[Wien] Issue in W2Web StructGen

Dear Peter, while preparing a VCA calculation I found a small issue with the structure generator in W2Web: when saving the structure, Z was rounded to one digit after dot. Example Z=26.25 was saved as 26.2 Z=26.75 was saved as 26.8 editing the file after saving from the struct gen, the

Re: [Wien] Warnings in TB-mBJ calculation but not in (LDA/GGA) calculation

Dear Prof. P. Blaha and L. Marks, Thank you so much your quick replies. We did not do any optimization/minimization of positions of atoms for the investigate compound. We performed on the scf followed by mBJ calculation. The calculation steps are as follows. 1. We have considered the

Re: [Wien] A small query

Dear Dr. Tran I just compared my lda calculation (for a ternary oxide compound) with mBJ and I got some doubts. I did converse lda calculation with these parameters. min -j run_lapw -p -I -i 80 -fc 1.0 -ec 0.1 -cc 0.0005 save_lapw -d lda then I run mBJ (0/1/2/3 options) for the follwing

Re: [Wien] A small query

Thank you Dr Tran. Kind regards Bhamu Dr. K. C. Bhamu (UGC-Dr. D. S. Kothari Postdoc Fellow) Department of Physics Goa University, Goa-403 206 India Mob. No. +91-9975238952 On Tue, May 24, 2016 at 5:48 PM, wrote: >

Re: [Wien] A small query

It's ok since it does not matter at all for the mBJ calculation where the files lda.* are located. It's only important to use save_lapw after the LDA calculation to avoid to mix the LDA and mBJ results in the same scf file. On Tuesday 2016-05-24 14:04, Dr. K. C. Bhamu wrote: Date: Tue, 24 May

Re: [Wien] Warnings in TB-mBJ calculation but not in (LDA/GGA) calculation

A small clarification. This :WARN arises from a useful addition by Peter to test the convergence of the core forces in lcore. If the RMTs are small, and for some reason with mBJ, there is a tail of the core wavefunction outside the RMTs. This would lead to small errors in the minimizations using

Re: [Wien] A small query

Dear Dr. Tran In addition to this query, my mail is just for your confirmation whether I did correct or not. I optimized atomic positions using lda. Then did "save_lapw -d lda" and run mbj as suggested in UG. I did not keep lda.scf for mBJ calculation and ran with "run_lapw -p" Does it correct or

Re: [Wien] Warnings in TB-mBJ calculation but not in (LDA/GGA) calculation

This warning concerns the forces which are used for the optimization of the position of atoms. So, I guess that you are optimizing the position of atoms, which should not be (and can not be) done with mBJ since mBJ is only a potential (no associated energy) that should be used only for band

Re: [Wien] Regarding extension in XAS energy window

Dear Eamon Thanks sir for your reply. Regards Sikander On Tue, May 24, 2016 at 2:17 AM, Eamon McDermott < eamon.mcderm...@tuwien.ac.at> wrote: > To increase the XSPEC energy window this far above E_F, you must first > include additional conduction band states, first by increasing EMAX, and >

Re: [Wien] Warnings in TB-mBJ calculation but not in (LDA/GGA) calculation

Dear sir, Here are the warning in the SCF file while running TB-mBJ calculation. grep -e :WARN *.scf :WARN FCORE for atom 1 not converged at RMT. Estimated inaccuracy: 0.1184 mRy/bohr :WARN FCORE for atom 2 not converged at RMT. Estimated inaccuracy: 0.3456 mRy/bohr :WARN FCORE for

Re: [Wien] Warnings in TB-mBJ calculation but not in (LDA/GGA) calculation

For which reason is there a warning? What is the message next to :WAR in case.scf? On Tuesday 2016-05-24 12:18, Yedu Kondalu wrote: Date: Tue, 24 May 2016 12:18:34 From: Yedu Kondalu Reply-To: A Mailing list for WIEN2k users To:

[Wien] Calculation of Electron Affinity and Work Function

Dear all, I want to calculate the Electron Affinity and the Work Function of compounds. How can one compute these two quantities using WIEN2k. -- best wishes Subhasis ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

[Wien] Warnings in TB-mBJ calculation but not in (LDA/GGA) calculation

Dear Prof. P. Blaha and wien2k users, We are doing electronic structure calculations for MX2 type compound. As a first step we performed the scf calculation and it is completed successfully without any warning in the total energy. As a next step, we did TB-mBJ calculation to get reliable band

Re: [Wien] Regarding extension in XAS energy window

To increase the XSPEC energy window this far above E_F, you must first include additional conduction band states, first by increasing EMAX, and possibly NBAND on the last line of case.in1, then re-run 'x lapw1' and 'x lapw2 -qtl' to regenerating your QTL files. By default, EMAX should be 1.5 Ry

[Wien] Regarding extension in XAS energy window

Dear Petr Blaha/All I am familiar with the XAS calculation and can plot only up to 20 eV. Now please someone guide me that how to increase the energy window up to 50 eV. Though I do the following changes in case.inxs the energy up to 50 eV, Broadening 0.5 Then x initxspec x tetra x tspec x lorentz