Re: [Wien] How to use mBJ method to determine the magnetic ground state

Dear Sir, Please use the PBE+U+SOC, hopefully, you will get the band gap close to experiment. Regards Azam On Wed, Nov 9, 2016 at 8:20 AM, Abderrahmane Reggad wrote: > Dear Wien Users > > I have used the PBE+U method (with U=4.5 eV) to determine the magnetic > ground

Re: [Wien] Regarding no bands in bandstructures

"timing" line. > > Am 17.07.2016 um 11:40 schrieb sikander Azam: > >> Dear All >> I did the calculations for a compound by using GGA+U. The calculations >> are well converged. But when i started calculating the properties, I >> found the band structure em

[Wien] Regarding no bands in bandstructures

Dear All I did the calculations for a compound by using GGA+U. The calculations are well converged. But when i started calculating the properties, I found the band structure empty for both up and down states. For the band structure I give the following commands x lapw1 -orb -up x lapw1 -orb -dn x

[Wien] Reagrding Van Der Waals Interactions

Dear all In wien2k calculations do we include the Van Der Waals Interactions? if not then why. Regards Azam ___ 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] Regarding XAS calculations in WIEN2K

Resp sir Thanks for the reply. Regards Azam On 10 Jun 2016 04:10, "Peter Blaha" <pbl...@theochem.tuwien.ac.at> wrote: > No, not in xspec. > > Telnes has some mode to consider also non-dipole transitions. > > Am 09.06.2016 um 09:50 schrieb sikander Azam: > >>

[Wien] Regarding XAS calculations in WIEN2K

Dear All In XAS calculations, do we include the electric quadrupole transitions. Regards Azam ___ 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] Regarding extension in XAS energy window

/wien%40zeus.theochem.tuwien.ac.at/msg01264.html > for > more info. > > Regards, > Eamon > > On Tue, 24 May 2016 at 09:45 sikander Azam <sikander.physi...@gmail.com> > wrote: > >> Dear Petr Blaha/All >> I am familiar with the XAS calculation and can plot only u

[Wien] Regarding extension in XAS energy window

Dear Petr Blaha/All I am familiar with the XAS calculation and can plot only up to 20 eV. Now please someone guide me that how to increase the energy window up to 50 eV. Though I do the following changes in case.inxs the energy up to 50 eV, Broadening 0.5 Then x initxspec x tetra x tspec x lorentz

Re: [Wien] need your help

es 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 >> fixing the following err

[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] Why structural relaxation?

De:* wien-boun...@zeus.theochem.tuwien.ac.at < > wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de sikander Azam < > sikander.physi...@gmail.com> > *Enviado:* lunes, 2 de mayo de 2016 08:32:27 a. m. > *Para:* A Mailing list for WIEN2k users > *Asunto:* [Wien] Why str

[Wien] Why structural relaxation?

Dear All Why the structural relaxation is important and what will be its effect on the calculations. Thanks in advance. Regards Azam ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH

[Wien] Anomalous behavior

Dear All I am getting some unique results, in NiO when I doped Eu with less than 30 K-points the optical properties shows semiconductor natur while the electronic structure giving me metallic nature. But when I increase the K-points i.e. increase it from 30 to 1000 or more then I totally get the

Re: [Wien] Regarding WIEN2K

code is the code, which you can > master, because in 99% of the cases a code could do the job, but you do > not know how to do it with this particular code. > > WIEN2k is generally believed to be a fairly user-friendly code and has > reasonable default input settings. In addition i

Re: [Wien] Regarding WIEN2K

ot > know how to do it with this particular code. > > WIEN2k is generally believed to be a fairly user-friendly code and has > reasonable default input settings. In addition it has a mailing list where > one can ask questions like this. > > > On 04/14/2016 06:31 PM, sikande

[Wien] Regarding WIEN2K

Dear sir Petr Blaha and others Why FOR FPLAPW method WIEN2K code is preferred than other FP codes like fleur code and others. Regards Sikander ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

[Wien] need some information

Dear all Please could some one give me the answer for the below question. What are the relative advantages/disadvantages of FPLAPW method in comparison with pseudopotential method, LMTO method, KKR Green function method? Regards Sikander ___ Wien

