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
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
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:
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
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
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