[Wien] XC-functional Option 15 in version 16

[afiq radzwan]

Dear WIEN2K users,
I have upgraded wien2k version from 13 to 16 on a 32-core machine. Before
this in version 13, I was running using XC-functional option 15(EV-GGA) and
I want to run the same  XC-functiona in version 16 but its use different
format  in case.in0 to define XC-functional instead of numerical format. So
by referring to SWITCH_LIST.odt in SRC_lapw0, I defined the EV-GGA in my
case.in0  as shown below:-

TOT  EX_EV93 EC_PW91 VX_EV93 VC_PW91
(XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS)
NR2V      IFFT      (R2V)
  90  30  90    2.00  1    min IFFT-parameters, enhancement factor, iprint


But I tried to calculate the total DOS in version 16 using the same
structure(case.struct) with the same value of kpoint, rkmax and gmax as I
ran before in version 13, I cannot get the same band gaps in version 13.
Same goes to my bandstructure.

My questions are
1) Is it EV-GGA in option 15 in version 13 same in version 16?

2) is there any way to use the numerical format to define XC- functional as
in version 13?

I have SEARCHED the archives AND READ THE USERS GUIDE and the FAQ pages,
but I couldn't solve my problem.


Thanks and regards




Afiq Radzwan,
Doctor of philosophy(Physics) candidate
Department of Physics,
Faculty of Science,
Universiti Teknologi Malaysia,
81310 UTM Johor Bahru, JOHOR,
MALAYSIA.
afiq6 at live.utm.my afiqradzwan1992 at gmail.com
+601112108576
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