Re: [Wien] High accuracy calculations

Let me give yet another different answer. The initial question was about accuracy, while the parameters it referred to affect not accuracy yet only precision. Precision = what was called ‘technical convergence’ by Laurence Marks. Accuracy = difference between the DFT result and the experimental

Re: [Wien] High accuracy calculations

Let me give a different answer. To perform a high accuracy calculation...use a high accuracy functional. The technical convergence of, for instance, energy at a level of 0.01 eV/atom is easy, and the default parameters are close to good enough in most cases. (Phonons may require some care.) The

Re: [Wien] High accuracy calculations

Regarding the SupplMat-WIEN2k.pdf at https://molmod.ugent.be/deltacodesdft I could be wrong, but it seems to be referring to lnsmax and lmax in case.in1 and GMAX in case.in2 as seen in the WIEN2k usersguide [ http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ]. On

Re: [Wien] Fwd:

Hi, Does the file YbB6incSO.r2v look ok (it exists and is not empty)? If not, then repeat the steps just after init_mbj_lapw with run_lapw instead of runsp_c_lapw. FT On Friday 2018-04-13 15:02, Anup Shakya wrote: Date: Fri, 13 Apr 2018 15:02:10 From: Anup Shakya

Re: [Wien] LAPW2 error with spin orbit coupling

Looking at the vector files, it appears as though the sto.vectorup is about 595.9 MB and the sto.vectorsoup is about 305.9 MB, so I don't know whether or not the size of the file is the issue. I have, however noticed that sometimes the compiler gives this issue. I recently had the 2018 compilers

[Wien] Fwd:

Dear All, I am trying to reproduce a calculation using mbJ+SOC+U with U = 7 eV as obtained in this paper. PRL, 116, 116401 (2016) So, for this I have followed a post given in Wien2k help mailing list. https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07108.html I want to do a

[Wien] High accuracy calculations

Hi! I have a question on some parameters to increase accuracy. In the supplementary materials for the delta tests, the following parameters are listed: * largest l-value of nonspherical Hamiltonian and overlap matrix * elements inside the spheres largest l-value in expansion of density and

[Wien] on patches to WIEN2k 17.1

Dear developers: Now I am using WIEN2k 17.1 and found that there are some patches to this version since its release. However, I am not sure whether I found all patches or not, and also found that the files in the download page don't reflect these patches. Could you let me know the complete

Re: [Wien] LAPW2 error with spin orbit coupling

As was discussed before on the mailinglist: When using a more recent ifort version (don't know exactly, probably since 2016 ?), you should replace get_noat.f in SRC_lapwso by a modified version (attached) and recompile. Regards On 04/12/2018 02:36 PM, Matthew D Redell wrote: Hello, I am