Re: [Wien] showing rhombohedral in hexagonal symmetry

use Cryscon software. best wishes From: GHOSH Suddhasattwa ssgh...@igcar.gov.in To: 'A Mailing list for WIEN2k users' wien@zeus.theochem.tuwien.ac.at Sent: Thursday, 6 February 2014 11:59 AM Subject: Re: [Wien] showing rhombohedral in hexagonal symmetry

[Wien] basic question

Dear all wien users and Peter Blaha sir,                          Is there any file where we can get detail informations about bond length, bond angels  etc. of any system after running a simple scf   ( instead of opening the structure file in Xcrysden) ? Warm regards Dr Swati Chaudhury Visiting

Re: [Wien] basic question

be printed and including possible torsion angles So I think, a tool like xcrysden (or VESTA, which also runs under MS-Windofs) is the proper tool, as it lets you select the angle you are interested in. On 10/29/2013 08:38 AM, swati chaudhury wrote: Dear all wien users and Peter Blaha

[Wien] Xcrysden

Dear Anton Kokalj sir,                    Is there any demo version of XCrysden available? Is it possible to install in windows 7 or windows 8 system?  If yes, then how to do, please guide me. Warm regards Dr Swati Chaudhury Visiting Scientist ICRISAT

Re: [Wien] AFM

hi,   case.struct_supergroup is not a problem. If you specify symmetry operation, automatically programme will run. best wishes Swati Chaudhury From: Gavin Abo gs...@crimson.ua.edu To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Sent

[Wien] REG: Fermi fermi velocity

hi swetarekha, may I know who is your guide? I am also wien user from hyderabad. I will be thankful if you kindly inform me about your dept and guide. regards swati From: Swetarekha Ram swetarekha...@gmail.com To: wien at zeus.theochem.tuwien.ac.at Sent: Tuesday, 21 February 2012 11:26 AM

[Wien] How to find lattice constant?

Hi, what is lattice type of your system? Is it hexagonal? From optimum vol you can easily get lattice const by using formula, which are available in any standard solid state chemistry text book. best wishes. swati --- On Mon, 13/9/10, puday at iitk.ac.in puday at iitk.ac.in wrote: From:

[Wien] Interstitial N-N pair in GaP supercell

Hello, first of all I think you can't replace one atom by a pair of atoms. Set 5% less RMT for all types of atoms instead of reduction of RMT of N only and run mini. best wishes. swati --- On Sun, 4/7/10, Kakhaber Jandieri Kakhaber.Jandieri at physik.uni-marburg.de wrote: From: Kakhaber

[Wien] Supercells with Different Charges of the Cation

Hello In all Wien calculations, atoms are treated as elctronically neutral. So no problem in?dealing with?variable charge. best wishes. swati --- On Fri, 14/5/10, Ghosh SUDDHASATTWA ssghosh at igcar.gov.in wrote: From: Ghosh SUDDHASATTWA ssgh...@igcar.gov.in Subject: [Wien] Supercells with

[Wien] About mini_lapw

Hello, ?? If in regular scf force is less than 5, no need to run mini. If it is not, then run. From case_struct_lastmini, you will get optimized positions. See change in diff in position bet starting and last one may it it after 3rd or 4th place of decimal. best wishes. swati --- On Sat,

[Wien] struct file of Fe

Subject: struct file of Fe To: swati chaudhury swati at rcais.res.in Date: Wednesday, 21 April, 2010, 10:27 AM Dear Swati Madam, ?? ? ? ? ? ? ? ? ? ? ? ? ? ?Can you please send me the Fe struct file by which you have performed volume optimization. I am still not able to performe the ?volume

[Wien] Fe and Ni volume optimization

for the 2nd structure onwards. I think it may not able to extrapolate the charge density properly from the earlier calculation by clmextrapol_lapw or what is exactly happening I don't know! 2010/4/20 swati chaudhury swati at rcais.res.in Hi Shamik, ??? You have to add dstart

