It does not get better, when you repeat the same email several times.
We (or I) don't understand your problem. It is quite natural that
case.energy is changing after "x lapw1 -band".
Am 10.11.2013 01:37, schrieb Karima Karim:
Dear Gavin
the LaO2.energydn file.
is 198.34700198.7200.24747 0
Dear All,
I generated trilayer slabs (Fe/Ti/Co) using structeditor and SCF was done. I
want to know how calculate magnetocrystalline anisotropy energy(MCA) using
WIEN2k.
Thanks and Regards
Vishal Jain
Research Scholar
Department of Physics
MLSU, Udaipur
__
Dear Gavin
the LaO2.energydn file.
is 198.34700198.7200.24747 0.23247 0.23247 0.23247 0.23247 0.23247
0.23247 0.23247 0.23247 0.23247 0.23247 0.0
-1.65300 -1.3 0.24747999.0 0.23247
0.23247997.0999.0999.0999.0999.0999.0
199.27000200.23247 0.
Dear Shahrbano,
Here, we just import simply run_lapw without any flags to make sure that
our run is similar to your run, sine we are not aware about your used
flags such as in1ef or -cc 01 or -i 800 or something else. Did you
use any flags?
Sure, you can tighten the convergence, but please
Dear All
I have wien2k-11
I am runing the scf for GGA+SO the energy up file is :
198.36300198.7200.25800 0.21800 0.21800 0.21800 0.21800 0.21800
0.21800 0.21800 0.21800 0.21800 0.21800 0.0
-1.63700 -1.3 0.25800999.0 0.21800
0.21800997.0999.0999.0999.0
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