Dear all,
I made calculations of a compound with Er^3+(4f^11 5d^0 6s^0, ground state
S=3/2, L=6, J=15/2) doping under an external magnetic field. I got the
corresponding occupation of Er^3+ with 7 electrons in majority spin and 4
electrons in minority spin. With soc including, I got eigenvalues
Dear Gavin
I am highly thankful for the detailed reply. It is quite helping.
True Regards
M. Sajjad
On Wed, Aug 5, 2015 at 3:35 AM, Gavin Abo gs...@crimson.ua.edu wrote:
I don't know everything about DFT+U+SO calculations, but I will try to
answer your questions. See below.
Dear users I am
Dear Prof.Blaha
* I am running wien version 13 on a machine of type 8 cores with
operating system Linux version 3.1.0-7.fc16.x86_64 , fortran compiler
ifort and math libraries cc.
The purpose of my calculations is to get quantity structure and optic.
I am running this case
Yes, you will get different lattice constants with different functionals,
and they will be (slightly) different from experiment. That is normal.
On Wed, Aug 5, 2015 at 9:39 AM, Marzieh Gh mghoohestan...@gmail.com wrote:
Dear Prof.Blaha
* I am running wien version 13 on a machine of
​dear users
I am trying to optimize structural properties of an alloy which is doped. This
compound has 4 free parameters ( one lattice parameter + three internal free
parameter). Now how can i find best optimize state for these parameter. Is
there any method to simultaneously optimized
Read section 5.3 Structure optimization starting on page 69 in the
WIEN2k 14.2 usersguide [
http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ]. If none of
the options does what you want, then you have do each structure change
manually or write your own script(s) to automate your
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