Hello Abo Following your advise now I am doing my calculation correctly. Thank
you
Regards Tankhilaa
On Thursday, May 21, 2015 11:22 PM, Gavin Abo wrote:
Yes, you can run "x pairhess -copy" in a terminal.
or
In w2web, you can click "single prog." under Execution in the left
Yes, you can run "x pairhess -copy" in a terminal.
or
In w2web, you can click "single prog." under Execution in the left menu,
then
1) Select pairhess under "Other programs"
2) Check the copy box under Options
3) Click Execute!
4) You should see next to Commandline that it runs "x pairhess -c
Instead of doing delta=0, set the first 3 numbers to zero (if you are
fixing x,y & z), i.e.
0.0 0.0 0.0 1.0 #Atom1 Generated by pairhess
On Thu, May 21, 2015 at 12:43 PM, B Tankhilsaihan
wrote:
> Dear Abo
> thank you for your reply
> I am using w2web. But i do not understand how to run
Dear Abo thank you for your reply I am using w2web. But i do not understand how
to run "x pairhess -copy". Do i need to run it from terminal? I am newby for
Wien2k can you give me some instuction to run "x pairhess -copy"?
Best regardsBatsaikhan.T
On Thursday, May 21, 2015 6:53 PM, Gav
After you edited case.inM, did you run "x pairhess -copy" as it mentions
in the post at:
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07226.html
On 5/21/2015 9:19 AM, B Tankhilsaihan wrote:
Hello Dear Peter Blaha
I am running on WIEN2k_13.01 version
The purpose of my calcul
Hello Dear Peter BlahaI am running on WIEN2k_13.01 version The purpose of my
calculation is to do structure relaxation of LiFePO4 with Li displacement.I
have done SCF calculation for my structure and now i would like to do geometry
minimization with "mini_position" but i can not constrain Li at
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