[Wien] request

Dear users   I run the scf for spin polarize calculation of Nd3Si1.25Se7 using GGA+U.  I used the command runsp_lapw -p -ec 0.1 -orb and converged the energy. The calculations are completed but Nd3Si1.25Se7.energyup and  Nd3Si1.25Se7.energydn are empty.  Please help me what is the

Re: [Wien] showing rhombohedral in hexagonal symmetry

I want to make a struct file for a rhombohedral compound but with hexagonal symmetry. How can i do that? the positions in rhomboherdral are (0 0 0) (2/9 2/9 2/9) (7/9 7/9 7/9) with 166-R3m the equivalent positions by using rhom2hex are (0 0 0) (0 0 0.22) (0 0 0.77) with H space group, with this

Re: [Wien] request

Hi, For a parallel calculation (-p), the orbitals energies are printed in case.energyup_1, case.energyup_2, etc. (the same for dn). On Thu, 6 Feb 2014, Saleem Ayaz wrote: Dear users   I run the scf for spin polarize calculation of Nd3Si1.25Se7 using GGA+U.  I used the command runsp_lapw -p

Re: [Wien] mBJ calculation stops after 2 cycles

I forgot to mention that I tried twice the calculation and I got the same result. So, it does not seem to be an accidental failure. Second, I checked the lcore.def file: all the files mentioned in there exist and are not empty. It contains the following: 5,'MS.inc', 'old',

Re: [Wien] request

Dear Sir  I calculated the density of state in parallel mode by giving the command x lapw2c -p -qtl -up and it give this error. Why the calculation show problem in  Nd3Si1.25Se7.energyup thoup I used -p forrtl: severe (24): end-of-file during read, unit 30, file

Re: [Wien] mBJ calculation stops after 2 cycles

Hi, are you sure that the executable wien2k_13/lcore is present? F On Thu, 6 Feb 2014, Pascal BOULET wrote: I forgot to mention that I tried twice the calculation and I got the same result. So, it does not seem to be an accidental failure. Second, I checked the lcore.def file: all the

Re: [Wien] mBJ calculation stops after 2 cycles

Hi, Yes, I have just checked this out. Pascal From: t...@theochem.tuwien.ac.at Sent: Thu Feb 06 10:48:13 CET 2014 To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] mBJ calculation stops after 2 cycles Hi,

[Wien] Please help me

Dear All Please some one help me that can i do calculation using GW method in Wien2k. If yes then how please help me. with best regards Kalsoom___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

Re: [Wien] Not able to stop charge leakage. Tried Reduced RMT/seperation energy

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 Please try to give -7.0, if this again leak out then give -8.0 and go up to -9.8

Re: [Wien] mBJ calculation stops after 2 cycles

On 06.02.2014 13:36, Pascal BOULET wrote: I forgot to mention that I tried twice the calculation and I got the same result. So, it does not seem to be an accidental failure. 1) If repeats, make in terminal: x lcore and see the results. ??? -rw-r--r-- 1 paboulet pmc6881 2.4K 2014-02-05

Re: [Wien] Please help me

There is no GW module officially included in WIEN2k, but a separate GW code being developed by Mr. Hong Jiang: http://www.chem.pku.edu.cn/jianghgroup/codes/fhi-gap.html Be aware that GW calculations require important computational ressources. F. Tran On Thu, 6 Feb 2014, kalsoom Khan wrote:

Re: [Wien] w2web interface not launching from web browser

[ahuja@localhost ~]$ w2web = Your terminal shows localhost not localhost.localdomain. Have you tried localhost for the w2web setup? On 2/6/2014 2:58 AM, Ushma Ahuja wrote: Dear Wien2k users, I have installed Wien2k_13 in an intel core I7 machine with Red hat Linux 5.5 I did the site

[Wien] showing rhombohedral to hexagonal symmetry

Dear Prof. StefaanCottenier, Thanks for your nice guide ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

[Wien] Bi2Se3 atomic positions in wien2k structure file.

Dear Users, This is strange but what else I can do except reporting it. I am unable to download the attachment from the fallowing email which is in the archive (probably never attached). http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08497.html Kindly suggest me how can I make

Re: [Wien] Bi2Se3 atomic positions in wien2k structure file.

Crystallography.nethttp://Crystallography.net appears to have the structure you want: http://www.crystallography.net/9011965.html Simply download the .CIF file and use 'cif2struct'. Regards, -- Eamon McDermott, M.Sc. Institute of Materials Chemistry, TU Wien

Re: [Wien] Bi2Se3 atomic positions in wien2k structure file.

Dear Sir, Thank you so much for your input. Sir, if possible kindly teach me how to extract position from the fallowing wycoff position. Please help because it will be a general skill that will add to my knowledge. http://cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=166grha=hexagonal

[Wien] dstart error- wien2k 2013

Hello, Im working on ternary compound with spinel symmetry using *wien2k 2009* and every thing is gone well. But when I tried to repeat the same calculation with *wien2k 2013*, there is an error just after xdstart ! the error is ROTDEF : no sym operation found ( it is for two atoms) , knowing

Re: [Wien] Bi2Se3 atomic positions in wien2k structure file.

I suggest that you do a Google Search e.g. https://www.google.com/search?q=wycoff+positionsoq=wycoff+positionsaqs=chrome..69i57.4946j0sourceid=chromeie=UTF-8#q=wyckoff+positionsspell=1 On Thu, Feb 6, 2014 at 9:30 AM, Naseem Hassan rahesk...@gmail.com wrote: Dear Sir, Thank you so much for

Re: [Wien] Bi2Se3 atomic positions in wien2k structure file.

Dear Professor Marks, Surely you are advising me right. The similar question was asked by another student but was not entertained on the mailing list. For example to generate ZnAl2O4 structure. We just select 3 atoms in Strucgen and give positions Zn (0.125,0.125,0.125), Al (0.5,0.5,0.5) and

Re: [Wien] request

Most likely the problem is that you don't have a valid .processes file in your directory. Without that, wien2k neglects the -p switch ... Am 06.02.2014 10:36, schrieb Saleem Ayaz: Dear Sir I calculated the density of state in parallel mode by giving the command x lapw2c -p -qtl -up and it give

[Wien] Bi2Se3 atomic positions in wien2k structure file.

There is an entire branch of science called Crystallography. Please do not expect us to give the equivalent of a crystallography 101 lecture in a newsgroup. In (too) short, atomic positions as well as spacegroup assigments are determined experimentally, typically by X-ray diffraction. And

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

Re: [Wien] Bi2Se3 atomic positions in wien2k structure file.

Thank you Sir, Kroeker. for your illustration. I really appreciate you kind response. Thank you once again. Best Wishes Naseem On Fri, Feb 7, 2014 at 1:48 AM, Martin Kroeker mar...@ruby.chemie.uni-freiburg.de wrote: There is an entire branch of science called Crystallography. Please do not