Re: [Wien] Difference between "x lapw2 -qtl" and "x qtl"

Dear Lukasz, sorry, I do not have a direct answer, but you might consider checking files case.normsoup and case.normsodn. They contain alpha^2 (normsoup) and beta^2 (normsodn) spinor components for each k point and each eigenvalue (check that alpha^2 + beta^2=1). I would compare alpha^2 vs

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.

[Wien] Difference between "x lapw2 -qtl" and "x qtl"

Dear All, I am calculating one of the 1T TMDC materials. This material e.g. has a spin-polarized Dirac cone on the surface (see e.g. DOI 10.1088/2516-1075/ab09b7 for review of similar materials). I calculated 10L (15 inequivalent atoms) and 20L (30 inequivalent atoms) slabs. I allowed

Re: [Wien] compiling the WIEN2k 23.1 version

Do not forget to upgrade to WIEN2k_23.2, in particular for systems with atoms having a cubic point group. On 14.03.2023 18:07, delamora wrote: Thanks Prof. Marks, I ran the simple Na BCC and I got Cholesky INFO = 87 Then Lu Hex Cholesky INFO = 136 also Cu FCC

[Wien] [SPAM?] Re: compiling the WIEN2k 23.1 version

Did you update your mkl? Did you compile lapack yourself? As I said before, this is normally a user error. Send one of them to my private email and I will look, beyond that I have no clue. On Tue, Mar 14, 2023 at 12:07 PM delamora wrote: > Thanks Prof. Marks, > > I ran the simple Na BCC and I

[Wien] compiling the WIEN2k 23.1 version

Thanks Prof. Marks, I ran the simple Na BCC and I got Cholesky INFO = 87 Then Lu Hex Cholesky INFO = 136 also Cu FCC Cholesky INFO = 28 So there is something wrong. Before I could run Na and Cu without problem. I am not mixing 17.1 with 23.1, I just want to fix