Re: [Wien] intra-band contribution

2016-06-30 Thread emami seyyed amir abbas
Dear Gavin Thanks a lot for your reply. I check that previous post. But as i understand when we set the "number of choices" equal to 2  we can add two plasma frequencies in .inkram but this compound is a cubic and "number of choices" should be 1. In half metals each spin have a different band

[Wien] Reagrding Van Der Waals Interactions

2016-06-30 Thread sikander Azam
Dear all In wien2k calculations do we include the Van Der Waals Interactions? if not then why. Regards Azam ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

Re: [Wien] Error coming from .timeso_X

2016-06-30 Thread Lyudmila Dobysheva
29.06.2016 22:07, Maciej Polak wrote: I'm curious though, how does it get there? I am not a specialist in commands of shell, but there are several commands writing their output to .timeso in lapwsopara, for example: (cd $PWD;$t $exe ${def}_${loop}.def;rm -f .lock_$lockfile[$p])

Re: [Wien] Problem with x w2w -so -up (wien2wannier)

2016-06-30 Thread Elias Assmann
Dear Wen Fong Goh, Sorry for the delayed reply, and thank you for the report both here and on GitHub. Since this problem has become a recurring issue, I will continue the discussion here, where more users are likely to see it. On 06/01/2016 01:43 AM, Wen Fong Goh wrote: > Hi, I know this issue

Re: [Wien] Error in wien2wannier for spin orbit coupling case

2016-06-30 Thread Niraj Aryal
Dear Elias Thank you for your reply. This is full error message I get when I run x w2w -up -so -p forrtl: severe (39): error during read, unit 9, file /home/aryal/work_wein2k/lapw/Zr2Te2P/wannier/./wannier.vectorsoup_1 Image PCRoutineLine Source w2wc

Re: [Wien] Error in wien2wannier for spin orbit coupling case

2016-06-30 Thread wasim raja Mondal
Dear Niraj, Have you change symmetry operation 1 before running init_w2w? Thanks wasim On Thu, Jun 30, 2016 at 11:34 PM, Niraj Aryal wrote: > Dear Elias > Thank you for your reply. > This is full error message I get when I run x w2w -up -so -p > > forrtl: