if it is possible

 thanks
 Said
 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien



You should run userconfig_lapw after Wien2k installation. Please run it 
(userconfig_lapw) and follow provided instructions.

Pawel

[Wien] w2web, StructGen

[Rocquefelte]

Dear Zhiyong Zhang,

You should look at the user guide page 40:

For R lattice use rhombohedral coordinates. (To convert from hexagonal 
into rhombohedral coordinates
use the auxiliary program hex2rhomb, which can be called at a command-line:

Regards

Xavier



 Dear All, 

 I am trying to use w2web to generate structures for Bi2Se3. I chose the space 
 group R-3m and entered the three non-equivalent atoms. However, the generated 
 structure seem to be incorrect as only one of the three equivalent positions 
 of Atom 3 are generated.

 Even if I use and upload the the cif file I still got the same structure 
 file. I have included the generated structures below. 

 Thanks a lot, 
 Zhiyong 


 blebleble
 R   LATTICE,NONEQUIV.ATOMS:  3166_R-3m
 MODE OF CALC=RELA unit=bohr
   7.829135  7.829135 54.114198 90.00 90.00120.00
 ATOM  -1: X=0. Y=0. Z=0.4008
   MULT= 6  ISPLIT= 8
 ATOM  -1:X= 0. Y=0. Z=0.5992
 ATOM  -1:X= 0. Y=0.4008 Z=0.
 ATOM  -1:X= 0. Y=0.5992 Z=0.
 ATOM  -1:X= 0.4008 Y=0. Z=0.
 ATOM  -1:X= 0.5992 Y=0. Z=0.
 Bi NPT=  781  R0=0.0500 RMT=1.5100   Z: 83.0
 LOCAL ROT MATRIX:1.000 0.000 0.000
  0.000 1.000 0.000
  0.000 0.000 1.000
 ATOM  -2: X=0.0001 Y=0. Z=0.2117
   MULT= 6  ISPLIT= 8
 ATOM  -2:X= 0. Y=0. Z=0.7883
 ATOM  -2:X= 0. Y=0.2117 Z=0.0001
 ATOM  -2:X= 0. Y=0.7883 Z=0.
 ATOM  -2:X= 0.2117 Y=0.0001 Z=0.
 ATOM  -2:X= 0.7883 Y=0. Z=0.
 Se NPT=  781  R0=0.5000 RMT=0.8000   Z: 34.0
 LOCAL ROT MATRIX:1.000 0.000 0.000
  0.000 1.000 0.000
  0.000 0.000 1.000
 ATOM  -3: X=0. Y=0. Z=0.
   MULT= 1  ISPLIT= 8
 Se NPT=  781  R0=0.5000 RMT=0.8000   Z: 34.0
 LOCAL ROT MATRIX:1.000 0.000 0.000
  0.000 1.000 0.000
  0.000 0.000 1.000
0  NUMBER OF SYMMETRY OPERATIONS
 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

   

[Wien] w2web, StructGen

[Zhiyong Zhang]

Dear All, 

I am trying to use w2web to generate structures for Bi2Se3. I chose the space 
group R-3m and entered the three non-equivalent atoms. However, the generated 
structure seem to be incorrect as only one of the three equivalent positions of 
Atom 3 are generated.

Even if I use and upload the the cif file I still got the same structure file. 
I have included the generated structures below. 

