Re: [Wien] need your help

Sending the struct file alone might not help, because how should we know "what you want to do" ? You have to describe your problem, say where you got the "input" to your struct file and then attach it to the mail. PS: Make sure to send everything only as text, no html, as there is a size

Re: [Wien] need your help

Dear Sir Peter Blaha Sir could you help me in this regards, should I send you the struct file to correct it. Regards Sikander On Wed, May 18, 2016 at 3:09 AM, Peter Blaha wrote: > Your sphere radii are much too small (RMT of Mo ??). > > This comes because your

Re: [Wien] need your help

Your sphere radii are much too small (RMT of Mo ??). This comes because your structure is wrong: Bohr/angstroem; wrong positions, coordinates in wrong setting, ... On 05/18/2016 10:17 AM, sikander Azam wrote: Dear All During initialization I got the following problem, please help me in

Re: [Wien] Need your help

Resp Gavin abin Thanks a lot sir. Regards Sikander On 2 Apr 2016 05:49, "Gavin Abo" wrote: > Clicked on the Google Preview button at > > http://store.elsevier.com/Nonlinear-Optics/Robert-Boyd/isbn-9780123694706/ > > In the preview for the book titled "Nonlinear Optics, 3rd

Re: [Wien] Need your help

Clicked on the Google Preview button at http://store.elsevier.com/Nonlinear-Optics/Robert-Boyd/isbn-9780123694706/ In the preview for the book titled "Nonlinear Optics, 3rd Edition" by R. Boyd, the TABLE 1.5.2 caption has: /Form of the second-order susceptibility tensor for each of the 32

Re: [Wien] need your help

Wrong input [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11451.html ] can include a bad struct file. On 10/26/2015 2:14 AM, sikander Azam wrote: Dear Yesterday the problem with the run -in1new 1 has been solved but now I am facing this problem, Error in LAPW2 'FERMI'

Re: [Wien] need your help

Dear Yesterday the problem with the run -in1new 1 has been solved but now I am facing this problem, Error in LAPW2 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : -1.27904 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 0.0 'FERMI' - ENERGY OF

Re: [Wien] need your help

Search the mailing list archive [ http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/ ]. When E-bottom and E-top are both -200, that typically indicates that something is likely wrong with the struct file [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10860.html

Re: [Wien] need your help

Dear Sir Gavin Abo Thanks sir for your help. Regards Sikander On Sun, Oct 25, 2015 at 6:55 PM, Gavin Abo wrote: > Search the mailing list archive [ > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/ ]. > > When E-bottom and E-top are both -200, that typically

Re: [Wien] Need your help

Did you check the error files (cat *.error) [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12460.html ]? Is your case.inorb and case.indm(c) files okay [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10408.html ]? On 10/21/2015 4:27 AM, sikander Azam

Re: [Wien] Need your help

Dear Sir (Gavin Abo) Yes sir all the files are correct, but i don't know what's the reason. But I will check it again. Regards SIkander On Wed, Oct 21, 2015 at 5:57 AM, Gavin Abo wrote: > Did you check the error files (cat *.error) [ >

Re: [Wien] Need your help please

The assumption that a apple is not a sphere 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 Institut

Re: [Wien] need your help please

Hello Sikander, you might want to read some introductionary chapter of your favorite book on statistical physics or on thermodynamics ... My first try at a short answer would be: Calculate microscopic properties from a proper Hamiltonian and density matrix for the system. Calculate

Re: [Wien] Need your help

99% certain that you have an error in your lattice parameters, confusing Angstroms and Atomic Units. You probably have RMTs of about 1.2 because you used 4.0 au for the lattice parameter. On Mon, Sep 14, 2015 at 7:40 AM, sikander Azam wrote: > Dear All > I am doing

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] 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] Need your help

kindly tell how i would get master in wien 2kif you have any simple way to tell On Thursday, August 13, 2015 4:46 PM, sikander Azam wrote: Resp Sir Laurence MarksThank sir for the reply.Regardssikander On Thu, Aug 13, 2015 at 4:42 AM, Laurence Marks

Re: [Wien] Need your help

Resp Sir Laurence Marks Thank sir for the reply. *Regards* *sikander* On Thu, Aug 13, 2015 at 4:42 AM, Laurence Marks l-ma...@northwestern.edu wrote: Ti is 4+ (valence), Ni is 2+. Unless you add oxygen vacancies it will always be metallic (degenerate semiconductor). There is nothing wrong!

Re: [Wien] Need your help

Ti is 4+ (valence), Ni is 2+. Unless you add oxygen vacancies it will always be metallic (degenerate semiconductor). There is nothing wrong! --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University http://www.numis.northwestern.edu Corrosion in 4D

Re: [Wien] need your help

You must also read this document produced by Stefaan Cottenier. http://www.wien2k.at/reg_user/textbooks/DFT_and_LAPW-2_cottenier.pdf In particular p43 and the following pages. Regards Xavier sikander Azam sikander.physi...@gmail.com a écrit : Dear all When we plot the band structure so

Re: [Wien] need your help

Dear Azam Many excellent books could help you to understand how a band structure works. I recommend you to look at the following web sites: http://www.chem.uci.edu/~lawm/Hoffmann.pdf

Re: [Wien] need your help

Resp prof Thanks sir a lot. Regards Sikander On 4 Aug 2015 10:58, Xavier Rocquefelte xavier.rocquefe...@univ-rennes1.fr wrote: You must also read this document produced by Stefaan Cottenier. http://www.wien2k.at/reg_user/textbooks/DFT_and_LAPW-2_cottenier.pdf In particular p43 and the

Re: [Wien] Need your help

You can read on the WIEN2k-FAQ: QTL-B page (link in the post at http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09989.html ) about what it means to have an E-top -200.0 (like in your error message). In order to diagnosis why it could not find E-TOP, you should look at

Re: [Wien] Need your help please

In a spin-polarized case, you have to calculate both spins (up and dn), before you can run x lapw2 -up -fermi Probably this cannot be done directly in xcrysden, but you need to execute x lapw1 -dn in a terminal window. On 05/05/2015 01:40 PM, Sikander Azam wrote: Resp. All Calculating

Re: [Wien] Need your help please

Resp. P.BlahaThanks sir for your kind reply.with best regardssikander   On Tuesday, May 5, 2015 5:33 AM, Peter Blaha pbl...@theochem.tuwien.ac.at wrote: In a spin-polarized case, you have to calculate both spins (up and dn), before you can run  x lapw2 -up -fermi Probably this

Re: [Wien] Need your help

yes On Mon, 10 Mar 2014, kalsoom Khan wrote: Dear all Please help me Can we do Spin Orbit Coupling with out spin polarization. With regards Kalsoom ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] Need your help

1. Calculate the total energy of the crystal2. and individual energy of each element involved in the material under investigation3. Then use the binding energy formula to calculate it Date: Sat, 19 Oct 2013 01:50:17 -0700 From: kkkhan.qu...@yahoo.com To: Wien@zeus.theochem.tuwien.ac.at Subject: