[Wien] Error in 2nd iteration

[shamik chakrabarti]

Dear Prof. Blaha,

                     I was trying to simulate the voltage for the reaction
LiCrTiO4 to Li2CrTiO4. I did GGA+U (with U for both Cr & Ti). However, I
did not achieve the desired voltage. The voltage is coming out to be ~1 V
using GGA+U while the experimental value is 1.4-1.5 V. In this regard what
is your advice?

I am also curious to know why you advised that this is not a B3LYP problem?

Looking forward to your esteemed suggestions.

with regards

On Sat, 20 Mar 2021 at 22:19, Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> I checked the files you sent in the large emails.
>
> This is NOT a B3LYB calculation  (I was curious anyway because of the
> large cell)
>
> The scf1up file shows;
>
> LDA+U potential       added for atom type  9 L=  2 spin up
> and all other TM atoms.
>
> So what are you really doing ??
>
> Did you run a normal GGA calculation first ??
>
> Am 20.03.2021 um 12:20 schrieb shamik chakrabarti:
>
> Dear Wien2k users,
>
> I am running a simulation on a compound (str file attached) with B3LYP. It
> shows error (as given below) at the 2nd cycle of the iteration
> 'SELECT' - no energy limits found for atom  10  L= 0
>
>  'SELECT' - E-bottom   -1.47145   E-top -200.00000
>
> I am attaching the struct file herewith this mail.
>
> Looking forward to your reply.
>
> with regards
> --
>
>
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
>
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> --
> -----------------------------------------------------------------------
> Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-158801165300
> Email: peter.blaha at tuwien.ac.at
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-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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