Re: [Wien] DOS with Spin-orbit coupling
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 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 indicating spinpolarization, but we > opted for -up to indicate that the system in spinpolarized and when you > look into lapwso.def you will see both, vspup and dn is listed. > > > When you runx lapwso -dn the script neglects -dn and uses > case.vsp (i.e. a non-spinpolarized potential), which does not exist in a > spinpolarized calculation. > > So there is no error (in the program). > > > Am 07.02.2024 um 11:16 schrieb 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: > CeMg_3.vsp > > > > STATUS: old FORM:formatted > OPEN FAILED > 0.008u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w > > N.B: For dn spin all the steps are also not visible in interactive mode. I > am using wien2k 23.1 version. In older versions, this problem was not > there. I have checked the .vsp files and present for both spins. Any help > in this regards would be appreciated. > > with regards > Susanta > > > *Dr. Susanta Kumar Mohanta* > Assistant Professor in Physics > Dept. of Basic Sciences > Government College of Engineering Kalahandi, > Bhwanipatna-766002, Odish > 7328025509, 8249969717 > > ___ > Wien mailing > listw...@zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > -- > --- > Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-158801165300 > Email: peter.bl...@tuwien.ac.at > WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at > - > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > -- *Dr. Susanta Kumar Mohanta* Assistant Professor in Physics Dept. of Basic Sciences Government College of Engineering Kalahandi, Bhwanipatna-766002, Odish 7328025509, 8249969717 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] DOS with Spin-orbit coupling
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 indicating spinpolarization, but we opted for -up to indicate that the system in spinpolarized and when you look into lapwso.def you will see both, vspup and dn is listed. When you run x lapwso -dn the script neglects -dn and uses case.vsp (i.e. a non-spinpolarized potential), which does not exist in a spinpolarized calculation. So there is no error (in the program). Am 07.02.2024 um 11:16 schrieb 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: CeMg_3.vsp STATUS: old FORM:formatted OPEN FAILED 0.008u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w N.B: For dn spin all the steps are also not visible in interactive mode. I am using wien2k 23.1 version. In older versions, this problem was not there. I have checked the .vsp files and present for both spins. Any help in this regards would be appreciated. with regards Susanta *Dr. Susanta Kumar Mohanta* Assistant Professor in Physics Dept. of Basic Sciences Government College ofEngineering Kalahandi, Bhwanipatna-766002, Odish 7328025509, 8249969717 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- --- Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-158801165300 Email:peter.bl...@tuwien.ac.at WWW:http://www.imc.tuwien.ac.at WIEN2k:http://www.wien2k.at - ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] DOS with Spin-orbit coupling
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: CeMg_3.vsp STATUS: old FORM:formatted OPEN FAILED 0.008u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w N.B: For dn spin all the steps are also not visible in interactive mode. I am using wien2k 23.1 version. In older versions, this problem was not there. I have checked the .vsp files and present for both spins. Any help in this regards would be appreciated. with regards Susanta *Dr. Susanta Kumar Mohanta* Assistant Professor in Physics Dept. of Basic Sciences Government College of Engineering Kalahandi, Bhwanipatna-766002, Odish 7328025509, 8249969717 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
