Re: [Wien] Convergence problem

2015-01-01 Thread tran
From the total energies it's difficult to say. It's better to compare the cohesive energies. My cohesive energies for Fe and Ni with the WC functional are 5.54 and 5.38 eV/atom, respectively, with an error bar of 0.05 eV/atom maximum. In this paper you can find PBE cohesive energies calculated

Re: [Wien] Convergence problem

2015-01-01 Thread Muhammad Sajjad
Dear Tran Thank you for your further help. I am also attaching here with the structure file. Please let know the E0 values you calculated for Ni and Fe. With me these values are -3040.43215615 and -2544.39535597 (in Ry) respectively. On Tue, Dec 30, 2014 at 4:52 AM, t...@theochem.tuwien.ac.at

Re: [Wien] (no subject)

2015-01-01 Thread Peter Blaha
GGA+U needs a spin-polarized setup. However, you can do a nonmagnetic calculation using: runsp_c_lapw -orb Am 01.01.2015 um 12:08 schrieb Karima Karim: Dear All could you please let me know what change we can make to calculated SCF with GGA+U for non magnetic (NM) I found error ERROR:

Re: [Wien] (no subject)

2015-01-01 Thread sandeep
try...including case.inorb from scr directory in wien2k installed directory On 01-Jan-2015 4:40 pm, Karima Karim karima...@yahoo.fr wrote: Dear All could you please let me know what change we can make to calculated SCF with GGA+U for non magnetic (NM) I found error ERROR: option -orb does

[Wien] (no subject)

2015-01-01 Thread Karima Karim
Dear Allcould you please let me know what change we can make to  calculated SCF with GGA+U for non magnetic (NM) I found error    ERROR: option -orb does not exist ! what is a problem  ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at