[Wien] Ghost band error

[Gavin Abo]

Probably you need to mention how you handled the core leakage issue 
during initialization (init_lapw) of WIEN2k 19.2 since if that was not 
addressed it might lead to the QTL error later during the scf:

username at computername:~/wiendata/Li2NiPO4F_check$ ls
Li2NiPO4F_check.struct
username at computername:~/wiendata/Li2NiPO4F_check$ init_lapw -s lstart
  next is lstart
  next is lstart
  CREATE A NEW Li2NiPO4F_check.inst FILE with PROPER ATOMS
  If necessary specify switches for instgen_lapw (or press ENTER):
  -up (default)   -dn   -nm (non-magnetic)   -ask
-nm
  15 Atoms found:  with labels Li   Li   Li   Ni   Ni   P    P O    O    
O    O    O    O    F    F
generate atomic configuration for atom 1 : Li
generate atomic configuration for atom 2 : Li
generate atomic configuration for atom 3 : Li
generate atomic configuration for atom 4 : Ni
generate atomic configuration for atom 5 : Ni
generate atomic configuration for atom 6 : P
generate atomic configuration for atom 7 : P
generate atomic configuration for atom 8 : O
generate atomic configuration for atom 9 : O
generate atomic configuration for atom 10 : O
generate atomic configuration for atom 11 : O
generate atomic configuration for atom 12 : O
generate atomic configuration for atom 13 : O
generate atomic configuration for atom 14 : F
generate atomic configuration for atom 15 : F
 >   lstart    (08:05:05)   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]
13
   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
-6.0
STOP LSTART ENDS
3.9u 0.0s 0:10.78 37.1% 0+0k 0+11808io 0pf+0w
WARNING:   0.038 P    CORE electrons leak out of MT-sphere !!!!
:WARNING:     0.038  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*    -9.194    -9.194
:WARNING:     ORBITAL:  2P     -9.126    -9.126
WARNING:   0.038 P    CORE electrons leak out of MT-sphere !!!!
        check Li2NiPO4F_check.outputst how much core charge leaks out
        if you continue, file .lcore will be created and the scf-cycle
        will be run with core-density superposition
        alternatively you can rerun lstart with a smaller ECORE
-----> continue with kgen or edit the Li2NiPO4F_check.inst file and 
rerun lstart (c/e)

On 7/12/2020 7:38 AM, shamik chakrabarti wrote:
> Dear Wien2k users,
>
>                            I am trying to run a calculation of 72 
> atomic unit cell & it shows Ghost band error at the first iteration.
>
> In SCF2 file the following line indicates the error;
>
> :WARN : QTL-B value eq.9283.65 in Band of energy  -3.30070  ATOM=    7 
>  L=  0
>
> :WARN : You should change the E-parameter for this atom and L-value in 
> case.in1 (or try the -in1new switch)
>
>
> I am attaching the struct file herewith this mail.
>
> Looking forward to hearing from you.
>
> with regards,
> -- 
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20200712/f6bac379/attachment.html>