[Wien] tauwrong message..

Tue Dec 3 12:00:22 CET 2019

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).

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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<mailto: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<mailto:wien-bounces at zeus.theochem.tuwien.ac.at>> on behalf of Subhasis Panda <onnyorup.iit at gmail.com<mailto: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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