Re: [Wien] wien2wannier interface

2015-03-11 Thread wasim raja Mondal
yes, but for newer version 1.0, I am using wplot2xsf. I have attached two file. On Tue, Mar 10, 2015 at 5:05 PM, Elias Assmann elias.assm...@gmail.com wrote: On 03/10/2015 10:09 AM, wasim raja Mondal wrote: *xsfAll.sh subdir_final* If you are using wien2wannier 1.0 now, note that

Re: [Wien] Problems with hybrid calculations: case.vectorhf_old file missing

2015-03-11 Thread Peter Blaha
Hi, Fabien Tranb already answered to you: For -hf you must set SCRATCH=./ You CANNOT USE /home/matstud/WIENSCRATCH/as scratch. In addition: run a small example first. (Something like MgO,.. maybe a 4 times larger cell of MgO (P instead of F in a 1x1x1 supercell) and find out the

Re: [Wien] wien2wannier interface

2015-03-11 Thread Kyohn Ahn
Hi, Mondal. Could you try to delete _ in the name of your files? for example.., [abc_qwe.vector] → [abcqwe.vector] I had a similar experience to you (for old version of w2wan). Have a nice day.! - Kyohn ___ Wien mailing list

Re: [Wien] wien2wannier interface

2015-03-11 Thread Elias Assmann
On 03/11/2015 07:24 AM, wasim raja Mondal wrote: wplot2xsf.py subdir_final 2 o.out I think wplot2xsf.py is still the pre-1.0 incarnation of wplot2xsf_lapw (as it is known in the new Wien2k distribution). Two suggestions if you want to use the new version now: * Remove the old wien2wannier

Re: [Wien] wien2wannier interface

2015-03-11 Thread wasim raja Mondal
Hi Kyhon, Just now I have solved the issue this way. Thanks a lot. Regards wasim On Wed, Mar 11, 2015 at 2:01 PM, Kyohn Ahn kyohn1...@gmail.com wrote: Hi, Mondal. Could you try to delete _ in the name of your files? for example.., [abc_qwe.vector] → [abcqwe.vector] I had

Re: [Wien] wien2wannier interface

2015-03-11 Thread Elias Assmann
Glad you could solve the problem. Could you clarify what happened? If a bug like this exists in the current version of wplot2xsf, I would like to fix it. Elias On 03/11/2015 09:33 AM, wasim raja Mondal wrote: Hi Kyhon, Just now I have solved the issue this way.

[Wien] TELNES Phosphorus L23 and L1 edge

2015-03-11 Thread massimiliano amato
Dear WIEN2k users, I want to calculate the EEL spectra of phosphorus. In particular, I would be interested in simulate the spectrum in the range between 120 and 220 eV, which should include both L23 (around 132 eV) and L1 (around 189 eV) edges. The problem is that with TELNES I can select only one

Re: [Wien] TELNES Phosphorus L23 and L1 edge

2015-03-11 Thread Kevin Jorissen
The small bump you are seeing in your L23 calculation is indeed NOT the L1 spectrum. You must calculate that separately. Each calculation of telnes calculates only excitations from the specified core state. There is no automated way. It seems easy enough to just calculate twice and add the