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
: A Mailing 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 90.0
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 unit
ochem.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 at 1:51 PM, Muhamm
Re: [Wien] Si under strain
It is 216_F-43m
On Thu, Sep 10, 2015 at 1:51 PM, Muhammad Sajjad
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 10.263031 10.263031 90.00 90.0
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: X=0. Y=0. Z=
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
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=
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 dlimit,
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.
Secon
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