Re: [Wien] new SG, increased k-points and simultaneous calculations in elastic package

Try to follow the steps of 3 differents packages to calculate the elastic properties in the following link and compare with the results in the blog. https://wien2k-algerien1970.blogspot.com/2016/09/summarization-of-calculation-of-elastic.html Good Luck

Re: [Wien] warning show during scf cycle. (WARNING: VX .gt. +1.0)

You don't need to care about this message. It is just for information and has no effect on your results. On 11/14/2017 06:12 PM, AJAY SINGH VERMA wrote: Dear Sir When i run scf cycle during lapw 0 calculation an error *WARNING: VX .gt. +1.0 is occur. *This error is present in every cycle

Re: [Wien] qtlb erro of Ba

To strengthen Peter's statement slightly, NEVER use -in1new with MSR1a. This is almost guaranteed to fail badly. On Tue, Nov 14, 2017 at 2:59 AM, Peter Blaha wrote: > As mentioned in the UG -in1new is potentially unsave. If problems > occur with -in1new, switch

Re: [Wien] QTL WARN differ between lapw2 and lapw2 -qtl

> 1) Why "x lapw2" and "x lapw2 -qtl" show a different warning? because x lapw2 calculates only occupied states, while x lapw2 -qtl also includes all unoccupied states in you energy window. The first :WAR is probably negligible. You don't show us your in1 nor the relevant part of the

[Wien] Effective mass calculation

Dear Sirs, I’m having some trouble calculating the effective mass using the results from the band structure, so I’m going to explain the procedure that I tried. First I compared the band structure with previous simulations and experimental results and it is correct. Looking into the file

Re: [Wien] IFFT-parameters and Ef in in1

Start over again in fresh directories. You must have done something very wrong. I don't quite understand how you get "1.0" and "2.0" into your case.in0 files ??? With IFFT parameters I meant: either leave IFFT-parameters at the default, which means a factor of 2 at the end (except you have

Re: [Wien] QTL WARN differ between lapw2 and lapw2 -qtl

1) Why "x lapw2" and "x lapw2 -qtl" show a different warning? because x lapw2 calculates only occupied states, while x lapw2 -qtl also includes all unoccupied states in you energy window. The first :WAR is probably negligible. You don't show us your in1 nor the relevant part of the

Re: [Wien] qtlb erro of Ba

As mentioned in the UG -in1new is potentially unsave. If problems occur with -in1new, switch back by using -in1orig Most likely the problem comes because in the Ba atom the semicore Ba 5p state is rather high in energy and comes close to the E-parameter for Ba 6p. The 2 lines for the l=1