Yes, the gap is stable. Thank you for your kind help. On Tue, 3 Dec 2019, 16:30 Tran, Fabien, <fabien.t...@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-boun...@zeus.theochem.tuwien.ac.at> on behalf of > Subhasis Panda <onnyorup....@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.t...@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-boun...@zeus.theochem.tuwien.ac.at> on behalf of >> Subhasis Panda <onnyorup....@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. >> >> ------------------------------------------------------------- >> _______________________________________________ >> Wien mailing list >> Wien@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 >> > > > -- > > > > Best regards, > ------------------------------------------------------------ > Subhasis Panda > Assistant Professor > Department of Physics > National Institute of Technology Silchar > Assam, India - 788010. > > ------------------------------------------------------------- > _______________________________________________ > Wien mailing list > Wien@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 >
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