[Wien] Ghost band error
shamik chakrabarti
shamik15041981 at gmail.com
Sun Jul 12 19:24:48 CEST 2020
Dear Prof. Gavin,
I am sorry for the previous reply. Yes, after,
grep WARNING *.outputs the following warnings appeared
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* -9.172 -9.141
:WARNING: ORBITAL: 2P -9.104 -9.074
WARNING: 0.038 P CORE electrons leak out of MT-sphere !!!!
Should I go for touch .lcore now...
with regards,
On Sun, 12 Jul 2020 at 21:48, shamik chakrabarti <shamik15041981 at gmail.com>
wrote:
> I am using w2web. After following your suggestion, I got the
> following message in w2web page.
>
> Commandline: : grep WARNING *.outputst
> Program input is: ""
>
>
> Execute another command line:
>
>
> Type of execution:
>
> Also, in case.outputst there is no warning message displayed.
>
> with regards,
>
> On Sun, 12 Jul 2020 at 21:30, Gavin Abo <gsabo at crimson.ua.edu> wrote:
>
>> 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> 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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>>> Wien mailing list
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>>> SEARCH the MAILING-LIST at:
>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>>
>>
>>
>> --
>> Dr. Shamik Chakrabarti
>> Research Fellow
>> Department of Physics
>> Indian Institute of Technology Patna
>> Bihta-801103
>> Patna
>> Bihar, India
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
>
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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