Re: [Wien] semicore band range too large

2014-10-13 Thread Peter Blaha
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

Re: [Wien] WIEN2k_Error in LAPW2

2014-10-13 Thread Peter Blaha
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

Re: [Wien] semicore band range too large

2014-10-13 Thread Mh Mi
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

Re: [Wien] Max abs(L) in clmsum and vcoul

2014-10-13 Thread Peter Blaha
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

[Wien] Max abs(L) in clmsum and vcoul

2014-10-13 Thread John Rundgren
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

[Wien] WIEN2k_Error in LAPW2

2014-10-13 Thread Abel Fenta
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

[Wien] WIEN2k_Error in LAPW2

2014-10-13 Thread Abel Fenta
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

Re: [Wien] DMFT

2014-10-13 Thread Roberto Iglesias
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

Re: [Wien] DMFT

2014-10-13 Thread delamora
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 ˆ includes self-energy

Re: [Wien] rotdef problem

2014-10-13 Thread Peter Blaha
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

Re: [Wien] DMFT

2014-10-13 Thread Elias Assmann
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