[Wien] Error in lapw2 running DOS calculation in parallel mode reg.
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 'LAPW2' - can't open unit: 30 'LAPW2' -filename: KP.energy_5 Please suggest me how to rectify above error ? Thanks in advance Regards Yedukondalu ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] two questions about NMR calculations
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 contributions from each different energy windows should be equal to the total chemical shielding calculated. However, it seems not the case, i.e., the summation did not add up to the total shielding calculated, am I right or did I miss something? Questions 2 is simply about the energy unit used for energy windows: there are two energy units (eV and Ry) for DOS map, however, what is the default energy unit in running x_nmr_lapw -emin xx -emax yy? Thank you in advance! Bing ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Suggest me any source documents about XMCD in wien2k steps.
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 calculation in wien2k. Thanks. Santu Baidya SRF, CMPMS SNBNCBS Kolkata-700098 *The happiest people do not always have the best of all,* * they simply appreciate what they find on their way!!! SANTU * ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Suggest me any source documents about XMCD in wien2k steps.
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 wien2k. There is an XMCD procedure in section 8.15 of the UG [http://www.wien2k.at/reg_user/textbooks/usersguide.pdf], but you will also likely what to read section 8.8 in the UG on the JOINT program. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
