[Wien] tauwrong message..

Tue Dec 3 16:45:39 CET 2019

Yes, the gap is stable.
Thank you for your kind help.

On Tue, 3 Dec 2019, 16:30 Tran, Fabien, <fabien.tran at tuwien.ac.at> wrote:

> You can consider it as converged. grep for :GAP in case.scf to check that
> the gap is also converged (in eV, the two digits after the decimal point
> should be stable).
>
>
> ------------------------------
> *From:* Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of
> Subhasis Panda <onnyorup.iit at gmail.com>
> *Sent:* Tuesday, December 3, 2019 11:55 AM
> *To:* A Mailing list for WIEN2k users
> *Subject:* Re: [Wien] tauwrong message..
>
> Dear sir,
> Energy and charge convergence were found to be 0.0000736 Ry and 0.0002004e
> respectively. And charge distance:DIS was oscillating.
>
> On Tue, Dec 3, 2019 at 2:56 PM Tran, Fabien <fabien.tran at tuwien.ac.at>
> wrote:
>
>> This message about tau is not really important and you can ignore it.
>> Concerning convergence, mBJ always needs many more iterations.
>>
>> How is the convergence? Is the charge distance :DIS in case.scf (slowly)
>> decreasing or staying at the same value (or oscillating) infinitely?
>>
>>
>> ------------------------------
>> *From:* Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of
>> Subhasis Panda <onnyorup.iit at gmail.com>
>> *Sent:* Tuesday, December 3, 2019 10:15 AM
>> *To:* A Mailing list for WIEN2k users
>> *Subject:* [Wien] tauwrong message..
>>
>> Dear wien2k users,
>>
>> I have successfully calculated the bandstructure (with PBE
>> exchange-correlation potential) of an inorganic lead-based perovskite
>> material without any error and it is matching with the reported expt &
>> theoretical values. When I was trying to calculate the same with mBJ
>> potential, at first, scf was not converged with 'run_lapw -i 80' command.
>> By changing mixing scheme as PRATT and greed as 0.1, the convergence
>> problem still persisted. Convergence was achieved with 'run_lapw -i 120'
>> command but the following tauwrong message was received.
>> As suggested in the previous thread, I have checked RKmax convergence and
>> have found the total forces to be small (e.g up to 5).
>>
>> Shall I proceed with this calculation ignoring this warning and continue
>> further. If not kindly advise me to resolve this issue.
>>
>> Eagerly waiting for your suggestion.
>> Thanks in advance.
>>
>>
>> ec cc and fc_conv 1 1 1
>> :CHARGE convergence:  0 0.0000 .0002004
>> :ENERGY convergence:  1 0.0001 .0000736250000000
>> >   mixer_vresp	(03:55:24) 0.1u 0.0s 0:00.13 76.9% 0+0k 0+0io 0pf+0w
>> >   mixer	(03:55:24) 0.3u 0.0s 0:00.45 86.6% 0+0k 0+0io 0pf+0w
>> >   lcore 	(03:55:24) 0.0u 0.0s 0:00.04 100.0% 0+0k 0+0io 0pf+0w
>> >   lapw2  -vresp     	(03:53:23) 115.4u 5.0s 2:00.89 99.6% 0+0k 0+0io 0pf+0w
>> >   lapw1      	(03:43:30) 580.7u 8.1s 9:52.99 99.3% 0+0k 0+0io 0pf+0w
>> 11.0u 0.0s 0:11.16 99.2% 0+0k 0+0io 0pf+0w
>>   8.291231239367671E-003
>>   2.309413498749875E-002  1.214626201875325E-004 tauwrong=
>>  int:rho,tauw,grho,g2rho  1.562126838393394E-002  8.535463601811923E-003
>>   8.291231239367671E-003
>>   2.309413498749875E-002  1.214626201875325E-004 tauwrong=
>>  int:rho,tauw,grho,g2rho  1.562126838393394E-002  8.535463601811923E-003
>>   8.411458054920695E-003
>>   2.408336368793658E-002 -3.913379048826339E-003 tauwrong=
>>  int:rho,tauw,grho,g2rho  1.705490530216710E-002  8.502076033980127E-003
>>   8.411458054920695E-003
>>   2.408336368793658E-002 -3.913379048826339E-003 tauwrong=
>>  int:rho,tauw,grho,g2rho  1.705490530216710E-002  8.502076033980127E-003
>>   8.301144004402029E-003
>>   2.161924324812787E-002  4.550462507943014E-003 tauwrong=
>>  int:rho,tauw,grho,g2rho  1.399400165306191E-002  8.349857499828443E-003
>>   8.301144004402029E-003
>>   2.161924324812787E-002  4.550462507943014E-003 tauwrong=
>>  int:rho,tauw,grho,g2rho  1.399400165306191E-002  8.349857499828443E-003
>>   8.315602974638670E-003
>>   2.286053329538013E-002  7.350841474683453E-004 tauwrong=
>>  int:rho,tauw,grho,g2rho  1.543360390396875E-002  8.465358865643749E-003
>>   8.315602974638670E-003
>>   2.286053329538013E-002  7.350841474683453E-004 tauwrong=
>>  int:rho,tauw,grho,g2rho  1.543360390396875E-002  8.465358865643749E-003
>>   8.417780811168618E-003
>>   2.387451266699653E-002 -3.213879941289317E-003 tauwrong=
>>  int:rho,tauw,grho,g2rho  1.684319114510362E-002  8.460278550782173E-003
>>   8.417780811168618E-003
>>   2.387451266699653E-002 -3.213879941289317E-003 tauwrong=
>> >   lapw0  	(03:43:19)  int:rho,tauw,grho,g2rho  1.684319114510362E-002  8.460278550782173E-003
>> >   lapw0 -grr 	(03:43:10) 8.6u 0.0s 0:08.78 98.8% 0+0k 0+0io 0pf+0w
>>
>>     cycle 46 	(Thu Nov 28 03:43:10 IST 2019) 	(35/54 to go)
>>
>>
>> --
>>
>>
>>
>> Best regards,
>> ------------------------------------------------------------
>> Subhasis Panda
>> Assistant Professor
>> Department of Physics
>> National Institute of Technology Silchar
>> Assam, India  - 788010.
>>
>> -------------------------------------------------------------
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>>
>
>
> --
>
>
>
> Best regards,
> ------------------------------------------------------------
> Subhasis Panda
> Assistant Professor
> Department of Physics
> National Institute of Technology Silchar
> Assam, India  - 788010.
>
> -------------------------------------------------------------
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> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
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