[Wien] Convergence problem in mbj potential calculation
shamik chakrabarti
shamikphy at gmail.com
Tue Jun 13 17:19:33 CEST 2017
Dear Laurence,
The output of check command is :
checking .running.5782.kbiswasw2.1306200934: lapw1
wien2k 5782 11131 0 20:09 ? 00:00:00 /bin/csh -f
/home/wien2k/Wien2k_5_7_2015/WIEN2k/x lapw1 -dn
wien2k 5795 5782 99 20:09 ? 00:01:04
/home/wien2k/Wien2k_5_7_2015/WIEN2k/lapw1 dnlapw1.def
I am also sending the struct file herewith this mail for your consideration.
with regards,
On Tue, Jun 13, 2017 at 3:24 PM, Laurence Marks <L-marks at northwestern.edu>
wrote:
> It is impossible to help without more information:
> a) What is the output of the Check command?
> b) What are the RMTs etc, struct
>
> ---
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought", Albert Szent-Gyorgi
> http://www.numis.northwestern.edu
> Corrosion in 4D http://MURI4D.numis.northwestern.edu
> Partner of the CFW 100% gender equity project, www.cfw.org/100-percent
> Co-Editor, Acta Cryst A
>
>
> On Jun 13, 2017 03:46, "shamik chakrabarti" <shamikphy at gmail.com> wrote:
>
> Dear Gerhard,
>
> Yes I have done the simulation for the same structure with
> PBE & it converges at around 50 cycles (i.e. it has reached the convergence
> criteria cc=0.0001 & ec=0.0001).
>
> My structure is correct as it is giving the same xrd as the experimental
> xrd.
>
> Should I just stop the simulation & starts with MSR1 mixing scheme by
> removing broyden files.
>
> Looking forward to your advice in this regard.
>
> with regards,
>
> On Tue, Jun 13, 2017 at 2:08 PM, Fecher, Gerhard <fecher at uni-mainz.de>
> wrote:
>
>> I do not have much experience with mBJ
>> such an oscillating type of the values I usually observe if I have a "bad
>> integration", that is usually a too low number of k-points
>>
>> did you do a calculation with PBE and was there a similar behavior ?
>>
>> and as usual, are you sure that your structure is correct ?
>>
>> Ciao
>> Gerhard
>>
>> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
>> "I think the problem, to be quite honest with you,
>> is that you have never actually known what the question is."
>>
>> ====================================
>> Dr. Gerhard H. Fecher
>> Institut of Inorganic and Analytical Chemistry
>> Johannes Gutenberg - University
>> 55099 Mainz
>> and
>> Max Planck Institute for Chemical Physics of Solids
>> 01187 Dresden
>> ________________________________________
>> Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von
>> shamik chakrabarti [shamikphy at gmail.com]
>> Gesendet: Dienstag, 13. Juni 2017 09:53
>> An: A Mailing list for WIEN2k users
>> Betreff: Re: [Wien] Convergence problem in mbj potential calculation
>>
>> Dear Gerhard,
>>
>> I have reached the convergence up to; cc=1.91 & ec=0.23
>> gap is coming for the last ten cycles as;
>>
>>
>> :GAP : -99999. Ry = -9999. eV ( metallic )
>> :GAP : -99999. Ry = -9999. eV ( metallic )
>> :GAP : 0.0126 Ry = 0.172 eV (provided you have a proper k-mesh)
>> :GAP : 0.0273 Ry = 0.371 eV (provided you have a proper k-mesh)
>> :GAP : -99999. Ry = -9999. eV ( metallic )
>> :GAP : -99999. Ry = -9999. eV ( metallic )
>> :GAP : 0.0126 Ry = 0.172 eV (provided you have a proper k-mesh)
>> :GAP : 0.0273 Ry = 0.371 eV (provided you have a proper k-mesh)
>> :GAP : -99999. Ry = -9999. eV ( metallic )
>> :GAP : -99999. Ry = -9999. eV ( metallic )
>>
>>
>> with regards,
>>
>> On Tue, Jun 13, 2017 at 12:01 PM, Fecher, Gerhard <fecher at uni-mainz.de
>> <mailto:fecher at uni-mainz.de>> wrote:
>> and what values did you reach for charge and energy convergence ?
>>
>> maybe the number of k-points is too small to reach your cc.
>>
>> is the gap stable or does it still change much between the scf cycles ?
>>
>>
>> Ciao
>> Gerhard
>>
>> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
>> "I think the problem, to be quite honest with you,
>> is that you have never actually known what the question is."
>>
>> ====================================
>> Dr. Gerhard H. Fecher
>> Institut of Inorganic and Analytical Chemistry
>> Johannes Gutenberg - University
>> 55099 Mainz
>> and
>> Max Planck Institute for Chemical Physics of Solids
>> 01187 Dresden
>> ________________________________________
>> Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at<mailto:wien-bounces
>> @zeus.theochem.tuwien.ac.at>] im Auftrag von shamik chakrabarti [
>> shamikphy at gmail.com<mailto:shamikphy at gmail.com>]
>> Gesendet: Dienstag, 13. Juni 2017 08:14
>> An: A Mailing list for WIEN2k users
>> Betreff: Re: [Wien] Convergence problem in mbj potential calculation
>>
>> Dear Gerhard,
>>
>> Convergence criteria is : CC=0.0001, ec=0.0001
>> 8 atoms , K-points = 125, rk max=7
>>
>> with regards,
>>
>> On Tue, Jun 13, 2017 at 11:35 AM, Fecher, Gerhard <fecher at uni-mainz.de
>> <mailto:fecher at uni-mainz.de><mailto:fecher at uni-mainz.de<mailto:fecher@
>> uni-mainz.de>>> wrote:
>> No answer possible, without knowing your convergence criteria
>> are they just too tight ?
