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
[Wien] Error in HF calculation
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 LAPW0 END STOP LAPW0 END STOP LAPW1 END STOP LAPW1 END STOP LAPW2 END STOP LAPW2 END STOP CORE END STOP CORE END STOP HFEND At line 151 of file read_cnk_tmp_.F (unit = 11, file = 'Li10C3B3_771.vectorhfdn_old') Fortran runtime error: End of file Error termination. Backtrace: #0 0x1493c9520d11 in ??? #1 0x1493c9521859 in ??? #2 0x1493c952253f in ??? #3 0x1493c9765c4b in ??? #4 0x1493c97666ef in ??? #5 0x1493c97667d4 in ??? #6 0x1493c9768c3a in ??? #7 0x1493c9769514 in ??? #8 0x55a21007b76f in ??? #9 0x55a210073b38 in ??? #10 0x55a20ffac04e in ??? #11 0x1493c919a082 in __libc_start_main at ../csu/libc-start.c:308 #12 0x55a20ffac0dd in ??? #13 0x in ??? > stop error Any response in this regard is highly appreciated. with regards,. -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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
