Re: [Wien] Error in the first cycle of La

Dear Lyudmila, Yes you are right. The struct file was wrong. The atomic coordinates of the 2nd La atom has to be put like (1/3 2/3 1/4) & then there only 2 equivalent atoms created instead of 6 atoms as has been seen in the initial & wrong struct file. Now the simulation is running

[Wien] Error in the first cycle of La

Dear wien2k users, We are trying to run a simple SCF for La based on its experimental structural data. It shows the following error on its first cycle : Error in LAPW1 'SELECT' - no energy limits found for atom 1 L= 0 'SELECT' - E-bottom -200.0 E-top -2.46455