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
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
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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
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'
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
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