[Wien] Error in 2nd iteration

[shamik chakrabarti]

Dear Prof. Blaha & all,

                         I may have solved the problem by following the FAQ
on the wien2k website. I have reduced the mixing parameter to 0.05 & have
changed the scheme to PRATT. It has already run for 3 cycles without
showing any error.  As advised in FAQ I will change the scheme to MSEC1
after a few iterations to reach the final convergence.

with regards,

On Sat, 20 Mar 2021 at 23:29, shamik chakrabarti <shamik15041981 at gmail.com>
wrote:

> 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
>> WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
>> -------------------------------------------------------------------------
>>
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>
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
>


-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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