[Wien] Ghost band error
shamik chakrabarti
shamik15041981 at gmail.com
Mon Jul 13 07:08:23 CEST 2020
Dear Prof, Marks & Prof, Gavin,
Thank you so much for your reply.
It works fine with Rmt (P) = 1.5 & Rmt (O) =1,4. The calculation
converges smoothly.
Thanks once again.
with regards,
On Mon, 13 Jul 2020 at 00:02, Gavin Abo <gsabo at crimson.ua.edu> wrote:
> 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>
> 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
>>>>
>>>> _______________________________________________
>>>> 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
>
> _______________________________________________
> 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
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