[Wien] Ghost band error

[Gavin Abo]

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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