[Wien] Ghost band error
Gavin Abo
gsabo at crimson.ua.edu
Sun Jul 12 18:00:08 CEST 2020
It might only show that in a terminal. Are you using w2web, are the
warnings in the Li2NiPO4F_check.outputst file?
1. In w2web, click on "command line" under Execution in the left menu.
2. In the "Execute a command line" box, type: grep WARNING *.outputst
3. Click the Run button
Does it show any "CORE electron leak out of MT-sphere" warnings then?
Try referring to screenshots in temporary file
at:https://drive.google.com/file/d/1CwHww6U2ChMU2QtxqtLga5lMpIJ6sGIB/view?usp=sharing
On 7/12/2020 9:07 AM, shamik chakrabarti wrote:
> 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
> <mailto: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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