://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
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
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
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,
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
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
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
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
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)
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
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
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,
Thanks for your reply Gavin!I have added Failed to open file $full in
SRC_w2web/bin/w2web and kill -9 pid and rm -r ~/.w2web from my home directory.
Then I type w2web in WEINROOT directory. It sets up w2web usr name and pawd. It
says Installing... Attempting to start now... to start
The problem might have been caused by using a special character in the
base directory where WIEN2k was installed, for example:
/home/username/$WIEN2k
After a) reinstalling WIEN2k in a directory without the special
character ($), like /home/username/WIEN2k, and b) fixing the WIEN2k
.bashrc
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
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:
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 $full, it might output in the error message what file it
cannot open.
After saving the change to the w2web file, you will need to kill all
running
Dear Prof. Blaha,
When you have a chance, can you have a look at the sentence regarding
rhomb_in5 on page 155 of the Wien2k 14.2 usersguide:
/You can find this programusing Run Programs - Other Goodies from
*w2web*.//
/
I believe it is remnant of WIEN in a box like hex2rhomb was [
Thank's for the hint.
This line refers in fact to the old wien in a box and will be removed in the
next version.
One has to use the command line and type in: rhomb_in5
In any case. I recommend strongly to use xcrysden for this task, otherwise you may not
know
what you are plotting
Am
Dear wien2k users,
I've fixed an error in w2web (introduced in version 14.2) in the
initialization.
After step-by-step initialization the last button:
Perform spin-polarized calculation Yes / No
lead to an error (unknown subroutine InitSession)
You can fix this by replacing in
Yes, I tried doing the setup with just 'localhost' and it still gives the same
error message (host name lookup failure).
Infact just after the installation/setup of w2web, this same message occurs on
the terminal, clearly indicating that there has been some problem in the setup
itself.
[ahuja@localhost ~]$ 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
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
. 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
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:
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
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
===
*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
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
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
?
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
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
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
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
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
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
-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
-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
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.
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
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
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
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
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
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
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),
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
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
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
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
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
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
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