Re: [Wien] EFG dependence on magnetic field

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,

[Wien] Invitation for IWCCMP-2015

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

[Wien] need your help please

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 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] berryPI

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

Re: [Wien] need your help please

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 <

Re: [Wien] need your help please

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

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

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

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 90.00 ATOM -1: X=0. Y=0. Z=0.

Re: [Wien] need your help please

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

Re: [Wien] Serial installation of WIENNCM package

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

Re: [Wien] Si under strain

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

Re: [Wien] EFG dependence on magnetic field

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

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

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

Re: [Wien] EFG dependence on magnetic field

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

Re: [Wien] Si under strain

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