[Wien] case.epsilon from imposed case.joint with kram routine

Dear Wien2k Users, as indicated in the UG, to calculate case.epsilon we must have case.joint, case.inkram and kram.def files. Now if I replace the case.joint (containing Im epsilon) by another file ( containing k values ) respecting the original file. I am able in principle, to c

[Wien] case.epsilon from imposed case.joint with kram routine

t;. You should check the formatting of the other lines in the file as well. If your know Fortran code, you can also search and look at the "read(10" lines in SRC_kram/kram.f. On 3/6/2013 8:53 AM, abdel Mar.. wrote:

[Wien] case.epsilon from imposed case.joint with kram routine

thank you again Gavin, i resolved the problem as the following : -create a case.joint by a normal x joint -modification of case.joint with wanted values ( energies and k values ) -execute a small program fortran to formate modified case.joint respecting kram.f read format (f13.5,9(1x,e18.8

[Wien] validity and use of Kramer Kronig transformation

Dear Wien2k users, My question is about the validity of KK trasformation, My goal is to use the program x kram to calculate refractive index n from extinction coefficient k. I tested it but I can not find the same result. 1.first I calculate k and n with the "normal" calculation. # # L

[Wien] stop error: tthe required input file case.in2 for the next step could not be found

Dear Wien2k users I tried to do calculations with on-site B3PW91 functional for 4f oxide this is my case.ineece, for both f and d orbitals on the same atom -9.0 1 emin Natom 1 1 3 iatom nlorb LORB 1 1 2 iatom nlorb LORB Hybr hybr / BCC fashion 0.20 Amount of exact exchange Error in Vorb stop

[Wien] question about optical transitions in the solid

Dear Wien2k users i have a question about selection rule, in optical transitions a selection rule, or transition rule, formally constrains the possible transitions of a system from one state to another delta l= +- 1. it's OK only for transitions in the same atom or in all the solid? so if i

[Wien] Error While calculating QTL

Dear Wien2k users I already made ​​this calculation with the previous versions of WIEN2k without problem, now with the new machine and the latest Wien2k version. I have this error only when i calculate QTL x lapw2 -qtl -up -p running LAPW2 in parallel mode calculating QTL's from parallel vect

[Wien] crystal structure of imogolite

Dear Wien2k users, I would like to make calculations for imogolite nanotubes, the crystal structure is given in cylindrical coordinates. is there a way for calculations for such structures with WIEN2k ? Regards PS: crystallographic structure http://www.nature.com/nature-physci/journal/v240/n

[Wien] Empty case.outputd

Dear Wien 2k users i'm doing calculation for Al2SiO7H4 structure, with 120 indep. atomic positions (336 in all the cell) space group P2/3 (monoclinic beta = 76), with automatically Generated RMT RMT(Si )= 1.42 RMT(O) = 0.88 RMT(H)= 0.48 RMT(Al) = 1.39 Rkmax = 3 Gmax = 20 1k point initialis

[Wien] large system calculation

Dear Wien2k users, i never worked on a large system (~ 350 Atoms), I appeal to your experience to give me some recommnadations to save calculations time, the aim is to simulate the optical properties...: method (LAPW / APW ...), Rkmax, Gmax, k points , diagonalization...? thank you Rega

[Wien] temperature influence on EFGs calculations

Dear Wien2k users is there a way to include the temperature effetc in the calculation of the Mossbauer parameters ( EFGs, RTO). may be with in case.in2?: with switching to TEMP with a fixed value? TEMP (GAUSS, ROOT, TEMP, TETRA, ALL eval) Best regards A

Re: [Wien] temperature influence on EFGs calculations

ffect on these properties is simply to consider different atomic structures refined for different temperatures (volume expansion...). Best Regards Xavier Le 7/17/2013 9:44 AM, abdel Mar.. a écrit :

[Wien] User Guide Wien2k 13.1

Dear Wien2k users could someone send me the user guide 2013 plz Regards A ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST

[Wien] gap with hybrid functional

dear Wien2k community, i'm interested on the calculation of gap for 4f materials with hybrid functional. (1) with onsite B3PW91 (2) with full hybrid B3PW91 for (1) the value with grep GAP case.scf in agreement with difference betwwen (the top) VB and (the bottom) of CB in Total DOS plot,

[Wien] lapw0 cpu time

Dear Wien2k Communoty, i 'm doing calculation for large nanowire structure ( ~ 350 atoms) cpu time calculation for lapw0 is 4 * less fast than lapw1? there is a mean to reduce it ? 1:compute-1 1:compute-1 1:compute-1 1:compute-1 1:compute-1 1:compute-1 1:compute-1 1:compute-1 granularity:1 e

[Wien] lapw0 cpu time

Dear Wien2k Communoty, i 'm doing calculation for large nanowire structure ( ~ 350 atoms) cpu time calculation for lapw0 is 4 * less fast than lapw1? there is a mean to reduce it ? may be with appropriate .machines (how) because there is no parallelisation for lapw0? i use 2 k points a

[Wien] Slab calculation : surface energy

Dear Wien2k users, I am interested on the calculations for surfaces properties with the slab method (surface energies, adsorption ) is there a detailed document to better understand how to deal with this technique (as for TiC in the UG). Regards

Re: [Wien] Error while using Hybrid functional

what are you using is : Onsiteexact-exchange as mentionned in the UG : Onsiteexact-exchange will NOT improve gaps in sp-semiconductors. page 48 you MUST use Unscreened and screened hybrid functionals 4.5.8 page 49 in the UG Regards abdel Date: Thu, 4 Apr 2013 12:16:52 +0530 From: dashora..