[Wien] energy and band gap difference between mbj+(SO) and mbj+SO

[tran at theochem.tuwien.ac.at]

Hi,

In principle the two procedures should lead to the same result.

Are the two calculations well converged with respect to the
scf iterations? Show us what you obtain when you do "grep :ENE" in the
scf files.

F. Tran

On Thursday 2019-02-28 16:14, fatima DFT wrote:

>Date: Thu, 28 Feb 2019 16:14:50
>From: fatima DFT <fatimadft5 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] energy and band gap difference between mbj+(SO) and mbj+SO
>
>Dear Wien2k Users,
>Greetings!
>
>I have done TB-mBJ calculation for a system.
>I performed mbj+SO in two different ways and found inconsistency in the total energy.
>
>1.
>done PBE scf
>saved pbe scf
>init_mbj_lapw
>run_lapw -p -i 1 -so -NI
>saved the calculations
>opted "0" to perform TB-mBJ
>run_lapw -p -ec 0.00001 -cc 0.0001 -so  -i 400 -NI
>
>Total ENE is -164802.17307670 Ry
>
>
>2. Done pbe scf
>saved pbe_scf
>init_mbj_lapw
>run_lapw -p -i 1  -NI
>saved the calculations
>opted "0" to perform TB-mBJ
>run_lapw -p -ec 0.00001 -cc 0.0001   -i 400 -NI
>
>saved mbj scf
>run_lapw -p -ec 0.00001 -cc 0.0001 -so   -i 400 -NI
>
>Total energy is : -164801.40491264 Ry
>
>
>The total energy difference between the two approaches is -.768 (Ry) ~10eV which is too much.
>
>Could someone please help me to understand why I am getting this difference?
>Which process is okay for mbj+SO calculation? or what is wrong in my calculations?
>
>Thanks in advance.
>
>Sincerely
>[cleardot.gif] Fatima
>
>