Re: [Wien] 'FERMI' - INTEGRATION FAILED lapw2 error

Dear Peter, Thank you for your prompt reply. "I've seen this a few times" — Sorry, I complicated my story unnecessarily. Simply, it’s perhaps the same problem each time so if I can find out what’s happening in this case (or any) it will apply to all. A beginner so I am trying to see what work

Re: [Wien] 'FERMI' - INTEGRATION FAILED lapw2 error

Thank you for your advice Peter, my error was incorrectly edited machines file. When corrected the calculation converged. I have another (actually, recurring) problem running TELNES (using the W2Web interface). I often have no ELNES output (zeros) despite converged SCF. All error files empty. M

[Wien] telnes error

Greetings Wien2K users, Thank you to Laurence and Peter for answering my problem with the previous FERMI- Integration failed issue. This must be supercell structure related as even without the core hole I had variable errors (+/- 1~3 electrons) but the SCF converged by switching to TEMP 0.002 i

[Wien] mixer error

Greetings, I am trying to calculate ELNES from the published Mn3O4 structure. I removed the symmetry as I want to add core hole later. The SCF terminates with an error (in this case at cycle 70, although the number of cycles seems to be variable). Despite setting Energy 0.1 Ry as the convergenc

[Wien] ELNES output zero

Greetings, I am using Wien2k to calculate ELNES (EELS) spectra. I have just upgraded to 23.1 including the patch for qtlpara_lapw (WIEN2k_23.1.tar from 13.2.23). As a sanity check I ran a 3x3x2 anatsase (TiO2) supercell in parallel (3 cores) with and without a core hole. Both calculations ran

[Wien] qtlpara_lapw bug fix

ready fixed in WIEN2k_21. The correctqtlpara_lapwis attached and the corrected version is also in the download area (WIEN2k_23.1.tar from 13.2.23). Copy it into your WIENROOT directory. Regards Peter Blaha Am 13.02.2023 um 01:01 schrieb Tim Williams via Wien: Hi, I have upgraded to 23.

[Wien] "so: Undefined variable" error

Hi, I have upgraded to 23.1 and encountered an error running qtl running LAPW2 in parallel mode STOP LAPW2 - FERMI; weights written FERMI only 0.229u 0.063s 0:00.13 215.3%0+0k 0+1312io 0pf+0w running QTL in parallel mode calculating QTL's from parallel vectors so: Undefined variable. 0.015u 0

[Wien] parallel case.vector and qtl

Greetings, I’m a very new Wien2k user and I am attempting to calculate DOS and ELNES for (mainly) transition metal oxides. I have installed Wien2k 21.1 on a single desktop with Intel i7. It’s slow but I hope to move to an HPC system. I am using both W2WEB and command line. Whilst I’m getting r