and what values did you reach for charge and energy convergence ?
maybe the number of k-points is too small to reach your cc.
is the gap stable or does it still change much between the scf cycles ?
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to
what is the magnetic moment per Ni atom and the total magnetic moment per cell
from the experiment ? (any reference available ?)
what type of "magnetic" does the experiment find: ferro-, ferri-,
antiferro-magnetic, spiral spin structure or any other noncollinear spin
structure ?
Was your initia
Dear Gerhard,
Convergence criteria is : CC=0.0001, ec=0.0001
8 atoms , K-points = 125, rk max=7
with regards,
On Tue, Jun 13, 2017 at 11:35 AM, Fecher, Gerhard
wrote:
> No answer possible, without knowing your convergence criteria
> are they just too tight ?
>
> Number of
No answer possible, without knowing your convergence criteria
are they just too tight ?
Number of k-points too small ? rkmax ? number of atoms ?
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actu
Dear wien2k users,
I am trying to simulate DOS of a semiconducting
material using mbj potential. It has run for 230 cycles now. Also, from
cycle 210 to 230 the charge & energy convergence remain stuck at a single
value. what should I do now?...should I change the mixing param
Dear Wien2k users,
I have 2 questions concerning the use of the FHI-gap code
1- How to determine the term of Hubbard using FHI-gap code.
2- how to lunch a GW and G0W0 calculation.
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Dear Xavier,
Thank you for your quick reply. Yes, the compound is metallic
experimentally in the full temperature range from 300K to 2K.
Sincerely,
Tim H.
On Mon, Jun 12, 2017 at 12:48 PM, Xavier Rocquefelte <
xavier.rocquefe...@univ-rennes1.fr> wrote:
> Dear Timothy
>
> The main problem here
Dear Timothy
The main problem here is that in such intermetallic compound you must
have both itinerant and localized magnetisms which is not so trivial to
treat from DFT and adding an Hubbard correction will not help. To my
point of view the problem can be solved by looking at the experimental
Dear Timothy
The main problem here is that in such intermetallic compound you must
have both itinerant and localized magnetisms which is not so trivial to
treat from DFT and adding an Hubbard correction will not help. To my
point of view the problem can be solved by looking at the experimental
Greetings Prof. Blaha and all WIEN2k community,
I have a compound which consists of 29 atoms and is made up of Nb-Ni-B [Mg3
Ni20B6-type, *cF*116, *Fm**-*3*m* (No. 225)] that has been found
experimentally to be magnetic.
But in my WIEN2k calculations using GGA and GGA+U with and without SO
couplin
Dear Wien2k Users
I have a doubt for x kgen and need some clarification.
For calculating DOSS and optical properties we need a fine mesh and many
numbers of k points for thermoelectric properties.
What we observed that: If we use only x kgen with 2000 k points, we get 72
kpoints with 12 12 12 m
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