[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 me

[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 t

Re: [Wien] Why structural relaxation?

changes have a > large effect, for example; > > Po is cubic, well, Bi is almost cubic, with a very low DOS at Ef, but if > you calculate the cubic structure DOS increases substantially at Ef > > Pablo > -- > *De:* wien-boun...@ze

[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

ng: 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 error >> WARNING:

[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] Regarding extension in XAS energy window

l-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01264.html > for > more info. > > Regards, > Eamon > > On Tue, 24 May 2016 at 09:45 sikander Azam > wrote: > >> Dear Petr Blaha/All >> I am familiar with the XAS calculation and can plot only up to 20 eV. Now

[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: http://www.mail-archi

Re: [Wien] Regarding XAS calculations in WIEN2K

Resp sir Thanks for the reply. Regards Azam On 10 Jun 2016 04:10, "Peter Blaha" 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: > >> Dear All >> In XAS

[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: http://

[Wien] Need your help

Dear All In unit cell I have 10 atoms but I want to do the minimization for two atoms, so please guide me how can I do. Regards Sikander ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH t

[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 l

Re: [Wien] Regarding no bands in bandstructures

Resp. Peter Blaha yes sir, all these run with out XXX Stop and a "timing" line. Regards Sikander On Fri, Jul 22, 2016 at 12:33 AM, Peter Blaha wrote: > First: Did all these steps run without an error. It should just say > XXX Stop and a "timing" line. > > Am 17.0

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 structure which is AFM1 for

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

Resp. Sir. I hope so. Regards Sikander On 10 Nov 2016 13:49, "Abderrahmane Reggad" wrote: > Dear Azam > > Do you think that the adding of SO coupling will reduce the value of the > found gap (1.3 ev ) to the exeperimental value of 0.1 eV. > > Best regards > > -- > Mr: A.Reggad > Laboratoire de G

[Wien] Need Your help

Dear UserWill some body help me that how to calculate the joint density of states.waiting for your kind reply.with best regardssikander___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH th

[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@zeu

Re: [Wien] Need your help please

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 d

[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 ta

[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 fie

[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] lattice parameters not consistent with the space group

Dear wien users Usually when I am doing calculations for the rhombohedral structure I am getting "lattice parameters not consistent with the space group" this problem. Please help me regarding this. I will be highly obliged. Thanks in advance. With best regards sikander

[Wien] (no subject)

Dear Wien2K user I am facing the following problem in the initialization please help me. Thanks in advance regards sikander -6.0 LSTART ENDS 0.043u 0.014s 0:05.41 0.9% 0+0k 0+120io 0pf+0w ERROR !!! nstop, iter, tets, test 362 1 9.99974752427E-007 nstop, iter, tets, test 362 1 9.

Re: [Wien] (no subject)

em.tuwien.ac.at [ > wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von sikander Azam [ > sikander.physi...@gmail.com] > Gesendet: Montag, 20. Juli 2015 10:46 > An: Wien@zeus.theochem.tuwien.ac.at > Betreff: [Wien] (no subject) > > Dear Wien2K user > I am facing the follow

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" wrote: > Dear Professor Marks: > > > I've check everything you have mentioned, they are all fine, > nevertheless

[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 http://

Re: [Wien] need your help

> > In particular p43 and the following pages. > Regards > Xavier > > > sikander Azam 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

[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

o think what nobody > else has thought" > Albert Szent-Gyorgi > On Aug 13, 2015 06:36, "sikander Azam" > 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 th

[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 http:/

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

[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@zeus.theochem.tuw

[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 E-c

[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 http://zeus.theochem.tuwi

[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: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.

[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 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] 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 Wie

[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

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 coefficient for > some compound

[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 http://zeus.theochem.tuwien.ac.at/mai

Re: [Wien] Need your help

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 wrote: > >> Dear All >> I am doing calculatio

[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 energ

Re: [Wien] need your help

dicates 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 following error > ** Error in Parall

Re: [Wien] need your help

***** please help me in this regard. Regards SIkander On Sun, Oct 25, 2015 at 10:58 AM, sikander Azam wrote: > 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 mailin

[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 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/

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

Resp sir Gavin abo Thanks a lot sir. Regards Sikander On 26 Oct 2015 17:01, "Gavin Abo" wrote: > See: > > http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09303.html > http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06270.html > > On

[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 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/

Re: [Wien] need help

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 > > > On 1/21/2016 1:10 AM, sikand

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 wrote: > Resp. Gavin Abo > Thanks sir for the reply, I got the point. > Regards > Sikander > > On Thu, Jan 21, 2016 at 1:02 AM, Gavin Abo wrote: > >> If you

[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: http://w

[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 U

[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. ple

Re: [Wien] Regarding mBJ plus U

ve.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, sikander Azam wrote: > >> >>

Re: [Wien] Regarding mBJ plus U

$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, 2016 at 8:17 AM, sikander Az

Re: [Wien] Regarding mBJ plus U

t; > 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,

Re: [Wien] Regarding mBJ plus U

gt; Von: wien-boun...@zeus.theochem.tuwien.ac.at [ >> wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Laurence Marks [ >> l-ma...@northwestern.edu] >> Gesendet: Dienstag, 8. März 2016 18:20 >> An: A Mailing list for WIEN2k users >> Betreff: Re: [Wien] Regarding mBJ p

Re: [Wien] Regarding mBJ plus U

>> Von: wien-boun...@zeus.theochem.tuwien.ac.at [ >> wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Laurence Marks [ >> l-ma...@northwestern.edu] >> Gesendet: Dienstag, 8. März 2016 18:20 >> An: A Mailing list for WIEN2k users >> Betreff: Re: [Wien]

[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,. Regard

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 t

Re: [Wien] Comparison between wien2k calculated and experimental

, 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 at absolute >&g

[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 :WA

[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

Re: [Wien] Need your help

ics, 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, sikander Azam wrote: > >

[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 maili

[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 SE

Re: [Wien] Regarding WIEN2K

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, sikander Azam wrote: > >> Dear sir P

Re: [Wien] Regarding WIEN2K

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 it has a mailing list > w