Re: [Wien] Si under strain

Here is the structure file script. Title F LATTICE,NONEQUIV.ATOMS: 2 216_F-43m MODE OF CALC=RELA unit=ang 10.263031 10.263031 10.263031 90.00 90.00 90.00 ATOM 1: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 2 Si NPT= 781 R0=0.0001 RMT=

Re: [Wien] Si under strain

Re: [Wien] Si under strain It is 216_F-43m On Thu, Sep 10, 2015 at 1:51 PM, Muhammad Sajjad <sajja...@gmail.com<mailto:sajja...@gmail.com>> wrote: Here is the structure file script. Title F LATTICE,NONEQUIV.ATOMS: 2 216_F-43m MODE OF CALC=RELA unit=ang 10.263031 10.2630

Re: [Wien] Si under strain

at [ > wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Muhammad Sajjad [ > sajja...@gmail.com] > Gesendet: Donnerstag, 10. September 2015 14:51 > An: A Mailing list for WIEN2k users > Betreff: Re: [Wien] Si under strain > > It is 216_F-43m > > On Thu, Sep 10, 2015

Re: [Wien] Si under strain

im Auftrag von Muhammad Sajjad [sajja...@gmail.com] Gesendet: Donnerstag, 10. September 2015 12:51 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Si under strain Here is the structure file script. Title F LATTICE,NONEQUIV.ATOMS: 2 216_F-43m MODE OF CALC=RELA unit=ang 10.263031

Re: [Wien] Si under strain

It is 216_F-43m On Thu, Sep 10, 2015 at 1:51 PM, Muhammad Sajjad wrote: > Here is the structure file script. > > > Title > F LATTICE,NONEQUIV.ATOMS: 2 216_F-43m > MODE OF CALC=RELA unit=ang > 10.263031 10.263031 10.263031 90.00 90.00 90.00 > ATOM 1:

Re: [Wien] Si under strain

http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02749.html On 9/10/2015 7:33 AM, Muhammad Sajjad wrote: Actually I downloaded structure from COD base. So you are write its space group is fd3m and structure is Title F LATTICE,NONEQUIV.ATOMS: 1 227_Fd-3m MODE OF CALC=RELA

Re: [Wien] Si under strain

wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Gavin Abo [gs...@crimson.ua.edu] Gesendet: Donnerstag, 10. September 2015 16:21 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Si under strain http://www.mail-archive.com/wien%40zeus.theochem.tu

Re: [Wien] Si under strain

iling list for WIEN2k users Betreff: Re: [Wien] Si under strain Actually I downloaded structure from COD base. So you are write its space group is fd3m and structure is Title F LATTICE,NONEQUIV.ATOMS: 1 227_Fd-3m MODE OF CALC=RELA unit=ang 10.263031 10.263031 10.263031 90.00 90.00 90.0

[Wien] Si under strain

Dear user I computed Si BS for the structure (scfmbj.struct) attached herewith. When I apply strain (a+a*0.01, b, c-c*0.01) then symmetry changes (space group 1_P1). WIth this group calculations does not run every times QTLB error appears and I have done my best to apply each solution for it.

Re: [Wien] Si under strain

Did you send the wrong scfmbj.struct? At least for me, "x nn" of WIEN2k 14.2 gives WARNINGS that the struct file is not okay. username@computername:~/wiendata/scfmbj$ ls scfmbj.struct username@computername:~/wiendata/scfmbj$ x nn specify nn-bondlength factor: (usually=2) [and optionally