[Wien] init_elast

[Saeid Jalali]

We have found another straightforward solution for the following reported problem. It will be fix if we copy genetempl to the WIENROOT directory from SRC_elast (and then do chmod a+rwx genetempl for sure to allow permission).
Thus this solution shows that this is not indeed a bug in init_last or genetempl.

Saeid Jalali <s_jalali_a at yahoo.com> wrote:
Dear Wien2k developers,
This is to report that there is a small bug in the init_elast script of the WIEN2k_05.5, since the response to this command is as follows:
/usr/local/codes/wien2k/v05.5/pc/genetempl: Command not found.
cp: cannot stat `tetra.templ': No such file or directory
cp: cannot stat `rhomb.templ': No such file or directory
***********************************
***********************************
INITIALIZATION for EOS CALCULATIONS
***********************************
***********************************
...
 
We could fix our problem finding the sample files from:
 
./SRC_elast/example-MgO/elast/eos.templ
./SRC_elast/example-MgO/elast/tetra.templ
./SRC_elast/example-MgO/elast/rhomb.templ

However, it might be better, if the appropriate files could be generated by the genetempl command.
Your,
S. Jalali

yasuharu_shiraishi at fujifilm.co.jp wrote:

Dear Reza Osaty,

Thank you ! I felt relieved !

And Sorry, I have more one question.
I want to know how to determine Emax.
I want to calculate total energy more accurate as possible as I can.
I think if I set Emax larger, I can get more number of eigen value of band,
so I think that I can get total energy more accurate.
So I now set Emax=50.0
But I also think that it is too large and band at large energy don't
influence the total energy much.
Is it strange?

Best regards.






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



Sincerely yours,
S. Jalali.
/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
Saeid Jalali Asadabadi,
Department of Physics, Faculty of Science,
University of Isfahan (UI), Hezar Gerib Avenue,
81744 Isfahan, Iran.
Phones:
Dep. of Phys. :+98-0311-793 2435
Office :+98-0311-793 2430
Fax No. :+98-0311-793 2409
E-mail :s_jalali_a at yahoo.com
http://62.60.197.217/~sjalali/ho/jalali.html
/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
__________________________________________________
Do You Yahoo!?
Tired of spam? Yahoo! Mail has the best spam protection around 
http://mail.yahoo.com _______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien



Sincerely yours,
S. Jalali.
/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
Saeid Jalali Asadabadi,
Department of Physics, Faculty of Science,
University of Isfahan (UI), Hezar Gerib Avenue,
81744 Isfahan, Iran.
Phones:
Dep. of Phys.      :+98-0311-793 2435
Office             :+98-0311-793 2430
Fax No.            :+98-0311-793 2409
E-mail             :s_jalali_a at yahoo.com
http://62.60.197.217/~sjalali/ho/jalali.html
/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
__________________________________________________
Do You Yahoo!?
Tired of spam?  Yahoo! Mail has the best spam protection around 
http://mail.yahoo.com 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20050727/88e21d1f/attachment-0001.html