[Wien] Ghost band error

[shamik chakrabarti]

Dear Prof. Gavin,

                      I am using  wien 2k 19.1 & surprisingly I am not
getting any error regarding core-leakage. (I have kept initial reduction of
RMT to 0%) The output is as given below.
Commandline: x lstart -up
Program input is: "13 -6.0 "

  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
1.4u 0.0s 0:01.45 100.0% 0+0k 0+11872io 0pf+0w

& during 1st iteration, it is showing the ghost band error

with regards,

On Sun, 12 Jul 2020 at 19:49, Gavin Abo <gsabo at crimson.ua.edu> wrote:

> 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
>
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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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