Re: [Wien] Need your help

k 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 crystal > classes.* > > This table might give the answers that you are looking for. > > On 3/30/2016 2:02 AM, s

[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] CORE electrons leak out of MT-sphere

Dear All I have the following problem, please help me how to fix it. SELECT ENERGY to separate core and valence states: recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to select core state -6.0

Re: [Wien] Comparison between wien2k calculated and experimental

i ustav AV CR, v.v.i. > Cukrovarnicka 10 > Praha 6, CZ-16253 > tel: +420220318459 > > > On Mon, 21 Mar 2016, sikander Azam wrote: > > Dear allI have a query about comparing my calculation using the WIEN2K code >> with experimental data. We are doing our calculations

Re: [Wien] Comparison between wien2k calculated and experimental

Dear Stefaan Thanks a lot sir. Regards SIkander On Mon, Mar 21, 2016 at 1:53 AM, Stefaan Cottenier < stefaan.cotten...@ugent.be> wrote: > > I have a query about comparing my calculation using the WIEN2K code with >> experimental data. We are doing our calculations at absolute temperature >> and

[Wien] Comparison between wien2k calculated and experimental

Dear all I have a query about comparing my calculation using the WIEN2K code with experimental data. We are doing our calculations at absolute temperature and the experimentalist is doing his measurement at room temperature or above. Then how I compare my calculations with the experimental,.

Re: [Wien] Regarding mBJ plus U

ers >> Betreff: Re: [Wien] Regarding mBJ plus U >> >> Repeating myself, please run the command I sent. All anyone can do with >> the information you have provided to date is guess, probably wrong. >> >> On Tue, Mar 8, 2016 at 10:37 AM, sikander Azam &

Re: [Wien] Regarding mBJ plus U

Betreff: Re: [Wien] Regarding mBJ plus U >> >> Repeating myself, please run the command I sent. All anyone can do with >> the information you have provided to date is guess, probably wrong. >> >> On Tue, Mar 8, 2016 at 10:37 AM, sikander Azam < >> sikander.phy

Re: [Wien] Regarding mBJ plus U

hatever name you used). > > tail -n 10 *.scf $1 | grep -e :ADIST -e :DIR -e :MV -e GREED -e :FRMS > -e :ENE -e :CHARG -e PRATT \ > -e :DIS -e "MIXING SC" -e ":RANK" -e PLANE | \ > grep -v -e "with 1.0" -e scheme -e CONTRIBUTION | \ > tail -n 50 &g

Re: [Wien] Regarding mBJ plus U

> tail -n 10 *.scf $1 | grep -e :ADIST -e :DIR -e :MV -e GREED -e :FRMS > -e :ENE -e :CHARG -e PRATT \ > -e :DIS -e "MIXING SC" -e ":RANK" -e PLANE | \ > grep -v -e "with 1.0" -e scheme -e CONTRIBUTION | \ > tail -n 50 > > > On Tue, Mar 8, 2

Re: [Wien] Regarding mBJ plus U

t; http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06119.html > [2] > http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09879.html > [3] > http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02833.html > > On 3/8/2016 3:51 AM,

[Wien] Regarding mBJ plus U

Dear all I am doing calculations using mBJ plus U, but when the calculations complete, I get that energy is not converged. But when I check the SCF file I get a constant value of 0.52341000 for energy convergence and 0.34568 values for charge convergence. So I don't understand on the logic.

[Wien] Need you help

Dear All In my scf calculations I got the following problem *Error in LAPW2* * 'FERMI' - EFERMI OUT OF ENERGY RANGE* * 'FERMI' - STOP IN EFI* * 'FERMI' - ENERGY OF LOWER BOUND : 0.76446 * * 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 229.28633 * * 'FERMI' - ENERGY OF

[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 help

ou could use the > equation given in the "How can I calculate the conductivity" in the "1.3 > Frequently Asked Question" section of the BoltzTraP UserGuide to estimate > what the tau might be, which is > > tau = rho_experimental/(rho/tau)_calculated > > >