>>
>> Number of k-points too small ? rkmax ? number of atoms ?
>>
>> Ciao
>> Gerhard
>>
>> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
>> "I think the problem, to be quite honest with you,
>> is that you have never actually known what the question is."
>>
>> ====================================
>> Dr. Gerhard H. Fecher
>> Institut of Inorganic and Analytical Chemistry
>> Johannes Gutenberg - University
>> 55099 Mainz
>> and
>> Max Planck Institute for Chemical Physics of Solids
>> 01187 Dresden
>> ________________________________________
>> Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at<mailto:wien-bounces
>> @zeus.theochem.tuwien.ac.at><mailto:wien-bounces at zeus.theoch
>> em.tuwien.ac.at<mailto:wien-bounces at zeus.theochem.tuwien.ac.at>>] im
>> Auftrag von shamik chakrabarti [shamikphy at gmail.com<mailto:sh
>> amikphy at gmail.com><mailto:shamikphy at gmail.com<mailto:shamikphy at gmail.com
>> >>]
>> Gesendet: Dienstag, 13. Juni 2017 07:54
>> An: A Mailing list for WIEN2k users
>> Betreff: [Wien] Convergence problem in mbj potential calculation
>>
>> Dear wien2k users,
>>
>> I am trying to simulate DOS of a semiconducting
>> material using mbj potential. It has run for 230 cycles now. Also, from
>> cycle 210 to 230 the charge & energy convergence remain stuck at a single
>> value. what should I do now?...should I change the mixing parameter or
>> should I just wait?
>>
>> Any response in this regard will be helpful for us.
>>
>> with regards,
>>
>> --
>> Dr. Shamik Chakrabarti
>> Post Doctoral Research Associate
>> Dept. of Condensed Matter Physics and Material Science
>> S N Bose National Centre for Basic Sciences
>> Kolkata-700098
>> INDIA
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at<mailto:Wien at zeus.theochem.tuwien.ac.at
>> ><mailto:Wien at zeus.theochem.tuwien.ac.at<mailto:Wi
>> en at zeus.theochem.tuwien.ac.at>>
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=GNrH9Ih1L5QoTNwxSAvw52wFt_eBCYAB0QXqif8WNZI&s=GETFdS1B2B4CFVT6jBqAVOgYyBKjPlTqKS7sarpHUJU&e=>
>> SEARCH the MAILING-LIST at: http://www.mail-archive.com/wi
>> en at zeus.theochem.tuwien.ac.at/index.html
>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=GNrH9Ih1L5QoTNwxSAvw52wFt_eBCYAB0QXqif8WNZI&s=wrgIwOZVC5iGba6z_5BRtPzrbmDZb9orZ_ZEkqDeE_s&e=>
>>
>>
>>
>> --
>> Dr. Shamik Chakrabarti
>> Post Doctoral Research Associate
>> Dept. of Condensed Matter Physics and Material Science
>> S N Bose National Centre for Basic Sciences
>> Kolkata-700098
>> INDIA
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at<mailto:Wien at zeus.theochem.tuwien.ac.at>
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=GNrH9Ih1L5QoTNwxSAvw52wFt_eBCYAB0QXqif8WNZI&s=GETFdS1B2B4CFVT6jBqAVOgYyBKjPlTqKS7sarpHUJU&e=>
>> SEARCH the MAILING-LIST at: http://www.mail-archive.com/wi
>> en at zeus.theochem.tuwien.ac.at/index.html
>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=GNrH9Ih1L5QoTNwxSAvw52wFt_eBCYAB0QXqif8WNZI&s=wrgIwOZVC5iGba6z_5BRtPzrbmDZb9orZ_ZEkqDeE_s&e=>
>>
>>
>>
>> --
>> Dr. Shamik Chakrabarti
>> Post Doctoral Research Associate
>> Dept. of Condensed Matter Physics and Material Science
>> S N Bose National Centre for Basic Sciences
>> Kolkata-700098
>> INDIA
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=GNrH9Ih1L5QoTNwxSAvw52wFt_eBCYAB0QXqif8WNZI&s=GETFdS1B2B4CFVT6jBqAVOgYyBKjPlTqKS7sarpHUJU&e=>
>> SEARCH the MAILING-LIST at: http://www.mail-archive.com/wi
>> en at zeus.theochem.tuwien.ac.at/index.html
>> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=GNrH9Ih1L5QoTNwxSAvw52wFt_eBCYAB0QXqif8WNZI&s=wrgIwOZVC5iGba6z_5BRtPzrbmDZb9orZ_ZEkqDeE_s&e=>
>>
>
>
>
> --
> Dr. Shamik Chakrabarti
> Post Doctoral Research Associate
> Dept. of Condensed Matter Physics and Material Science
> S N Bose National Centre for Basic Sciences
> Kolkata-700098
> 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 at zeus.theochem.tuwien.ac.at/index.html
>
>
--
Dr. Shamik Chakrabarti
Post Doctoral Research Associate
Dept. of Condensed Matter Physics and Material Science
S N Bose National Centre for Basic Sciences
Kolkata-700098
INDIA
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20170613/00524143/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: L2NT_mbj.struct
Type: application/octet-stream
Size: 3416 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20170613/00524143/attachment.obj>
More information about the Wien
mailing list