[Wien] Question about RMT and meaning of optimze.job

2013-04-15 Thread s-taro
Dear users I am running wien version wien2k-12. I have 2 questions. First, when I change the RMT value, calculation results of energy and volume are changed. Does RMT value affect the calculation result? Since I have read the literature which says RMT only affects the speed of the calculation

[Wien] Assignment of session ID for w2web

2015-06-27 Thread s-taro
Dear people in WIEN2k community, after updating the WIEN2k code in my machine, I can not find the previously stored sessions in the welcome page of w2web, while the corresponding folders and files are all remaining. The cause should be that the files in "sessions" folder under the ".w2web" wer

[Wien] Difference in DOS (LDA+U) between ver.09.1 and ver.14.2

2015-09-08 Thread s-taro
Dear Wien users, I calculated DOS of a perovskite-type oxide, LaCoO3(R-3C). For simple spin-polarized calculation, I got substantially the same DOS output with WIEN2k ver.09.1 and ver.14.2 using the same input parameters. But when I used LDA+U(SIC) method to improve the description of Co 3d ele

[Wien] Difference in DOS (LDA+U) between ver.09.1 and ver.14.2

2015-09-17 Thread s-taro
Dear Wien users, I calculated DOS of a perovskite-type oxide, LaCoO3(R-3C). For simple spin-polarized calculation, I got substantially the same DOS output with WIEN2k ver.09.1 and ver.14.2 using the same input parameters. But when I used LDA+U(SIC) method to improve the description of Co 3d ele