[Wien] (no subject)
Hello all, can I get help to install wien2k code in macbook pro M1 chip? It shows error in compiling and installation. Packages used in linux installation arenot working in macbook. Shalika, Tribhuvan University ___ 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] Ca2CrOsO6
Thank you for the response ,sir. Actually I am doing with LDA and GGA on Ca2CrOsO6 compounds and facing the spin disorder problem . when I provide different magnetic configuration like ,uddu,udud ,uudd to run scf cycle ,after some itiration its spin changes automatically and gives same minimum energy after convergence . So it being difficult to find the most stable state . Why this happens? LDA+U Or fsm is recommended ? Should I do for all configuration to find most stable state ? Shalika PhD scholar Tribhuvan university ___ 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] Spin changes
Dear wien2k users, when I provide different magnetic configuration like ,uddu,udud ,uudd to run scf cycle ,after some itiration its spin changes automatically and gives same minimum energy after convergence . So it being difficult to find the most stable state .. Why this happens and how to remove it? ___ 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] Optimization of monoclinic structure
Dear all, Thank you for your suggestions . Now I have a bit confusion like while optimizing monoclinic structure does A, B,C,and GAMMA changes at the same time or we need to do them separately? Also while running optimization, after first cycle it shows ERROR and stops running. LIKE THIS.. 46.9u 0.0s 0:47.75 98.4% 0+0k 3696+40656io 12pf+0w 1.3u 0.0s 0:01.59 89.3% 0+0k 73552+35336io 6pf+0w clmextrapol_lapw has generated a new RELAX.clmdn hup: Command not found. changing RELAX.in2c changing RELAX.in2_ls changing RELAX.in2_st changing RELAX.in2_sy LAPW0 END SELECT - Error > stop error ERROR status in RELAX_mon1.00 I Want some more suggestions to resolve this problem sir. ___ 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] relaxation
Hi sir, I want to learn the steps optimisation of monoclinic crystal ? ___ 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
