[Wien] Ghost band error

Laurence Marks laurence.marks at gmail.com
Sun Jul 12 19:41:37 CEST 2020


>From a quick test, the issue has nothing to do with the core leakage,
rather the small P RMTs. One approach (probably not the only one) is to use
a larger RMT for the P and smaller for the O.

On Sun, Jul 12, 2020 at 12:25 PM shamik chakrabarti <
shamik15041981 at gmail.com> 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
>>> <https://urldefense.com/v3/__https://drive.google.com/file/d/1CwHww6U2ChMU2QtxqtLga5lMpIJ6sGIB/view?usp=sharing__;!!Dq0X2DkFhyF93HkjWTBQKhk!BGz7gU8iVHD_LIFRqp54_MjCM_ewpScXQESV8k9KLL002kh7RAfyyqjt6FsNsjIN_8SXdw$>
>>> On 7/12/2020 9:07 AM, shamik chakrabarti wrote:
>>>
>>> Dear Prof. Gavin,
>>>
>>>                       I am using  wien 2k 19.1 & surprisingly I am not
>>> getting any error regarding core-leakage. (I have kept initial reduction of
>>> RMT to 0%) The output is as given below.
>>> Commandline: x lstart -up
>>> Program input is: "13 -6.0 "
>>>
>>>   SELECT XCPOT:
>>>   recommended: PBE    [(13) GGA of Perdew-Burke-Ernzerhof 96]
>>>                LDA    [( 5)]
>>>                WC     [(11)  GGA of Wu-Cohen 2006]
>>>                PBESOL [(19) GGA of Perdew etal. 2008]
>>>   SELECT ENERGY to separate core and valence states:
>>>   recommended: -6.0 Ry (check how much core charge leaks out of
>>> MT-sphere)
>>>   ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to
>>> select core state
>>> STOP LSTART ENDS
>>> 1.4u 0.0s 0:01.45 100.0% 0+0k 0+11872io 0pf+0w
>>>
>>> & during 1st iteration, it is showing the ghost band error
>>>
>>> with regards,
>>>
>>> On Sun, 12 Jul 2020 at 19:49, Gavin Abo <gsabo at crimson.ua.edu> wrote:
>>>
>>>> Probably you need to mention how you handled the core leakage issue
>>>> during initialization (init_lapw) of WIEN2k 19.2 since if that was not
>>>> addressed it might lead to the QTL error later during the scf:
>>>>
>>>> username at computername:~/wiendata/Li2NiPO4F_check$ 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
>>>> Wien at zeus.theochem.tuwien.ac.at
>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>> <https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!BGz7gU8iVHD_LIFRqp54_MjCM_ewpScXQESV8k9KLL002kh7RAfyyqjt6FsNsjLBMugi7w$>
>>>> SEARCH the MAILING-LIST at:
>>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>>> <https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!BGz7gU8iVHD_LIFRqp54_MjCM_ewpScXQESV8k9KLL002kh7RAfyyqjt6FsNsjL6iY4kJg$>
>>>>
>>>
>>>
>>> --
>>> 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
>>> <https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!BGz7gU8iVHD_LIFRqp54_MjCM_ewpScXQESV8k9KLL002kh7RAfyyqjt6FsNsjLBMugi7w$>
>>> SEARCH the MAILING-LIST at:
>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>> <https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!BGz7gU8iVHD_LIFRqp54_MjCM_ewpScXQESV8k9KLL002kh7RAfyyqjt6FsNsjL6iY4kJg$>
>>>
>>
>>
>> --
>> 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
>
> https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!BGz7gU8iVHD_LIFRqp54_MjCM_ewpScXQESV8k9KLL002kh7RAfyyqjt6FsNsjLBMugi7w$
> SEARCH the MAILING-LIST at:
> https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!BGz7gU8iVHD_LIFRqp54_MjCM_ewpScXQESV8k9KLL002kh7RAfyyqjt6FsNsjL6iY4kJg$
>


-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: www.numis.northwestern.edu/MURI
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20200712/68a467cf/attachment.html>


More information about the Wien mailing list