Re: [Wien] Error in SO

Did you run "initso_lapw" following the instruction given by the users-guide before you started your calculations? ? 2014/4/9 14:14, ??? ??: Dear WIEN2k, I did the SO in my calculation, but there is an error : Calculating CoS2 in /home/llh1/WIEN2k/CoS2 on localhost.localdomain with PID

Re: [Wien] U correction in Heusler alloys

Hi, If you want to apply U only for the first atom, then indmc and inorb should be as follows inorb: 1 2 0 nmod, natorb, ipr PRATT 1.0BROYD/PRATT, mixing 1 1 2 iatom nlorb, lorb 1 nsic 0..AF

Re: [Wien] DOS with GGA+U and SO

Hi Lukasz, I think the problem with your calculation is due to what was suggested by Gerhard: you included the contribution of U twice. You can get some hints from the flow of SCF: Tue Jul 30 09:45:52 CEST 2013> (x) lapw1 -up -p Tue Jul 30 09:45:54 CEST 2013> (x) lapw1 -dn -p Tue Jul 30 09:45:5

Re: [Wien] Error in nn and CORE electrons leak out

Field Laboratory Condensed Matter Science Chemical & Biomedical Engineering FAMU-FSU College of Engineering Florida State University s...@magnet.fsu.edu - Original Message - From: "Hong Jiang" To: "A Mailing list for WIEN2k users" Sent: Monday, July 22, 2013 12:09:52 AM

Re: [Wien] Error in nn and CORE electrons leak out

Hi, It is very likely that your struct file is problematic. How did you get your struct file? If you have the structure in the cif format, try to use cif2struct. Hong 于 2013/7/22 10:33, Jifeng Sun 写道: Dear Wien2K users, I am fairly new to Wien2k and recently I was trying to set up a calcula

Re: [Wien] error

This happens often when you run "run_lapw" from a directory in which you ran init_lapw for a spin-polarized case. ? 2013/7/22 9:28, ali betaouaf ??: I have this error ! error in LAPW1 'INILPW' - can't open unit: 18 'INILPW' -filename: essai.vsp 'INILPW' - status:

Re: [Wien] Confusion in Selecting proper value of Hubbard potential.

Hi, The Hubbard U correction in LDA/GGA+U is to correct the failure of LDA/GGA to describe localized d- or f-states. Therefore LDA/GGA+U is able to give an accurate band gap only if the band gap of your system happens to be of d-d or f-f character, which, however, not the case for most system

Re: [Wien] Choice of Coulomb Energy

Dear Uday, For the 4f orbitals of lanthanide ions, the value of U in the range of 5 - 7 eV should be quite reasonable. In particular, for Ce, I did some constrained DFT calculations in WIEN2k some time ago, and I got Ueff = U-J ~ 6.2 eV. But this value can not be taken too serious since it dep

[Wien] energy in SCF NOT CONVERGED!

Hi there, If your system is metallic, you could try to use a finite electronic temperature to accelerate the SCF convergence. For that you can modify the third line of case.in2, and set efmod to TEMP and set eval to, say, 0.002. I hope it helps. Hong ? 2012-11-01 5:10, Jose Alfredo Camarg

[Wien] symmetry error: negative position in rstruc

without any errors. Hong On 04/05/2012 02:25 PM, Peter Blaha wrote: > Put "H" instead of "P" into your case.struct > > Am 05.04.2012 03:32, schrieb Hong Jiang: >> Dear Prof. Blaha and wien2k users, >> Recently when I try to do a calculation using a str

[Wien] symmetry error: negative position in rstruc

Dear Prof. Blaha and wien2k users, Recently when I try to do a calculation using a structure generated by a home-made script, I found something very strange. The structure is a slab located in the center (around z=0.5), but sgroup will generate a new structure in which the slab is now located at

[Wien] the value of the band gap

Hi there, The master output file, case.scf, does have the band gap for insulating system in each SCF cycle, so the last one you get by, for example, grep ':GAP' case.scf is the band gap you will need. But be careful that if the k-mesh used in SCF does not contain the k-vector(s) at which a

[Wien] Ghost bands - Cubic HfO2&In-Reply-To=<4a88e1b5.9070...@fhi-berlin.mpg.de>

Hi there, Maybe you can send me your struct file and I can have a try. -Hong On 08/20/2009 09:37 AM, Matthew Field wrote: > Hi there, > > Thanks heaps for your replies . Unfortunately it hasn't helped me, so I am > thinking that there is the possibility that I am doing something > fundamenta

[Wien] Ghost bands - Cubic HfO2

Some time ago I did some calculations for cubic HfO2, but did not find any serious problems. In the beginning there was a Ghost-band warning, but the QTL-B value is not as high as that. I got rid of the warning by reducing the RMT value a little bit. So it might be related to the RMT value. In

[Wien] spin orbital error

You need to replace NX and NX1 by the actual number of atoms to which relativistic local orbital basis functions ( p_{1/2} ) are added and their indexes. If your system don't have very heavy elements (e.g. 5f elements), you can just replace NX by 0 and neglect the line with NX1, On 08/08/2009

[Wien] a question about lcore

Dear Prof. Blaha and wien2k users, I am trying to understand how core states are treated in "lcore". According to Prof. D. Singh's LAPW book, core states in LAPW are often treated in such a way so that the contributions of core tails outside the MT sphere are also approximated accounted for by a

[Wien] breaking time reversal symmetry without including Spin-orbit coupling?

Dear Prof. Blaha and Wien2k users, This is maybe a silly question: Is it possible to do spin-polarized LDA+U calculations without including spin orbit coupling? What I want to do is to do LDA+U calculations without using any symmetry. I generated the struct file without any geometry symmetry, and

[Wien] Problems with lapw1

Hi Luiz, I guess a simple solution for this is to add the following -Bstatic -static to LDFLAGS when you set up the compilation options use siteconfig_lapw. This will ensure that statically linked executables are generated. Hong Luiz Cl?udio Carvalho wrote: > Dear all, > > I am with a

[Wien] questions about electron density plot

, which, I think, is due to the fact that core electron density in atoms and in solids are different. Am I correct? Maybe I have made some stupid mistakes? Thank you very much! Best regards, Hong -- - Dr Hong Jiang

[Wien] incorrect DOS

Hi Manish, I think there is no problem with your DOS of HfO2. The band near -10 eV should be the band corresponding to f-states. Most of published data about HfO2 are obtained from pseudo-potential calculations in which fully filled f-states are treated as core states. I think this is actually

[Wien] anatase

Hi, You can easily find answers to the questions of this kind by searching the internet carefully. For your question in particular, http://cst-www.nrl.navy.mil/lattice/struk/c5.html zhchwsd at 163.com wrote: > > Dear, > > What is he atomic positions in anatase TiO2 ? Thanks! > > > >

[Wien] symmetry in case. struct file

uot; and > try to run "x nn", it says error. What's maybe the reason for this if > the case.struct file is ok? Dumb question: we only need case.struct > and case.inst to start a calculation, right? > > Peter > > - Original Message - > From: Hong Ji

[Wien] symmetry in case. struct file

p://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- ----- Dr Hong Jiang Theory Department + Phone: ++49-30-8413 4833 Fritz-Haber-Institut der MPG+ Fax: ++49-30-8413 4701 Faradayweg 4-6 + E-mail: jiang at fhi-Berlin.mp