Re: [Wien] about effective mass

Sorry, I forgot to send th name of the article: Its name is "Perturbation approach to ab initio eective mass calculations" - Original Message - From: "Ramazan KATIRCI" To: "wien" Sent: Friday, March 19, 2021 7:11:57 AM Subject: Re: [Wien] about effective mass In the article below, it

Re: [Wien] about effective mass

In the article below, it says hat WIEN2k version 20.1 wasused. This version is not availabe on the website. I could not find this version. Where can I find it. Best regards - Original Message - From: "Rubel, Oleg" To: "wien" Sent: Thursday, March 18, 2021 11:27:40 PM Subject: Re:

Re: [Wien] Wien2k for HPC

There could be several problems. One is how the permissions are set. The idea is that the "others" have no access at all, while the wien2k directory should belong to a special group (eg group "wien2k") with rx permission; and all users, belonging to this group can then use wien2k "in

Re: [Wien] about effective mass

It can be related to "WIEN2k compatibility note" in README.md (https://github.com/rubel75/mstar) From: Wien on behalf of Ramazan KATIRCI Sent: Thursday, March 18, 2021 13:36 To: wien Subject: Re: [Wien] about effective mass Hello, Thank you so much,

[Wien] Error in parallel LAPW2

Dear experts and users, I was calculating the volume optimization in parallel (with 8 cores) of an orthorhombic 2*2*1 supercell having 80 atoms (in the supercell) in a HPC (Processor: dual socket 18 core per socket intel skylake processor, RAM: 96 GB ECC DDR4 2133 MHz RAM in balanced

Re: [Wien] about effective mass

Hello, Thank you so much, your suggesions about the scratch solved my problem. But another problem emerged. I added the bash output error below. This problem emerged when the mstar program run. The other script (scf, optic etc.) completed normally. Thank you in advance for your help. The bash

Re: [Wien] about effective mass

SCRATCH is a good point. The Si tutorail assumed that that vector files are in the same folder as the WIEN2k case. To make it error-proof I added in the begining # SCRATCH setting will ensure that vector files are in the case folder export SCRATCH=./ to the tutorial script at

Re: [Wien] SO+HF calculations

Dear Prof. Gavin Thanks a lot for your help. Get BlueMail for Android On Mar 17, 2021, at 6:17 AM, Gavin Abo mailto:gs...@crimson.ua.edu>> wrote: I'm not an expert on hf calculations, but the WIEN2k 19.1 (19.2) UG [1] has on page 53 under Spin-orbit coupling

Re: [Wien] SO+HF calculations

Dear Prof. Blaha Thanks a lot for your help. Get BlueMail for Android On Mar 17, 2021, at 9:56 AM, Peter Blaha mailto:pbl...@theochem.tuwien.ac.at>> wrote: No, your commands are not ok. I would like to run SO + hf calculations for semiconducting material , so,

[Wien] Wien2k for HPC

Dear wien2k team and developers I would like to install wien2k_19 on cluster. However, I asked the team of HPC to not to permit public to use it. It happened but they are not able to execute it from any directory except from wien_root directory How can I execute it from any directory.. I know

Re: [Wien] about effective mass

18.03.2021 07:51, Ramazan KATIRCI wrote: upoptic.error file 'OPTIC' - can't open unit: 10 'OPTIC' - filename: /home/wien2k/jobs_w2/scratch/Si.vectorsoup 'OPTIC' - status: OLD form: UNFORMATTED You can see that there is no file Si.vectorsoup. It should be formed by the program

Re: [Wien] about effective mass

Another possibility: You have a very funny SCRATCH variable: /home/wien2k/jobs_w2/scratch/Si.vectorsoup Maybe there is something wrong. ? echo $SCRATCH cat *lapwso.def cat *optic.def Compare the case.vectorso lines. After lapwso the vector files should be where it says in the def

Re: [Wien] about effective mass

the error you mention in the latest email is (probably) caused by the way optic deals with SOC. The section "8.19.1 Execution" of the UG mentions "In cases of non-spinpolarized spin-orbit calculations WITHOUT inversion symmetry one must do some tricks and “mimic” a spinpolarized calculation:". Si

Re: [Wien] about effective mass

I am sorry, the page is always not available. I do not know the reason but I can not reach the links the from mail-archive.com web site - Original Message - From: "Rubel, Oleg" To: "wien" Sent: Thursday, March 18, 2021 3:41:17 PM Subject: Re: [Wien] about effective mass Please check

Re: [Wien] about effective mass

Please check the explanation here https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20845.html It might be relebant to this case too. Oleg From: Wien on behalf of Lyudmila Dobysheva Sent: Thursday, March 18, 2021 06:51 To: