Re: [Wien] Help on Core hole calculations

Hi Thanks for your answer, I am aware it is a long text, sorry for that, I'll keep in mind for future mails. Thanks for the recommendation I'll try it, Prof. Blaha already replied to my questions. Best regards Israel On Friday, May 17, 2019, 6:39:01 AM GMT-6, delamora wrote: Estima

Re: [Wien] Bug in lapw2 -almd ?

Hello again, We tried this but it did not solve the problem. It seems as if there is something wrong with how the alm_buf, blm_buf etc are handled. So we keep working on it. Cheers Den tors 2 maj 2019 kl 13:27 skrev Gary Amini : > Thank you! > We will try it and report back! > > Best regards, >

[Wien] Help on Core hole calculations

Estimado Israel, You make long questions, and people do not read them What about this cell R LATTICE,NONEQUIV.ATOMS: 3 161_R3c 9.519303 9.519303 26.005203 90.00 90.00120.00 ATOM -1: X=0.1450 Y=0.1450 Z=0.1450 Fe1NPT= 781 R0=0.5000 RMT= 1.97Z:

Re: [Wien] In the calculation of elastic properties why ​​​​​rhombohedral lattice parameter needs same k-mesh as used in pristine case

Dear Luis, init_lpaw did not rotate the cell. Anyway, I could break the loop and it took the uniform mesh that I used in the pristine case. But I still want to know the reason. regards Bhamu On Fri, May 17, 2019 at 5:17 PM Luis Ogando wrote: > Dear Bhamu, > > Please, check if init_lpaw d

Re: [Wien] In the calculation of elastic properties why ​​​​​rhombohedral lattice parameter needs same k-mesh as used in pristine case

Dear Bhamu, Please, check if init_lpaw did not rotate your cell. Perhapes 18.184512 is now at y axis, b parameter. All the best, Luis Em sex, 17 de mai de 2019 às 07:49, Dr. K. C. Bhamu escreveu: > Dear Wien2k users, > > I am running a cubic (F) system having a=b=c=10.446600

[Wien] In the calculation of elastic properties why ​​​​​rhombohedral lattice parameter needs same k-mesh as used in pristine case

Dear Wien2k users, I am running a cubic (F) system having a=b=c=10.446600Bohr. The default k-mesh size is 14 14 14 (3000kpt in FBZ). I applied tetragonal and rhombohedral strain on optimized lattice parameters (on above a,b,c) and the resultant strained a/b/c are 10.429247/ 10.429247/10.481393 Boh

Re: [Wien] Help on Core hole calculations

I have read some of the discussions in the mailing list (https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11037.html) and somewhere else but I couldn’t find some useful information to solve my doubts; I actually got more confused. I am doing core hole calculations for alpha-Fe2O