[Wien] Fe and Ni volume optimization

scf before the volume optimization and it has worked well. regards, Shamik Chakrabarti 2010/4/20 swati chaudhury swati at rcais.res.in Hi Shamik, ??? You?can try?volume optimization at 0% in spin-polarised case as a case study. Then see what will happen any error or not.?If not,?put +2% and -2

[Wien] [Wien2k Users] Supercell Construction

Hello, 1.Without structure file you can't create any supercell from w2web or shell script 2. No, initialization is must before running any scf calculation though stucture file is adopted from phonon. swati chaudhury --- On Sat, 13/2/10, Ghosh SUDDHASATTWA ssghosh at igcar.gov.in wrote: From

[Wien] simple question about scf convergence of hematite supercell

. Fe is magnetic, so you are trying to run a spin-polarized system without spin which is incorrect physics. 5) Think about whether it is reasonable to run Fe2O3 using simple GGA, or if this will give incorrect physics. On Mon, Jun 16, 2008 at 6:19 AM, swati chaudhury wrote: Dear all Wien users, I

[Wien] simple question about scf convergence of hematite supercell

Dear all Wien users, I am having problems with convergence of supercell of hematite (Fe2O3, non-magnetic). I have tried by changing so many parameters like mixing factor (PRATT/BROYD/MSEC with 0.05,0.01,0.10,0.40), global E-parameter (0.35,0.30), K-points (1,8) etc. So I

[Wien] Segmentation fault in LAPW1

Hi, Error is due to compilation problem. It is better to you to use ifort 10 and mkl 9 combination. Wish you best of luck. Regards. swati Dimitris Kechrakos dkehrakos at ims.demokritos.gr wrote: Dear all, I have installed Wien2K_8.2 on an Intel(R) Core(TM)2 Quad Q6600 @ 2.40GHz, 4GB

[Wien] scf convergence problem of hematite slab

Dear all Wien users, I am in very common scf convergence problem with nonmagnetic hematite slab. Details of inputs are given below: 13 GGA, Cut-off = -9.0RmtKmax = 5.50, Global E-parameter = 0.30 Emin = -9.0, Emax = 2.5Mixing factor = 0.40 Gmax =14.0, K-points = 1 (2 2

[Wien] DOS problem of AFM hematite

Dear all Wien users, I dont know what will the comment x lapw2 -qtl in case of AFM system in DOS plotting? I have done several combination by using -up/dn, clmcopy etc. But it does not help me any more.The system (hematite) have inversion of symmetry.So no possibility of complex

[Wien] vol opt problem of spin-pol hematite

Dear Wien users, I want to do volume optimization calculation of of spin-polarized hematite. But volume is not optimized even at ?-12%?. By using optimum inputs as I used in non-magnetic hematite calculation c/a of spin-pol case is completed smoothly at ?1.5%? but failed in

[Wien] mini problem in Al2O3 slab

Dear Wien users, I have noticed a strange problem in mini of Al2O3 supercell with vacuum slab i.e., a warning message 'S.Y. was ?1.464076592987644E-005' after completion of 17 new structures and their calculations. I can?t understand what is S.Y basically. Please

[Wien] lapw0 error in vol-opt of spin-polarised hematite

once you have added -traceback On Jan 24, 2008 2:12 AM, swati chaudhury wrote: Hi Peter and all Wien users, Thanks for your help and sorry for late response. Will you help once more please? I want to calculate spin-polarised hematite. Its normal scf is o.k. But problem is in volume

[Wien] vol-opt problem of spin-pol hematite

and I have performed ulimit stack size unlimited. Thanks in advance. Regards. Swati swati chaudhury swati at rcais.res.in wrote:Dear all Wien users, I have noticed some strange observations with Al2O3 supercell in Wien. I am little bit confused

[Wien] lapw0 error in vol-opt of spin-polarised hematite

Hi Peter and all Wien users, Thanks for your help and sorry for late response. Will you help once more please? I want to calculate spin-polarised hematite. Its normal scf is o.k. But problem is in volume optimization. I have edited optimization. job script- by changing run_lapw to