[Wien] (no subject)

Hello user’s wien2k I want study the structure of Cu2SnS3 but in this structure Cu and Sn are in the same position so it might be possible to do the calculation instead with a supercell can any one tell me How creating the supercell for partial occupancies thank you in advance

[Wien] (no subject)

Hello ; I have a calculation with mbj potential of II– (VI)2 dichalcogenides all steps ends well  but in the band struct x irrep i have this error  : trsym:cannot find class 0.4u 0.1s 0:00.58 98.2% 0+0k 0+664io 0pf+0w So how to result this error please Cordially mouna mesbahi

[Wien] (no subject)

Hello ; I have a calculation with mbj potential of II– (VI)2 dichalcogenides all steps ends well  but in the band struct x irrep i have this error  : trsym:cannot find class 0.4u 0.1s 0:00.58 98.2% 0+0k 0+664io 0pf+0w   So how to result this error please Cordially mouna mesbahi

[Wien] (no subject)

hello user WIEN2k ?please I want to know? how to calculate the elastic properties? with mBJ ?potential thank you in advance cordially mouna Mesbahi -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments

[Wien] (no subject)

hello I want to know please is what is WIEN2k loop if I install it in an external hard drive in which I installed ubuntu and WIEN2k. thank you in advance cordially mouna Mesbahi De?: Mouna Mesbahi mouna.mesbahi at yahoo.fr ??: wien at zeus.theochem.tuwien.ac.at

[Wien] (no subject)

hello Please I need your help I am launching a calculation leads to the Elements constituents of compounds A2IBIICIV X4VI, mysystem will stop the cycle 7 ?in step ?LAPW2 and I could not solve this problem thank you in advance cordially mouna -- next part -- An HTML

[Wien] (no subject)

hello i have wien2k_11 and my system is CuInSe2??nonmagnetic calcul , but the system will stop? in the third scf cycle stages the??in? lapw2 it displays error in lapw2 note: the scf cycle 1 and 2 normal ending thank you in advance -- next part -- An HTML attachment was

[Wien] (no subject)

hello I have a calculation of a semiconductor I-III-VI nonmagnetic, but the system will stop? in the third scf cycle stages the??in? lapw2 it displays error in lapw2 note: the scf cycle 1 and 2 normal ending thank you in advance -- next part -- An HTML attachment was

[Wien] Re :

hello; Please I have a system in which I have a nickel atom (transition material) in the optimization stage I afffiche error in lapw1 (can not open unit 18) how to solve this problem please thank you in advance cordially mouna De?: Mouna Mesbahi mouna.mesbahi

[Wien] Re :

Hello; I have a structure studied in the literature for a temperature T = 300K how I can achieve this requirement with wien2k; thank you in advance cordially mouna De?: Mouna Mesbahi mouna.mesbahi at yahoo.fr ??: wien at zeus.theochem.tuwien.ac.at wien

[Wien] (no subject)

I have already tried the dituted semicondictors please i want to ask you if it is obliged to pass by the generation of supercelle to add the impurity thank you in advance cordially mouna Mesbahi -- next part -- An HTML attachment was scrubbed... URL: http

[Wien] (no subject)

de'initialisation view outputnn as shown. When I run SCF-cycle it stops at uplapw1 it displays: Error in LAPW1 ? SELECT - no energy limits found for L = 0 ? SELECT - E-E-top bottom -10.31100 -200.0 * Please I really need your help and thank you in advance cordially mouna Mesbahi