[Wien] Error in lapw2 running DOS calculation in parallel mode reg.

2013-10-26 Thread Yedu Kondalu
Dear experts and users, I am running a DOS calculation after SCF using 4 x 8 (= 32 processors) in my HPC. While running the job with same 4 x 8 = 32 processors with a command x lapw2 -qtl -p in the script file. It ends with an error in Lapw2. The error is the following Error in LAPW2

[Wien] two questions about NMR calculations

2013-10-26 Thread Bing Zhou
Dear all, I try to decompose the magnetic shielding contributions into different energy windows, here I have two questions in running x_nmr_lapw: Question 1 is about the additivity of the NMR shielding contributions from different energy windows: I assume the summation for the shielding

[Wien] Suggest me any source documents about XMCD in wien2k steps.

2013-10-26 Thread Santu Baidya
Dear wien2k users, I am using wien2k version WIEN2k_12.1 to do XMCD and XAS calculation. I have found several ppts describing theoretical aspects connecting wien2k but I could not find technical details steps to do XAS and XMCD calculation in wien2k. Could anyone suggest me how can I learn XMCD

Re: [Wien] Suggest me any source documents about XMCD in wien2k steps.

2013-10-26 Thread Gavin Abo
I am using wien2k version WIEN2k_12.1 to do XMCD and XAS calculation. I have found several ppts describing theoretical aspects connecting wien2k but I could not find technical details steps to do XAS and XMCD calculation in wien2k. Could anyone suggest me how can I learn XMCD calculation in