[Wien] XC-functional Option 15 in version 16

[Fecher, Gerhard]

What just repeats last weeks the discussion with Fatima.



Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von tran at theochem.tuwien.ac.at [tran at theochem.tuwien.ac.at]
Gesendet: Sonntag, 21. Mai 2017 13:42
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] XC-functional Option 15 in version 16

I have just tested that for diamond and I got the same
band gap with versions 13 and 16 of WIEN2k.

Can you grep for :POT and :GAP in both case.scf:
grepline :POT "case.scf" 1
grepline :GAP "case.scf" 1

FT

On Sunday 2017-05-21 13:14, afiq radzwan wrote:

>Date: Sun, 21 May 2017 13:14:40
>From: afiq radzwan <afiqradzwan1992 at gmail.com>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>Subject: [Wien] XC-functional Option 15 in version 16
>
>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
>
>