Re: [Wien] ELF

Dear Prof. Blaha I apologize. Let me make my previous Email a little more complete. As you mentioned in your Email, for SnS the sources of differences between the results of ELF using WIEN2k code and VASP code is due to the difference between all-electron and pseudopotentials calculations in these

Re: [Wien] [EXTERNAL] Re: ELF

Fabien, Thanks for the clarification. I look forward to the new fix. Best regards, Jianxin On 11/3/22, 3:34 PM, "Wien on behalf of fabien.t...@vasp.at" wrote: Hello, Before the bug fix, create_elf_lapw and create_rho.f were producing a wrong ELF function in the

Re: [Wien] [EXTERNAL] Re: ELF

Dear Prof. Blaha Thank you very much for your valuable comments. I used the new "create_rho.f" file and recompiled the WIEN2k code. Then, at first, I tested our calculations for SnSe that its ELF results was published before using VASP code by Jiawang and Olivier, see "

Re: [Wien] [EXTERNAL] Re: ELF

Hello, Before the bug fix, create_elf_lapw and create_rho.f were producing a wrong ELF function in the non-spin-polarized case. However, with the bug fix sent previously this is now in the spin-polarized case that ELF is wrong. We will fix the problem for both cases and probably send the

Re: [Wien] [EXTERNAL] Re: ELF

Dear Peter and Kateryna, Thanks for sorting this out. Peter, the fixed bug in create_rho.f is a separate issue, right? Best, Jianxin On 11/3/22, 2:13 PM, "Wien on behalf of Peter Blaha" wrote: Good to hear that this has been resolved. PS: I just did a SnSe calc. and compared

Re: [Wien] ELF

Good to hear that this has been resolved. PS: I just did a SnSe calc. and compared with the VASP paper. Similarly, very good agreement in the interstitial, while inside the atomic cores there is the expected difference between all-electron and pseudopotentials. Am 03.11.2022 um 21:06 schrieb

Re: [Wien] ELF

Dear Prof. Blaha, I think I know what's going on with ELF. Wien2k gets it correctly, but Quantum Espresso has a bug which shows up in nspin=1 calculations. In the attached figure I compare the wien2k result with two QE calculations: (1) one with nspin=1 switch and (2) one with nspin=2

Re: [Wien] error in runfsm_lapw: vresp: Undefined variable.

Thanks for the report. This is a bug in runfsm_lapw for complex calculations (no inversion). The setting of tau and vresp is done only in case of inversion symmetry. The attached file should fix it. Copy it into $WIENROOT. Regards Peter Blaha Am 03.11.2022 um 08:12 schrieb Dr. KISHOR KUMAR

Re: [Wien] error in runfsm_lapw: vresp: Undefined variable.

Hello, Without knowing more about your system, it is difficult to help you. At first sight, it seems you have set a very (very!) high magnetic moment (50.4). Is it correct? What is the ‘vresp’ variable? Should not it be the case.vresp file? Best, Pascal > Le 3 nov. 2022 à 08:12, Dr. KISHOR

[Wien] error in runfsm_lapw: vresp: Undefined variable.

Dear Wien2k developers, I have encountered an error during fixed spin moment calculation in WIEN2k (version 21) as mentioned below: [2]Done ( cd $PWD; $t $exe ${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >> .time1_$loop LAPW0 END LAPW0 END LAPW1 END [2]Done