My question is about Bloch eigenfunction calculated by WIEN2k package. As I
know, the information of the eigenfunctions is saved in two files: case.almblm
and case.radwf: psi_nk(r):
when r is within some atomic sphere, psi_nk(r)=\sum_{lm}(A_{lm} u_l(r)+B_{lm}
u'_l(r))Y_{lm},
when r is within
I did it in the past and I could obtain values (very) close to 1.
A few hints:
-The psi_nk in the interstitial region are obtained by taking the
Fourier transform of the coefficients in case.vector.
-For the integration in the interstitial region you need to multiply
psi_nk^{*}*psi_nk by the
Dear wien 2k users,
i have been working on thermoelectric material DyPdBi.
experimentalist have reported that the compound is anti ferromagnetic and
resistivity shows two different regime ,metallic at low temperature and
semiconductor at high temperature. they have reported energy gap at 300K.
Yes, you can increase RKmax as far as you want.
The question is: why would one want to do that ?
On 03/06/2015 10:10 AM, hannan.sa...@uv.es wrote:
Hello
I'm using the last version of WIEN2k. And it is explained in the user
guide that the best value of RKmax can be obtained by starting from
To determine the suitable size of the basis set for the case that I'm
calculating.
Yes, you can increase RKmax as far as you want.
The question is: why would one want to do that ?
On 03/06/2015 10:10 AM, hannan.sa...@uv.es wrote:
Hello
I'm using the last version of WIEN2k. And it is
My question is about Bloch eigenfunction calculated by WIEN2k package.
As I know, the information of the eigenfunctions is saved in two files:
case.almblm and case.radwf:
psi_nk(r):
when r is within some atomic sphere, psi_nk(r)=\sum_{lm}(A_{lm} u_l(r)+B_{lm}
u'_l(r))Y_{lm},
when r is
Peter,
Thank you very much.
In case.scf2 you can find under the line :EPH and :EPL
the mean energy of the P-s states. If they are not close to -0.73
(thats where you expand P-s), change the corresponding input value.
For P-s, :EPL and :EPH are -1.34 and -0.43, mean of -0.89, fairly close
Dear Lyudmila and WIEN2k users,
I have checked again upto 64 iterations. I am also sending the
following as asked by you:
[saurabh@saurabh FeU]$ grep :ENE *scf
:ENE : *WARNING** TOTAL ENERGY IN Ry = -159089.39217626
:ENE : *WARNING** TOTAL ENERGY IN Ry = -159086.09610878
:ENE :
On 06.03.2015 13:45, saurabh samant wrote:
:ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.33833102
:ENE : *WARNING** TOTAL ENERGY IN Ry = -159087.91944540
:ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.33649710
:ENE : *WARNING** TOTAL ENERGY IN Ry = -159088.75449134
Hello
I'm using the last version of WIEN2k. And it is explained in the user
guide that the best value of RKmax can be obtained by starting from the
recommended minimal value and then increasing it in steps of eg. 0.5
until we get the point at which the energy start to increase again as a
function
On Fri, Mar 06, 2015 at 09:08:45PM +0530, Murugan Sundareswari wrote:
Dear wien 2k users,
i have been working on thermoelectric material DyPdBi.
experimentalist have reported that the compound is anti ferromagnetic and
resistivity shows two different regime ,metallic at low temperature and
A comment:
I'm not familiar with your increase RKmax until the energy start to
increase again.
From what I have seen or read, you want to increase RKmax until the
parameter you are interested in has converged. That parameter might
be total energy, EEL spectrum intensity, or another
There is a misunderstanding: No, don't take a mean energy.
Check also the corresponding charge. When it is large, it is a major
component and needs an energy parameter close to this energy.
In case.scf2 you can find under the line :EPH and :EPL
the mean energy of the P-s states. If they are
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