This happens if:
a) your structure is wrong (unphysical distances, RMTs, ) or
b) you got strong oszillations (:DIS) during the scf-procedure and some
ghostbands occured. This can also happen because the (automatic)
determination of E-parameters (case.scf1) of the semicore states did not
Dear Dr. Abel Fenta,
Something is wrong with your structure files.
In Graph_S7_2.0c_00_H2O_OuHB_000.struct, hydrogen is located between
C-C bond of graphene.
In Graph_S7_2.0c_00_H2O_OdHB_000.struct, oxygen is located in-plane of
graphene.
RMT should be too small. The structures violates van der
Dear Dr.Blaha,
I'm working on alloy Ni2CoGa, and at FSM calculation get the semicore band
ranges too large.I see at scf2dn:
:GAP : -9. Ry = -. eV ( metallic )
Bandranges (emin - emax) and occupancy:
:WARN :BAN1: 1 -8.256368 -3.954598 1.
Is it possible th
There is no automaic way to increase this.
You have to edit case.in2(c) and complete the LM list yourself.
Check out the tables in chapter lapw2 in the UG, where the LM values
are listed for cubic symmetry and the LM-rules for other point groups.
(point groups of your atoms are listed in case.out
Dear W2k team,
I am running a GaAs110 surface structure using W2k. Start of calculation
using w2web gives GaAs110.clmsum and GaAs110.vcoul with abs(L) <= 6.
How can one change the start so that max(abs(L)) is a given value, for
example 7 ? UG seems silent on this issue.
Best regards,
John R
Dear Wien2k users,
I'm having problems during a simulation of water on the surface of graphene
(file.struct attached). I have an error in LAPW2 that is:
Error in LAPW2
'LAPW2' - semicore band-ranges too large, ghostbands ?
I am using version 13 of WIEN2k, and I started the simulation with LSDA
Dear Wien2k users,
I'm having problems during a simulation of water on the surface of graphene
(file.struct attached). I have an error in LAPW2 that is:
Error in LAPW2
'LAPW2' - semicore band-ranges too large, ghostbands ?
I am using version 13 of WIEN2k, and I started the simulation with LSD
delamora wrote:
>Dear Elias,
>
>Thank you for your prompt reply,
>I was confused because, in the
>Introduction to optical properties with WIEN2k in the independent
> particle approximation
>(E. Assmann))
>
>In the
>wien2wannier Features
>
>you put the lines
Dear Elias,
Thank you for your prompt reply,
I was confused because, in the
Introduction to optical properties with WIEN2k in the independent
particle approximation
(E. Assmann))
In the
wien2wannier Features
you put the lines
includes self-energy
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 "accuracy check" in aim has problems with it to
distinguish it from exactly 1.0.
In rotdef1.f change the value of the parameter toler from
Hi Pablo,
On 10/13/2014 03:55 AM, delamora wrote:
I want to include the DMFT into the calculations and apparently
wannier90 does this type of calculations, but I cannot see how to do them. The
wannier90 user-guide does not even mention DMFT.
Is there a guide for these type of
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