Re: [Wien] need help

Resp. Karel Vyborny Thanks sir for the reply, Regards Sikander On Thu, Jan 21, 2016 at 2:16 AM, sikander Azam <sikander.physi...@gmail.com> wrote: > Resp. Gavin Abo > Thanks sir for the reply, I got the point. > Regards > Sikander > > On Thu, Jan 21, 2016 a

[Wien] need help

Dear All How i can obtain the value of tau from my calculated electronic conductivity and from the experimental electronic conductivity. Regards Azam ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] need your help

at 10:58 AM, sikander Azam <sikander.physi...@gmail.com > wrote: > Dear Sir Gavin Abo > Thanks sir for your help. > Regards > Sikander > > On Sun, Oct 25, 2015 at 6:55 PM, Gavin Abo <gs...@crimson.ua.edu> wrote: > >> Search the mailing list archiv

[Wien] Need help to resolve the QTL-B.GT.15., Ghostbands problem

Dear All Please help me that how to solve the following problem Error in LAPW2 'l2main' - QTL-B.GT.15., Ghostbands, check scf files Regards Sikander ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] Need help to resolve the QTL-B.GT.15., Ghostbands problem

t/msg06270.html > > On 10/26/2015 9:19 AM, sikander Azam wrote: > >> Dear All >> Please help me that how to solve the following problem >> Error in LAPW2 >> 'l2main' - QTL-B.GT.15., Ghostbands, check scf files >> Regards >> Sikander >&g

[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

00, 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 > ]. > > > On 10/25/2015 11:34 AM, sikander Azam wrote: > > Dear All > Please help me in fixing the followin

Re: [Wien] Need your help

ive.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 wrote: > >> Dear All >> I a

[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

Re: [Wien] case.intrans file

Dear Sadek For the intrans file you have to use your scf file, from where you have to take the Fermi energy as well as number of electrons. rgards sikander On Fri, Oct 16, 2015 at 7:42 AM, wrote: > Dear All, > I want to use the BoltzTrap to calculate the transport

[Wien] Regarding bandstructure

Resp. all I am facing one problem in calculating the band structure. I am using the wien2k code for my calculations, so when i calculated the band-structure it shows the direct band gap nature but the previously calculation where they use the Quantum-ESPRESSO code shows indirect band gap nature. I

[Wien] Need help please

Dear User I am confused, that in the LAPW method the potential is spherically symmetric potential in the Muffin-tin region while in the FPLAPW method the potential is not spherically symmetric? please explain it. Regards Sikander ___ Wien mailing list

[Wien] Need your attention please

Resp. All I am a bit confused with some logic, please clear me on the following questions 1. what are the strengths and weaknesses of the DFT in contrast to the more traditional wave function approach 2. What are the properties of this “gas” I mean the “homogeneous electron gas” which

[Wien] Regarding spin orbit coupling calculations (SOC)

Dear All I have one query regarding the spin orbit coupling calculations. Ca n I did the SO-calculations with out apply U and spin polarization. If yes, then please help me that, how to calculate the density of states. I means the commands for calculating the density of states. Regards Azam

[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:

[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

[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

vic...@fluor.quimica.uniovi.es> wrote: > 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 th

Re: [Wien] Need your help

has thought Albert Szent-Gyorgi On Aug 13, 2015 06:36, sikander Azam sikander.physi...@gmail.com wrote: 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

[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

[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

and the following pages. Regards Xavier sikander Azam sikander.physi...@gmail.com a écrit : 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

Re: [Wien] Segmentation fault in Supercell Calculation

Dear sir, Mostly I also get the same problem, what I do, leave the struct . file and again do the initialization and then it's run well. Regards On 28 Jul 2015 21:25, Lan, Wangwei wl...@my.fsu.edu wrote: Dear Professor Marks: I've check everything you have mentioned, they are all fine,

Re: [Wien] (no subject)

and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden Von: wien-boun...@zeus.theochem.tuwien.ac.at [ wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von sikander

[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'

[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

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 the Fermi surface, I am facing the following problem, please help me. Error in lapw2 'FERMI -# of k-points in up and down

[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