[Wien] Ghost band error

[shamik chakrabarti]

Dear Prof. Gavin,

                The problem is solved by changing Rmt of P to 1.45.

Thank you so much!

with regards,

On Sat, 18 Sept 2021 at 20:27, Gavin Abo <gabo13279 at gmail.com> wrote:

> You might want to check what value you used for -ecut as I noticed a
> WARNING from lstart of WIEN2k 21.1 if the default value of -6.0 is used:
>
> username at computername:~/Desktop/test/LFP_opt$ ls
> LFP_opt.struct
> username at computername:~/Desktop/test/LFP_opt$ init_lapw -b -ecut -6.0
> ...
>  next is lstart
>   SELECT XCPOT:
>   recommended: PBE    [(13) GGA of Perdew-Burke-Ernzerhof 96]
>                LDA    [( 5)]
>                WC     [(11)  GGA of Wu-Cohen 2006]
>                PBESOL [(19) GGA of Perdew etal. 2008]
>   SELECT ENERGY to separate core and valence states:
>   recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
>   ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to
> select core state
> STOP LSTART ENDS
> WARNING:   0.057 P    CORE electrons leak out of MT-sphere !!!!
> :WARNING:     0.057  P    CORE electrons leak out of MT-sphere !!!!
> :WARNING: touch .lcore and run scf-cycle with core density superposition
> :WARNING: Or: rerun lstart with lower E-core separation energy
> :WARNING:     ORBITAL:  2P*    -9.172    -9.141
> :WARNING:     ORBITAL:  2P     -9.104    -9.074
>  file .lcore created, scf-cycle with core-density superposition !
> ...
>
> I see that your struct has P and O atoms.  The ghostbands error your
> encountering might be a common problem with struct files having those
> atoms.  You might want to search past posts to see if they can help with
> that such as at the two links:
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20276.html
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18031.html
>
> On 9/18/2021 4:37 AM, shamik chakrabarti wrote:
>
> Dear Wien2k users,
>
>                  I want to run a volume optimization for LiFePO4. However,
> at the first iteration it shows a Ghost Band error. I have attached the
> struct file (both initial & -2% decreased volume struct) herewith this mail.
>
> Thanks in advance.
>
> with regards,
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
>
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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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