Re: [Wien] semicore band range too large

2014-10-14 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

Re: [Wien] WIEN2k_Error in LAPW2

2014-10-14 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

2014-10-14 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

[Wien] Extraction of optimized lattice parameters using Simultaneous Optimization with option 6

2014-10-14 Thread Shafqat Hussain Shah
Dear All I have trouble in extracting the optimized lattice parameters (a,b c) from my optimized structures using option 6 plus MSR1a. My system of interest has an orthorhombic structure. I want to simultaneously optimize its volume and internal atomic positions. I have used option 6 (with number

Re: [Wien] Extraction of optimized lattice parameters using Simultaneous Optimization with option 6

2014-10-14 Thread Peter Blaha
The optimization of 3 lattice parameters in wien2k is quite some work and requires large computational effort. To use just 10 structures is the minimal requirement to determine 10 fit-parameters. Usually, such a solution will suffer from the smallest numerical noise and not give accurate

[Wien] BoltzTraP Code ( version 1.2.5 ) getting graphics for thermoelectric properties

2014-10-14 Thread ayhan aykara
Dear Wien2k Users , I downloaded BoltzTrap Code ( version 1.2.5 ) and set up it. But how can I get the graphics for example Seebeck coefficient , figure of merit ( Z ) and the other properties ? If you are insterested with this subject , please help me , I will be grateful who answer me . Best

Re: [Wien] semicore band range too large

2014-10-14 Thread Mh Mi
Dear Dr.Blaha, In 3nd volume of volume optimize calculation, wien2k get semicore error again.In my calculations RKmax=9 , Kpoint=1000 and ex-co potential is PBE-08. For use full diagonalization what do I do?I'm attaching my struct and in1 and scf1 files. Best wishes, Leyla This happens if: a)

Re: [Wien] BoltzTraP Code ( version 1.2.5 ) getting graphics for thermoelectric properties

2014-10-14 Thread Gavin Abo
In the BoltzTrap code file, see Table 1.2 in UserGuide.pdf. For example, you should see that the Seebeck coefficient (S) will be in column 5 of case.trace. You can create a graphic of the data in your favorite graph program like Origin, Excel, etc. An example was also given before using

Re: [Wien] semicore band range too large

2014-10-14 Thread Peter Blaha
I used your struct file, init -b -rkmax 8 run save rkm_8 edit case.in1c and increase rkmax to 9 run no problems. Maybe you start out first with a smaller rkmax and only in a second round increase it to 9 On 10/14/2014 02:13 PM, Mh Mi wrote: Dear Dr.Blaha, In 3nd volume of volume optimize

Re: [Wien] semicore band range too large

2014-10-14 Thread Mh Mi
Dear Dr.Blaha, I am extremely grateful for your help, just your calculations are done to optimize the volume? On Tuesday, October 14, 2014 5:33 PM, Peter Blaha pbl...@theochem.tuwien.ac.at wrote: I used your struct file, init -b -rkmax 8 run save rkm_8 edit case.in1c and increase

Re: [Wien] rotdef problem

2014-10-14 Thread Oliver Albertini
Yes, that seems to be running now with toler=1.d-5, thanks! Excerpts from Peter Blaha's message of 2014-10-13 07:41:21 -0400: 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

Re: [Wien] semicore band range too large

2014-10-14 Thread Peter Blaha
No. I was just using the struct file you included. On 10/14/2014 04:17 PM, Mh Mi wrote: Dear Dr.Blaha, I am extremely grateful for your help, just your calculations are done to optimize the volume? On Tuesday, October 14, 2014 5:33 PM, Peter Blaha pbl...@theochem.tuwien.ac.at wrote: I

Re: [Wien] DMFT

2014-10-14 Thread delamora
Yes, in these lectures you mention DMFT just after mentioning wannier90 Also, in the history of wannier90 there is a mention of DMFT Thank you for your reply By the way, it seems that the w2dynamics seems to be a package that is still in construction.

[Wien] Error in elastic properties calculations

2014-10-14 Thread Qasim Mahmood
After completion of SCF when do inilization in terminal for magnetic material, what command we should do below like -up or etc. when I give the command -up and select the spinpolarization, command not found appeared as shown below and after running error in lapw1 occur. for magnetic material what

Re: [Wien] Error in elastic properties calculations

2014-10-14 Thread Gavin Abo
In order for you to answer that, you have to know what the magnetic material is (Fe, NiO, NiFe, ...) and what 'initial' spin configuration it has (ferromagnetic, antiferromagnetic, ...). The -ask is usually chosen, since it allows for the specification of any linear configuration (note: