Re: [Wien] complex
Thanks. On Sun, May 10, 2015 at 8:56 PM, Gavin Abo wrote: > Yes, the x_lapw script automatically detects whether to use -c or not. So > for any subroutine that you call with 'x' in front of it like 'x lapw2' [ > http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07747.html > ]. > > On 5/10/2015 8:19 PM, Yundi Quan wrote: > >> Hi, >> For crystal structures without inversion symmetry, the complex option -c >> has to be used. Does the individual subroutines (such as lapw0, lapw1, and >> lapw2) of WIEN2k automatically detect whether to use -c or not? After scf >> calculation, I run x lapw1 without the -c option for a crystal with broken >> inversion symmetry. It didn't give any error messages or even warnings. >> > ___ > 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
Re: [Wien] complex
Yes, the x_lapw script automatically detects whether to use -c or not. So for any subroutine that you call with 'x' in front of it like 'x lapw2' [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07747.html ]. On 5/10/2015 8:19 PM, Yundi Quan wrote: Hi, For crystal structures without inversion symmetry, the complex option -c has to be used. Does the individual subroutines (such as lapw0, lapw1, and lapw2) of WIEN2k automatically detect whether to use -c or not? After scf calculation, I run x lapw1 without the -c option for a crystal with broken inversion symmetry. It didn't give any error messages or even warnings. ___ 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] complex
Hi, For crystal structures without inversion symmetry, the complex option -c has to be used. Does the individual subroutines (such as lapw0, lapw1, and lapw2) of WIEN2k automatically detect whether to use -c or not? After scf calculation, I run x lapw1 without the -c option for a crystal with broken inversion symmetry. It didn't give any error messages or even warnings. ___ 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] error in uplapw1.error file
Thank you Gavin abo sir, the problem is resolved by your suggestion. Saurabh Samant On Sun, May 10, 2015 at 10:16 PM, Gavin Abo wrote: > Your scf calculation is probably non-complex, so you have to remove the > '-c'. > > > On 5/10/2015 10:24 AM, saurabh samant wrote: > >> Dear WIEN2k users, >> >> I am doing a spin-polarized mBJ calculation with SO as given in UG. After >> the calculation converged successfully, I was trying to plot the >> bandstructure after creatiing klist_band by giving the following command: >> x lapw1 -band -up -c which gave the following error in uplapw1.error file: >> >> Error in LAPW1 >> 'INILPW' - can't open unit: 5 >> 'INILPW' -filename: fecr2s4mbj.in1c >> 'INILPW' - status: old form: formatted >> 'LAPW1' - INILPW aborted unsuccessfully. >> >> Sir, Plz help to resolve this problem. >> >> Thanking You, >> Yours sinjcerely >> Saurabh Samanta >> Ph.D. candidate >> > ___ > 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
Re: [Wien] error in uplapw1.error file
Your scf calculation is probably non-complex, so you have to remove the '-c'. On 5/10/2015 10:24 AM, saurabh samant wrote: Dear WIEN2k users, I am doing a spin-polarized mBJ calculation with SO as given in UG. After the calculation converged successfully, I was trying to plot the bandstructure after creatiing klist_band by giving the following command: x lapw1 -band -up -c which gave the following error in uplapw1.error file: Error in LAPW1 'INILPW' - can't open unit: 5 'INILPW' -filename: fecr2s4mbj.in1c 'INILPW' - status: old form: formatted 'LAPW1' - INILPW aborted unsuccessfully. Sir, Plz help to resolve this problem. Thanking You, Yours sinjcerely Saurabh Samanta Ph.D. candidate ___ 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 uplapw1.error file
Dear WIEN2k users, I am doing a spin-polarized mBJ calculation with SO as given in UG. After the calculation converged successfully, I was trying to plot the bandstructure after creatiing klist_band by giving the following command: x lapw1 -band -up -c which gave the following error in uplapw1.error file: Error in LAPW1 'INILPW' - can't open unit: 5 'INILPW' -filename: fecr2s4mbj.in1c 'INILPW' - status: old form: formatted 'LAPW1' - INILPW aborted unsuccessfully. Sir, Plz help to resolve this problem. Thanking You, Yours sinjcerely Saurabh Samanta Ph.D. candidate ___ 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
