Re: [Wien] lapw2 error
You must run add -up and -dn to your command. Regards, -- Eamon > On Mar 28, 2014, at 10:15 AM, "ben amara imen" > wrote: > > Hello, > > I'm working on a magnetic compound . I do the SCF (runsp_lapw) and it went > well. Then to calculate the DOS, I executed the command ''x lapw2-qtl'' but I > have this error in lapw2 !! : > > Error in LAPW2 >'LAPW2' -can't open unit 18 > 'LAPW2'filename : case.vsp > 'LAPW2' Status: old form : formatted > > > what can I do to overcome my probleme , can someone helps me please and > Thanks in advance > > Best Regards > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] lapw2 error
Hello, I'm working on a magnetic compound . I do the SCF (runsp_lapw) and it went well. Then to calculate the DOS, I executed the command ''x lapw2-qtl'' but I have this error in lapw2 !! : Error in LAPW2 'LAPW2' -can't open unit 18 'LAPW2'filename : case.vsp 'LAPW2' Status: old form : formatted what can I do to overcome my probleme , can someone helps me please and Thanks in advance Best Regards ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] structeditor
Dear Robert, Sir,
Thank you for your help.
Yes it works, I will start practising the examples.
Kind regards
Lawal Mohammed
On Friday, March 28, 2014 3:34 PM, Robert Laskowski
wrote:
Hi,
I think the install script did it for you. Go to any of your case directories,
start octave, and try to load the struct file,
type s=loadstruct("yourcase.struct"), if this works then you have it.
regards
Robert
On 28 March 2014 AM 12:25:07 Lawal Mohammed wrote:
Dear Developers and Users,
I understand that STRUCTEDITOR need octave environment, which is working on my
system. The question is I don't know how to install the structeditor and I need
your help to do that.
In the readme.txt (/SRC_structeditor/doc), it says
*Compile fortran sources (SRC_*) and copy binaries to bin.
To do this adjust options in make.inc file and run install script.
*Make sure that octave will find the bin directory, e.g. update
octave enviroment variables: OCTAVE_EXEC_PATH, OCTAVE_PATH
In my bashrc I have
export STRUCTEDIT_PATH=$WIENROOT/SRC_structeditor/bin
export OCTAVE_EXEC_PATH=${PATH}::
export OCTAVE_PATH=${STRUCTEDIT_PATH}::
So, I assume that my octave environment variables are updated.
However, I don't know how to adjust options in make.inc file and run install
script?
Always appreciating your help.
Kind regards
Lawal Mohammed
--
==
Dr. Robert Laskowski
Senior Scientist, Materials Science & Engineering Department
Institute of High Performance Computing, A*STAR
1 Fusionopolis Way, #16-16, Connexis, Singapore 138632
Tel(Off): +65. 64191493 Fax: +65. 64632536
=
This email is confidential and may be privileged. If you are not the intended
recipient, please delete it and notify us immediately. Please do not copy or
use it for any purpose, or disclose its contents to any other person. Thank you.
___
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Re: [Wien] structeditor
Hi,
I think the install script did it for you. Go to any of your case directories,
start octave, and try to load the struct file,
type s=loadstruct("yourcase.struct"), if this works then you have it.
regards
Robert
On 28 March 2014 AM 12:25:07 Lawal Mohammed wrote:
Dear Developers and Users,
I understand that STRUCTEDITOR need octave environment, which is working on my
system. The question is I don't know how to install the structeditor and I need
your help to do that.
In the readme.txt (/SRC_structeditor/doc), it says
*Compile fortran sources (SRC_*) and copy binaries to bin.
To do this adjust options in make.inc file and run install script.
*Make sure that octave will find the bin directory, e.g. update
octave enviroment variables: OCTAVE_EXEC_PATH, OCTAVE_PATH
In my bashrc I have
export STRUCTEDIT_PATH=$WIENROOT/SRC_structeditor/bin
export OCTAVE_EXEC_PATH=${PATH}::
export OCTAVE_PATH=${STRUCTEDIT_PATH}::
So, I assume that my octave environment variables are updated.
However, I don't know how to adjust options in make.inc file and run install
script?
Always appreciating your help.
Kind regards
Lawal Mohammed
--
==
Dr. Robert Laskowski
Senior Scientist, Materials Science & Engineering Department
Institute of High Performance Computing, A*STAR
1 Fusionopolis Way, #16-16, Connexis, Singapore 138632
Tel(Off): +65. 64191493 Fax: +65. 64632536
=
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.
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] structeditor
Dear Developers and Users,
I understand that STRUCTEDITOR need octave environment, which is working on my
system. The question is I don't know how to install the structeditor and I need
your help to do that.
In the readme.txt (/SRC_structeditor/doc), it says
*Compile fortran sources (SRC_*) and copy binaries to bin.
To do this adjust options in make.inc file and run install script.
*Make sure that octave will find the bin directory, e.g. update
octave enviroment variables: OCTAVE_EXEC_PATH, OCTAVE_PATH
In my bashrc I have
export STRUCTEDIT_PATH=$WIENROOT/SRC_structeditor/bin
export OCTAVE_EXEC_PATH=${PATH}::
export OCTAVE_PATH=${STRUCTEDIT_PATH}::
So, I assume that my octave environment variables are updated.
However, I don't know how to adjust options in make.inc file and run install
script?
Always appreciating your help.
Kind regards
Lawal Mohammed
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
