[Wien] XC-functional Option 15 in version 16

[fatima DFT]

Dear Prof. Gerhard

This thread is here:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15803.html

I can confirm that the option 15 is giving results in the vicinity of
the reported. I just initialised the case and updated the option 15 in
case.in0 and then proceeded for scf.

But I still have some query on my follow-up email to the mailing list.


On Sun, May 21, 2017 at 8:02 PM, Fecher, Gerhard <fecher at uni-mainz.de> wrote:
> 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
>>
>>
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