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

[Wien] need your help

Dear All During initialization I got the following problem, please help me in fixing the following error WARNING:0.383 Mo CORE electrons leak out of MT-sphere :WARNING: touch .lcore and run scf-cycle with core density superposition :WARNING: Or: rerun lstart with lower E-core separation

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

[Wien] Need your help

Dear all I am calculating the nonlinear susceptibility tensor, please could some one tell me that what are the nonzero independent components for Triclinic Monoclinic Orthorhombic

[Wien] Need your help

Dear All Can we calculate Poloran in wien2k? if yes, please guide me how to calculate it. Regards Sikander ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

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

[Wien] need your help

Dear All Please help me in fixing the following error ** Error in Parallel LAPW1 ** LAPW1 STOPPED at Sun Oct 25 18:30:40 CET 2015 ** check ERROR FILES! Error in LAPW1 'SELECT' - no energy limits found for atom 1 L= 0 'SELECT' - E-bottom -200.0 E-top -200.0 Error in LAPW1 'SELECT' - no

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) [ >

[Wien] Need your help

Dear All I am doing calculation.. using GGA+U and getting the following problem "Error in Vorb" please help me in this regards. Thanks in advance. regards SIkander ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

[Wien] Need your help please

Dear All What is no shape approximation? Regards SIkander ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

Re: [Wien] Need your help please

uftrag von sikander Azam [sikander.physi...@gmail.com] Gesendet: Montag, 21. September 2015 13:40 An: A Mailing list for WIEN2k users Betreff: [Wien] Need your help please Dear All What is no shape approximation? Regards SIkander ___ Wien mailing

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

[Wien] need your help please

Resp. all I am confused a bit that the Properties like, Electronic structure, optical and thermoelectric properties are microscopic or macroscopic properties. Regards SIkander ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

[Wien] Need your help

Dear All I am doing initialization but I got the following problem, please help me in this regard. Sikander :WARNING: 2.424 Au CORE electrons leak out of MT-sphere :WARNING: touch .lcore and run scf-cycle with core density superposition :WARNING: Or: rerun lstart with lower

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

[Wien] Need your help

Dear all I did the calculations for SnS2, this gives me the band gap above 1.0 eV. But when I do the superstitial doping i.e. dope P/Se/Te i get the metallic nature. Why? Please help me in this regards sikander ___ Wien mailing list

[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] 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!

[Wien] Need your help

Resp. All I am doing calculations on TiO2, I made the super cell and doped Ni. I used GGA+U but when the calculations finished this give me the metallic nature, but using the GGA+U on TiO2 I got the almost 3.0 eV band. Please help me in this regards sikander

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

[Wien] need your help

Dear all When we plot the band structure so what the brillion zone symmetry shows i.e. lets suppose Gamma point (0 0 0) what this zero shows, these are u v w or h k l or x y z. regards sikander ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

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

[Wien] Need your help

Dear All please help me how to solve this problem ** Error in Parallel LAPW1 ** LAPW1 STOPPED at Fri Jul 10 18:16:53 CEST 2015 ** check ERROR FILES! Error in LAPW1 'SELECT' - no energy limits found for atom 12 L= 2 'SELECT' - E-bottom -3.02345 E-top -200.0 Error in LAPW1 'SELECT'

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

[Wien] Need your help

Dear Professor Blaha and all other members I posted this yesterday also but got no response, so posted it again, please I need the answer for the following question I am using the Wien2k code to calculate the imaginary part of the complex dielectric function has certain limitations: the local

[Wien] Need your help please

Dear all I need the answer for the following question I am using the Wien2k code to calculate the imaginary part of the complex dielectric function has certain limitations: the local field effects are neglected, phonon contributions to the optical spectra band gap and excitonic effects are not

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

[Wien] Need your help please

Resp. AllCalculating the Fermi surface, I am facing the following problem, please help me. Error in lapw2'FERMI -# of k-points in up and down not equal:'FERMI -k1, 224 225 check INPUTS OF LAPW1 With best regardssikander ___ Wien mailing list

[Wien] Need your help

Dear All I did calculation using both Spin Orbit Coupling and GGA+U. The calculation has been completed but know I want to calculate the DOS, Band structure, Optical properties. So please could you help me that how I have to give the commands for calculating these properties. For example for

[Wien] Need your help

Dear All Sir hope you will be in good health, I did calculation using both Spin Orbit Coupling and GGA+U. The calculation has been completed but know I want to calculate the DOS, Band structure, Optical properties. So please could you help me that how I have to give the commands for calculating

[Wien] Need your help

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 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

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

[Wien] Need your help

Dear All Please help me that how we can find the binding energy in Wien2k. with best regards KKKhan___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

Re: [Wien] Need your help

: [Wien] Need your help Dear AllPlease help me that how we can find the binding energy in Wien2k.with best regardsKKKhan ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST