Re: [Wien] (no subject)

2013-11-09 Thread Peter Blaha
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

[Wien] Fwd: Regarding Magnetocrystalline Anisotropy Energy

2013-11-09 Thread vishal jain
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 __

[Wien] (no subject)

2013-11-09 Thread Karima Karim
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.

Re: [Wien] Question

2013-11-09 Thread Oleg Rubel
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

[Wien] (no subject)

2013-11-09 Thread Karima Karim
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