Re: [Wien] DOS with Spin-orbit coupling

2024-02-07 Thread susanta mohanta
Thank you Prof. Blaha for your prompt response. I actually meant x lapwso (and inadvertently typed palwso ). with sincere regards Susanta On Wed, Feb 7, 2024 at 9:42 PM Peter Blaha wrote: > Hi, > > I guess you mean lapwso when you typedpalwso. > > > when you runx lapwso -hyou

[Wien] Error in HF calculation

2024-02-07 Thread shamik chakrabarti
Dear Wien2k users, I have started to run -hf for a 16 atom cell. The simulation was running smoothly while at some time, power failure occurred & the server got stopped. After the recovery, while I started to run -hf again, the following error occurs (as shown in STDOUT) STOP

Re: [Wien] DOS with Spin-orbit coupling

2024-02-07 Thread Peter Blaha
Hi, I guess you mean   lapwso   when you typed    palwso. when you run    x lapwso -h    you can see all possible allowed switches. -dn is not allowed. In a magnetic case  lapwso couples (mixes) spin-up and dn, so both spins are always considered. A "better" switch would be   -sp, just

[Wien] DOS with Spin-orbit coupling

2024-02-07 Thread susanta mohanta
Dear Prof Blaha and wien2k users. I am facing a problem while plotting dos with so. For up spin, all the commands are running but for dn spin x palwso -dn I am getting an error like ERROR IN OPENING UNIT: 18 FILENAME: