In order for you to answer that, you have to know what the magnetic
material is (Fe, NiO, NiFe, ...) and what 'initial' spin configuration
it has (ferromagnetic, antiferromagnetic, ...). The -ask is usually
chosen, since it allows for the specification of any linear
configuration (note: WIENnc
After completion of SCF when do inilization in terminal for magnetic
material, what command we should do below like -up or etc. when I give the
command -up and select the spinpolarization, command not found appeared as
shown below and after running error in lapw1 occur. for magnetic material
what c
Yes, in these lectures you mention DMFT just after mentioning wannier90
Also, in the history of wannier90 there is a mention of DMFT
Thank you for your reply
By the way, it seems that the
w2dynamics
seems to be a package that is still in construction.
No. I was just using the struct file you included.
On 10/14/2014 04:17 PM, Mh Mi wrote:
Dear Dr.Blaha,
I am extremely grateful for your help, just your calculations are done
to optimize the volume?
On Tuesday, October 14, 2014 5:33 PM, Peter Blaha
wrote:
I used your struct file,
init -b
Yes, that seems to be running now with toler=1.d-5, thanks!
Excerpts from Peter Blaha's message of 2014-10-13 07:41:21 -0400:
> The problem in aim comes from the fact, that your struct file contains a
> z-position which is very "close" to 1.0 (Z=0.8337) and the
> present default "accurac
Dear Dr.Blaha,
I am extremely grateful for your help, just your calculations are done to
optimize the volume?
On Tuesday, October 14, 2014 5:33 PM, Peter Blaha
wrote:
I used your struct file,
init -b -rkmax 8
run
save rkm_8
edit case.in1c and increase rkmax to 9
run
no problems.
I used your struct file,
init -b -rkmax 8
run
save rkm_8
edit case.in1c and increase rkmax to 9
run
no problems.
Maybe you start out first with a smaller rkmax and only in a second
round increase it to 9
On 10/14/2014 02:13 PM, Mh Mi wrote:
Dear Dr.Blaha,
In 3nd volume of volume optimize
On 10/13/2014 02:46 PM, delamora wrote:
I was confused because, in the
Introduction to optical properties with WIEN2k in the independent
particle approximation
(E. Assmann))
I guess you are referring to the “correlated electrons” slides from the
WIEN2013 workshop, av
In the BoltzTrap code file, see Table 1.2 in UserGuide.pdf. For
example, you should see that the Seebeck coefficient (S) will be in
column 5 of case.trace. You can create a graphic of the data in your
favorite graph program like Origin, Excel, etc.
An example was also given before using gnup
Dear Dr.Blaha,
In 3nd volume of volume optimize calculation, wien2k get semicore error
again.In my calculations RKmax=9 , Kpoint=1000 and ex-co potential is PBE-08.
For use full diagonalization what do I do?I'm attaching my struct and in1 and
scf1 files.
Best wishes,
Leyla
> This happens if:>
>
Dear Wien2k Users ,
I downloaded BoltzTrap Code ( version 1.2.5 ) and set up it. But how can I
get the graphics for example Seebeck coefficient , figure of merit ( Z )
and the other properties ? If you are insterested with this subject ,
please help me , I will be grateful who answer me .
Best w
The optimization of 3 lattice parameters in wien2k is quite some work
and requires large computational effort.
To use just 10 structures is the minimal requirement to determine 10
fit-parameters. Usually, such a solution will suffer from the smallest
numerical noise and not give accurate resul
Dear All
I have trouble in extracting the optimized lattice parameters (a,b c) from
my optimized structures using option 6 plus MSR1a.
My system of interest has an orthorhombic structure. I want to
simultaneously optimize its volume and internal atomic positions. I have
used option 6 (with number o
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