[Wien] Need help please
Dear User I am confused, that in the LAPW method the potential is spherically symmetric potential in the Muffin-tin region while in the FPLAPW method the potential is not spherically symmetric? please explain it. Regards Sikander ___ 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] Need help please
Resp. AllIn calculation I am facing the following problem, please help me. Error in lapw2'FERMI" -# of k-points in up and down not equal:'FERMI" -k1, 224 225 check INPUTS OF LAPW1 With best regardssikander ___ 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] Need Help please
Look at page 117 of the UG: http://www.wien2k.at/reg_user/textbooks/usersguide.pdf Usually, we don't need to care about Gmax since 12 is good enough in most cases. On Mon, 10 Mar 2014, kalsoom Khan wrote: Dear All Why we use Gmax=12 in our calculation, Please explain me what it means, (i.e. i don't know the Gmax) With regards kalsoom ___ 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] Need Help please
Dear All Why we use Gmax=12 in our calculation, Please explain me what it means, (i.e. i don't know the Gmax) With regards kalsoom___ 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] Need help please
Dear Khan, Take a look on section 12 (Trouble Shooting) of the User's Guide. It will give you some hints on this problem. Good luck ! Luis 2013/11/7 kalsoom Khan > Respected all > I am runing the scf for mBJ but this give me the error "x lapw1.error" > when i checked that error so this was written > > ** Error in Parallel LAPW1 > ** LAPW1 STOPPED at Wed Apr 10 19:29:04 CEST 2013 > ** check ERROR FILES! > Error in LAPW1 > 'SELECT' - no energy limits found for L= 1 > 'SELECT' - E-bottom -1.51200 E-top -200.0 > Error in LAPW1 > 'SELECT' - no energy limits found for L= 1 > 'SELECT' - E-bottom -1.51200 E-top -200.0 > Error in LAPW1 > 'SELECT' - no energy limits found for L= 1 > 'SELECT' - E-bottom -1.51200 E-top -200.0 > Error in LAPW1 > 'SELECT' - no energy limits found for L= 1 > 'SELECT' - E-bottom -1.51200 E-top -200.0 > Error in LAPW1 > 'SELECT' - no energy limits found for L= 1 > 'SELECT' - E-bottom -1.51200 E-top -200.0 > Error in LAPW1 > 'SELECT' - no energy limits found for L= 1 > 'SELECT' - E-bottom -1.51200 E-top -200.0 > Error in LAPW1 > 'SELECT' - no energy limits found for L= 1 > "lapw1.error" 87L, 5002C > > So please help me what should i do. > with regards > kalsoom > > ___ > 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] Need help please
Respected all I am runing the scf for mBJ but this give me the error "x lapw1.error" when i checked that error so this was written ** Error in Parallel LAPW1 ** LAPW1 STOPPED at Wed Apr 10 19:29:04 CEST 2013 ** check ERROR FILES! Error in LAPW1 'SELECT' - no energy limits found for L= 1 'SELECT' - E-bottom -1.51200 E-top -200.0 Error in LAPW1 'SELECT' - no energy limits found for L= 1 'SELECT' - E-bottom -1.51200 E-top -200.0 Error in LAPW1 'SELECT' - no energy limits found for L= 1 'SELECT' - E-bottom -1.51200 E-top -200.0 Error in LAPW1 'SELECT' - no energy limits found for L= 1 'SELECT' - E-bottom -1.51200 E-top -200.0 Error in LAPW1 'SELECT' - no energy limits found for L= 1 'SELECT' - E-bottom -1.51200 E-top -200.0 Error in LAPW1 'SELECT' - no energy limits found for L= 1 'SELECT' - E-bottom -1.51200 E-top -200.0 Error in LAPW1 'SELECT' - no energy limits found for L= 1 "lapw1.error" 87L, 5002C So please help me what should i do. with regards kalsoom ___ 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
