[Wien] (no subject)
Dear Wien2k Users, I am working on alloys under pressure study during run SCF following error occur. what should I do? FORTRAN STOP FERMI - Error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error stop error *Mr.Qasim Mahmood* *Ph.D Schollar, PU,Lahore,Pakistan* ___ 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] (no subject)
Search the archive: http://www.mail-archive.com/search?q=%22FERMI+-+Error%22l=wien@zeus.theochem.tuwien.ac.at On 3/8/2015 1:53 AM, Qasim Mahmood wrote: Dear Wien2k Users, I am working on alloys under pressure study during run SCF following error occur. what should I do? FORTRAN STOP FERMI - Error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error (standard_in) 1: syntax error stop error */ Mr.Qasim Mahmood /* */Ph.D Schollar, PU,Lahore,Pakistan/* ___ 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] Boltztrap for spin polarized materials
Hi Gavin Thanks it works... Thanks for your input... Regards On Sun, Mar 8, 2015 at 9:11 PM, Gavin Abo gs...@crimson.ua.edu wrote: In a terminal, run: path-to-BoltzTraP/src/x_trans -h BoltzTraP Change path-to-BoltzTraP to where BoltzTraP is located on your system. For example, path-to-BoltzTraP on my system is ~/boltztrap-1.2.5: ~/boltztrap-1.2.5/src/x_trans -h BoltzTraP In the output, you should see that you need the -up and -dn flags to run a spin polarized calculation. However, the spin polarized calculation needs to be a non-parallel calculation. The gather_energy.pl in path-to-BoltzTraP/util only works for parallel non-spin polarized calculations, but you could try to modify it so that it might work for parallel spin polarized and parallel spin orbit calculations. I have such a modified file, but it is a bit untested. If you want the modified file, let me know. On 3/8/2015 7:06 AM, Murugan Sundareswari wrote: Dear All, We have been working on transport properties for some materials. We were able to run boltztrap for normal materials. However when we run scf with spin polarized calculation, Boltztrap does not work and gives an error ERROR IN OPENING FILE (look in output) We are not sure if Boltztrap can be run for spin polarized materials. we tried both normal and -so where in we get same error in both cases... Could some one highlight if we need to link any file or is it not possible to use Boltztrap code for spin poplarized materials? Regards ___ 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 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] Boltztrap for spin polarized materials
Dear All, We have been working on transport properties for some materials. We were able to run boltztrap for normal materials. However when we run scf with spin polarized calculation, Boltztrap does not work and gives an error ERROR IN OPENING FILE (look in output) We are not sure if Boltztrap can be run for spin polarized materials. we tried both normal and -so where in we get same error in both cases... Could some one highlight if we need to link any file or is it not possible to use Boltztrap code for spin poplarized materials? Regards ___ 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] Boltztrap for spin polarized materials
In a terminal, run: path-to-BoltzTraP/src/x_trans -h BoltzTraP Change path-to-BoltzTraP to where BoltzTraP is located on your system. For example, path-to-BoltzTraP on my system is ~/boltztrap-1.2.5: ~/boltztrap-1.2.5/src/x_trans -h BoltzTraP In the output, you should see that you need the -up and -dn flags to run a spin polarized calculation. However, the spin polarized calculation needs to be a non-parallel calculation. The gather_energy.pl in path-to-BoltzTraP/util only works for parallel non-spin polarized calculations, but you could try to modify it so that it might work for parallel spin polarized and parallel spin orbit calculations. I have such a modified file, but it is a bit untested. If you want the modified file, let me know. On 3/8/2015 7:06 AM, Murugan Sundareswari wrote: Dear All, We have been working on transport properties for some materials. We were able to run boltztrap for normal materials. However when we run scf with spin polarized calculation, Boltztrap does not work and gives an error ERROR IN OPENING FILE (look in output) We are not sure if Boltztrap can be run for spin polarized materials. we tried both normal and -so where in we get same error in both cases... Could some one highlight if we need to link any file or is it not possible to use Boltztrap code for spin poplarized materials? Regards ___ 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
