<div dir="ltr"><div>Dear wien2k users,</div><div><br></div><div>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. </div><div>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). </div><div><br></div><div>Shall I proceed with this calculation ignoring this warning and continue further. If not kindly advise me to resolve this issue.</div><div><br></div><div>Eagerly waiting for your suggestion.<br></div><div>Thanks in advance.</div><div><br></div><div><br></div><div><pre style="white-space:pre-wrap">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)<br></pre></div><div><br></div>-- <br><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div><div><div><br><br><br>Best regards,<br><span style="font-family:"trebuchet ms",sans-serif">------------------------------------------------------------</span><br style="font-family:"trebuchet ms",sans-serif"><font style="color:rgb(102,102,102)" face="'comic sans ms', sans-serif" size="2">Subhasis Panda<br></font></div><font style="color:rgb(102,102,102)" face="'comic sans ms', sans-serif" size="2">Assistant Professor<br></font></div><font style="color:rgb(102,102,102)" face="'comic sans ms', sans-serif" size="2">Department of Physics<br></font></div><font style="color:rgb(102,102,102)" face="'comic sans ms', sans-serif" size="2">National Institute of Technology Silchar<br></font></div><font style="color:rgb(102,102,102)" face="'comic sans ms', sans-serif" size="2">Assam, India - 788010.<br></font><div><div><div><div><font style="color:rgb(102,102,102)" face="'comic sans ms', sans-serif" size="2"><br style="font-family:"trebuchet ms",sans-serif"></font><span style="font-family:"trebuchet ms",sans-serif">-------------------------------------------------------------</span><br></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div>