I want to add that the DOS plotting for the Pd case is quite strange;
The system is magnetic, if I plot spin up, then the y coordinates are [0:1],
the same happens if I plot both up and dn spin in the same plot, but when I put
"with negative spin-dn DOS" then the y-coordinates are [-1:1], but the
May I suggest if you have a query related to a specific paper (especially a
paper that does not involve WIEN2k...) you try contacting the corresponding
author of that paper directly?
Then may I also suggest that you review the appropriate references?
I looked at the three papers briefly, and it
Dear WIEN2k Users,
This seems to be an old problem, see the Mail Archive 2013-02-22
"Incomplete DOS", but I do not know how to solve.
I am doing Pd;
FCC a=b=c=3.89A
But when I plot DOS it does not reach Ef.
Following the suggestions of the <2013-02-22 "Incomplete DOS"> discussion
And of course, make sure that the same DFT functionals are used (not
comparing DFT+U and DFT alone. This could explain the differences on Co.
PS: In addition, I'd make sure that the basic "electronic structure" is
identical (magnetic moments, DOS, bands, ...)
On 09/14/2015 04:07 PM, Stefaan C
First guess (assuming everything is numerically converged): do you
consider the same electrons as valence electrons both in vasp and wien2k
? It could happen that a 'semicore' state is taken as valence in wien2k
and core in vasp. As long as the EFG contribution of these states are
small, wien
Dear Users
I run some test calculations for EFG values for different compounds (Sc2O3,
In, SmCo5). Their EFG values (computed with VASP) are in agreement with
that of previous values. Then I computed the EFG values with WIEN2K and are
in strong agreement with previous as well as VASP values.
But
99% certain that you have an error in your lattice parameters, confusing
Angstroms and Atomic Units. You probably have RMTs of about 1.2 because you
used 4.0 au for the lattice parameter.
On Mon, Sep 14, 2015 at 7:40 AM, sikander Azam
wrote:
> Dear All
> I am doing initialization but I got the f
Dear Prof Blaha and others users
I want any comment on below mentioned query.
Dear Users
> I was reading a paper "Vol 17 No 11, November 2008, Chinese Physics
> B, First-principle study of native defects in CuScO2 and CuYO2".
> In which, at the page no 3 paragraph 2 on right panel authors said t
Try the following options
Reduce RMT
Reduce separation energy
If it does not work, it means structure has some problem.
On Mon, Sep 14, 2015 at 3:40 PM, sikander Azam
wrote:
> Dear All
> I am doing initialization but I got the following problem, please help me
> in this regard.
> Sikander
>
> :
You can see problem is clear
Or: *rerun lstart with lower E-core separation energy *
*Bhamu*
On Mon, Sep 14, 2015 at 6:10 PM, sikander Azam
wrote:
> Dear All
> I am doing initialization but I got the following problem, please help me
> in this regard.
> Sikander
>
> :WARNING: 2.424 Au
Dear All
I am doing initialization but I got the following problem, please help me
in this regard.
Sikander
:WARNING: 2.424 Au CORE electrons leak out of MT-sphere
:WARNING: touch .lcore and run scf-cycle with core density superposition
:WARNING: Or: rerun lstart with lower E-c
Dear all
I did the calculations for SnS2, this gives me the band gap above 1.0 eV.
But when I do the superstitial doping i.e. dope P/Se/Te i get the metallic
nature.
Why?
Please help me in this regards
sikander
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