Thanks a lot, 
Zhiyong 


blebleble
R   LATTICE,NONEQUIV.ATOMS:  3166_R-3m
MODE OF CALC=RELA unit=bohr
  7.829135  7.829135 54.114198 90.00 90.00120.00
ATOM  -1: X=0. Y=0. Z=0.4008
  MULT= 6  ISPLIT= 8
ATOM  -1:X= 0. Y=0. Z=0.5992
ATOM  -1:X= 0. Y=0.4008 Z=0.
ATOM  -1:X= 0. Y=0.5992 Z=0.
ATOM  -1:X= 0.4008 Y=0. Z=0.
ATOM  -1:X= 0.5992 Y=0. Z=0.
Bi NPT=  781  R0=0.0500 RMT=1.5100   Z: 83.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -2: X=0.0001 Y=0. Z=0.2117
  MULT= 6  ISPLIT= 8
ATOM  -2:X= 0. Y=0. Z=0.7883
ATOM  -2:X= 0. Y=0.2117 Z=0.0001
ATOM  -2:X= 0. Y=0.7883 Z=0.
ATOM  -2:X= 0.2117 Y=0.0001 Z=0.
ATOM  -2:X= 0.7883 Y=0. Z=0.
Se NPT=  781  R0=0.5000 RMT=0.8000   Z: 34.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -3: X=0. Y=0. Z=0.
  MULT= 1  ISPLIT= 8
Se NPT=  781  R0=0.5000 RMT=0.8000   Z: 34.0
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
   0  NUMBER OF SYMMETRY OPERATIONS

[Wien] w2web

[Yurko Natanzon]

Sometimes I have this problem after I use w2web in GNOME or KDE
running via NX (it's a protocol which allows to run remote X session).
After I close the session, the w2web starts to create many processes
and consume 100% CPU.

The solution I use is to killall w2web and restart it again.

2010/2/11 susanta mohanta susanta.phy at gmail.com:
 Dear Prof Blaha and wien2k users,

 I am running wien2k 9.1 vesion in core2duo PC with MKL 10.1.1.018 and FC
 10.1.018
 (Fedora core 10). I am facing a strange kind of problem, while beginning any
 computation
 lots of w2web programs are running simultaneously?and it makes my PC
 extreamly slow.
 The w2web programs even sometimes?consume 75% of the processor (commands
 show
 10-15, w2web are running). I don't know how to get rid of this problem ?

 However with the version of MKL and FC in fedora 8 that problem is not there
 but it is only
 using only one processor (50%). At the beginning it was utilising 100% of
 processor and after
 few month it is utilising only half of the processor.

 Any suggestion in this regard ?

 with regards
 susanta


 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien





-- 
Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon
PhD student
Department for Structural Research (NZ31)
Henryk Niewodnicza?ski Institute of Nuclear Physics
Polish Academy of Sciences
ul. Radzikowskiego 152,
31-342 Krakow, Poland
E-mail: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com

[Wien] w2web

[susanta mohanta]

Dear Prof Blaha and wien2k users,

I am running wien2k 9.1 vesion in core2duo PC with MKL 10.1.1.018 and FC
10.1.018
(Fedora core 10). I am facing a strange kind of problem, while beginning any
computation
lots of w2web programs are running simultaneously and it makes my PC
extreamly slow.
The w2web programs even sometimes consume 75% of the processor (commands
show
10-15, w2web are running). I don't know how to get rid of this problem ?

However with the version of MKL and FC in fedora 8 that problem is not there
but it is only
using only one processor (50%). At the beginning it was utilising 100% of
processor and after
few month it is utilising only half of the processor.

Any suggestion in this regard ?

with regards
susanta
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[Wien] w2web command not found

[Dr Aruna Chatterjee]

Dear All Users,
I am working with wien2k .After installation and subsequent site configureation 
 user configureation when I type w2web  the message comes comand not found.
My processor is intel dual core with 2 Gb ram, operating system is CENTOs ( 
community enterprise operating system) having Mozzilla web browser.Can anybody 
help me? Thanks in advance.

Arun Kumar Chatterjee.
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[Wien] w2web: problem solved

[pascal boulet]

Dear Wien2k users,

I solved the problem. In fact, the server was not started because the
passwd was not secured enough. But since it was just a warning, I
first did not pay attention to it.


Pasca

-- 
Dr. pascal Boulet, computational chemist
Laboratoire Chimie Provence, UMR 6264
University of Aix-Marseille I
Avenue Escadrille Normandie-Niemen
13397 Marseille Cedex 20
France
**
Tel. (+33) (0)491.63.71.17
Fax. (+33) (0)491.63.71.11
**
http://www.lc-provence.fr
http://allos.up.univ-mrs.fr/boulet
%%