[Wien] NN error

2013-12-21 Thread Muhammad Sajjad
Dear all I am running optimization with wien2k 12 version. I am facing the following error ERROR status in OPTF123_vol__-5.0 stop error NN - Error LAPW0 Kindlyhelp me to solve this propblem. Kind Regards ___ Wien mailing list

Re: [Wien] NN error

2013-12-21 Thread tran
This is because the atomic spheres overlap. So, you have to choose smaller spheres radii. On Sun, 22 Dec 2013, Muhammad Sajjad wrote: Dear all I am running optimization with wien2k 12 version. I am facing the following error ERROR status in OPTF123_vol__-5.0 stop error NN - Error LAPW0

Re: [Wien] NN error

2013-12-21 Thread Muhammad Sajjad
Dear Tran, Thank you so much for your kind response. Please let me know in which file i can do the mentioned job? I mean how can i choose smaller spheres readii? True Regards Sajjad On Sat, Dec 21, 2013 at 10:16 PM, t...@theochem.tuwien.ac.at wrote: This is because the atomic spheres

Re: [Wien] NN error

2013-12-21 Thread tran
At the beginning of the initiatlization (init_lapw) you are asked to enter a reduction in %. Choose a larger value than you did before. More informations here: http://www.wien2k.at/reg_user/textbooks/usersguide.pdf On Sat, 21 Dec 2013, Muhammad Sajjad wrote: Dear Tran, Thank you so much for

Re: [Wien] NN error

2013-12-21 Thread Muhammad Sajjad
Dear Tran, Thank you so much. It is working now. On Sat, Dec 21, 2013 at 11:30 PM, t...@theochem.tuwien.ac.at wrote: At the beginning of the initiatlization (init_lapw) you are asked to enter a reduction in %. Choose a larger value than you did before. More informations here: