[Wien] WIEN2k_16

> cut: los campos y posiciones se numeran a partir de 1 This was discussed here barely two days ago - see messages titled "Wien2k 15 siteconfig_lapw error" (and get the corrected siteconfig_lapw script from the download page) -- Dr. Martin Kroekermar...@ruby.chemie.uni-freiburg.de c/o

[Wien] x optic error

Dear all, I have initialize and also optimize the structure file of Cu2ZnSnS4 using the 64k point and further we have computed the Density of states using 1000k point but when we are computing the optical properties then it give the error like forrtl: severe (179): Cannot allocate array -

Re: [Wien] WIEN2k_16

Sorry, I did not finish last mail Here is the full mail === Thank you Prof. Blaha, A small but important differnce "./" Unfortunately I had a further problem, running ./siteconfig_lapw I specified system compiler

Re: [Wien] WIEN2k_16

Thank you Prof. Blaha, A small but important differnce "./" Unfortunately I had a further problem, with ./siteconfig_lapw I specified system compiler compiler options and accepting the compiled options I get;

Re: [Wien] volume optimization

Hi, The volume is the one of the primitive cell, while the lattice constant is for the conventional unit cell. For FCC, the conventional cell is four times bigger than the primitive cell. FT On Wednesday 2016-12-14 13:25, Rajneesh Chaurasiya wrote: Date: Wed, 14 Dec 2016 13:25:10 From:

Re: [Wien] volume optimization

Dear All, My system is face centered cubic Fm-3m and .ps attached through this mail thank you On Tue, Dec 13, 2016 at 5:00 PM, Rajneesh Chaurasiya wrote: > Dear all. > > I have optimised the cubic structure by calculating the total energy with > varying the lattice

[Wien] The self-interaction-correction still exists for U=0

Dear wien users I have some queries about the LDA+U method of Anisimov 1- Is the SIC version of LDA+U method the only one put by Anisimov ? because there are many works of Anisimov where there is no indication for the version of LDA+U method. 2- If we put U=0 , the self-interaction

Re: [Wien] Which formalism is adopted in the DFT+U method

Thank you Fecher for your answer I think the both formalisms are not implemented in the wien2k package Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse: BP 144 AL ATTAF AIN DEFLA Tel: +213(0)561861963 Algerie

Re: [Wien] incorrect band splitting when RLO added for a system with spatial inversion

This is related to the fact, that the RLOs are implemented without symmetry constrains (and relativistic spherical harmonics basis) and for numerical reasons this leads to these small splittings. This is also noted when calculating EFGs, that one must not use RLOs. Why are you using RLOs and