Dear Fecher
Sorry I can not understand about which energy your are asking about. My
intention was to see how B effects on EFG.
By the way
Without B_ext
TOTAL ENERGY IN Ry = -89574.89353469
with B_ext
TOTAL ENERGY IN Ry = -89574.89351208
On Wed, Sep 9, 2015 at 1:14 PM, Fecher,
Dear Wien2k Users,
A very *Warm Greetings* from Advanced Materials Research Group of
Computational Nanoscience & Technology Lab, ABV-Indian Institute of
Information Technology & Management, Gwalior.
I am happy to inform you that after overwhelming response of IWCCMP-2013
and 2014, we are here
Dear user
I am doing calculations on silicon dioxide, but When I make the supercell,
and replace Oxygen by Nitrogen. This give me metalic nature,
Please help me in this regards
Regards
sikander
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Dear Sheikh Jamil Ahmed
I also think that the point of the PhysRevLett.97.267602 is exactly
what you referred. Of course previously in Phys. Rev. B *85*, 104109,
three candidate ground state had been identified but in PhysRevLett.97.267602,
I4/mcm space group has been mentioned as the ground
Resp. Prof. Víctor Luaña
Thanks sir for your reply, but sir experimentally silcon dioxide has 8.0 eV
band gap, but when I doped Nitrogen at Oxygen site then I get metallic
nature. This is the confusion.
Regards
sikander
On Thu, Sep 10, 2015 at 3:24 AM, Víctor Luaña <
On Thu, Sep 10, 2015 at 03:48:01AM -0700, sikander Azam wrote:
> Resp. Prof. Víctor Luaña
> Thanks sir for your reply, but sir experimentally silcon dioxide has 8.0 eV
> band gap, but when I doped Nitrogen at Oxygen site then I get metallic
> nature. This is the confusion.
Sikander,
Then you are
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=
Then
https://www.webelements.com/silicon/crystal_structure.html
is wrong !
Before you start calculations you should know the crystal structure very well
and you should know about symmetry and space groups.
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the
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 90.00
ATOM -1: X=0. Y=0. Z=0.
On Thu, Sep 10, 2015 at 03:07:41AM -0700, sikander Azam wrote:
> Dear user
> I am doing calculations on silicon dioxide, but When I make the supercell,
> and replace Oxygen by Nitrogen. This give me metalic nature,
> Please help me in this regards
Sikander,
Silicon nitride, Si3N4, exists in
09.09.2015 17:14, Bramhachari Khamari wrote:
SRC_dstart/compile.msg:ifort: error #10236: File not found: 'cputim.o'
SRC_dstart/compile.msg:make: *** [dstart] Error 1.
I took the
'cputim.o' file from wien2k directory (SRC_dstart) and put into
SRC_dstart of WIENNCM. After recompiling I got the
what is the space group of the diamond structure ?
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."
Dr. Gerhard H. Fecher
As Gavin told you, one does not add a magnetic field but a magnetic energy to
the up and down parts of the potential.
I just wanted to know whether you thought about the added energy in comparison
to the magnetic energy of your system.
For example, in Fe you have a "magnetic energy" in the ordre
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:
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
Gavin you are right,
I still use it as an example on how to make Si a metal.
Seems nowadys symmetry is not teached anymore :-((
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what
Sorry I can not understand well. As Magnetic Energy = (0.2)(meu)(B).
With meu = 58 x 10^-6 eV / T and B = 8T, Magnetic Energy added to
my system = 0.000232 eV
And What I found from ground state energies of my system before B
application (-89574.89353469 Ry) and after B application
and your strained lattice with (a =5.49 , b= 5.43 , c = 5.38) is tetragonal
and also not F -43m which is cubic, isn't it ?
I guess you should find something in space group I 4_1/AMD (141), but it's your
work to figure out how and why.
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide
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