[Wien] Ghost band error
Gavin Abo
gsabo at crimson.ua.edu
Sun Jul 12 20:32:16 CEST 2020
I would suggest referring to previous advice given in the mailings list.
For example, there are different ways in which core leakage might need
to be addressed:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19495.html
You might try swapping the RMT of O and P atoms:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18031.html
Li 1.56
Ni 2.05
P 1.36
O 1.52
F 1.88
Since your RMT of Li, Ni, P, O, and F are of various sizes and some are
on the side of being small, you probably have one of those calculations
that more difficult to setup and converge:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09842.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11853.html
This might be common problem [
http://susi.theochem.tuwien.ac.at/reg_user/faq/qtlb.html ] when working
with structures having P with a small RMT:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01534.html
If I read correctly, -9.2 instead -6.0 as the separation energy in
lstart and removal of a second l=0 line in case.in1 for handling P with
a small RMT was used in the thread of posts at:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11933.html
On 7/12/2020 11:24 AM, shamik chakrabarti wrote:
> 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 <mailto: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
> <mailto: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
>> <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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>> 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
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> SEARCH the MAILING-LIST at:
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>
>
>
> --
> 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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