Re: [Wien] Exchange functional

2013-07-04 Thread wasim raja Mondal
Dear Tran Thanks for your reply. I am following what you told. I have done the following steps: (1) I have initialized calculation by init (2) I have run general scf using LDA (5) as exchane correlation. (3) After saving the calculation, I am going to initialized next calculation by typing

[Wien] Help for applying Hubbard U correction

2013-07-04 Thread Mamta Chauhan
Dear Wien2k users, I want to apply hubbard U correction in my calculations. Please help me and suggest me to apply hubbard u correction. Thanks and regards, mamta ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] Exchange functional

2013-07-04 Thread Gavin Abo
The init_hf_lapw script and template.in0_grr_hf symbolic link to the case.in0_grr_hf file in SRC_templates exists in Wien2k 13.1, but not in 12.1. If you are using 12.1, you have to follow a different set of instructions as described in the 12.1 userguide (see SRC directory of your

[Wien] The coming LAPW1.ERROR

2013-07-04 Thread Tuo Cai
Dear wien2k users, I have calculated a structure of 66atoms, however, after several decades SCFs, an error was coming in lapw1.error. The detailed error is followed as: ** Error in Parallel LAPW1 ** LAPW1 STOPPED at Fri Jul 5 08:33:04 CST 2013 ** check ERROR FILES! Error in LAPW1 'SELECT'

[Wien] How to distinguish the effect of GGA+U and mBJ-GGA in contour plot of electron

2013-07-04 Thread Zaid
Respected wien2k community members, I have obtained electron density contour plots along 001 plane calculated within GGA+U and mBJ-GGA. The figure is attached in the file. May anyone suggest how I can interpret the effect of GGA+U and mBJ-GGA in contour plot of electron density ? How to read