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 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 intended to perf
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 (KTiOPO4.struc
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 wrote:
>
> Dear Prof.Blaha
>
> * I am running wien version 13 on a machine of type 8 cores with
>
> op
​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 energy
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 struct
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 at
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