Hello prof.Blaha and wien2k users.I was working on Wien2k_13.01 then I updated
it but it seemed not fully updated because i got some error during
Initialization.So now I am doing new fresh installation. All old installation
files ar removed.But in siteconfig_lapw I got errors as follows:
Hello Dear Peter Blaha and Wien2k UsersI was running in Wien2k_13.1 then few
days ago I updated to 14.2.I downloaded full package and installed it by
following instruction.But unfortunately I got error with x dstart when I do
initialization.
| forrtl: severe (24): end-of-file during read, unit
they are specify with
a string like XC_PBE. So maybe the problem is due to the format changed.
For details on the new format of case.in0, see section 7.1.3 Input on page
106 of the WIEN2k 14.2 usersguide [
http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ].
On 6/2/2015 10:39 AM, B Tankhilsaihan
Hello Dear Wien2k usersI am running calculation of minimization on
Wien2k_13.01. I faced with error that caused by sphere overlapping due to
atomic movement.My structure is LiFePO4 and I chose Rmt as
followingLi-0.88Fe-2.0P-1.66O-1.21Then how can i solve this error?Can I
decrease these values
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 -copy.
On 5/21/2015 11:43 AM, B Tankhilsaihan wrote:
Dear Abo thank you for your reply I am using
Abo gs...@crimson.ua.edu wrote:
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
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
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