<div>Dear users,</div><div><br></div><div>I ran my GEO_OPT input file using TACC, but the SCF failed to converge.</div><div><br></div><div>I was using DIIS minimizer, but SD minimizer is used for some of the runs and convergence is remaining constant.</div><div><br></div><div>I used the same input file, but changed values for MAX_FORCE and CUTOFF.</div><div><br></div><div>Can anyone give me a suggestion as to why the run is not converging?</div><div> <br></div><div>Thank you.</div><div><br></div><div><div> 69 OT DIIS 0.15E+00 5.5 0.00001260 -131.7088432546 -2.12E-06</div><div><br></div><div> Trace(PS): 100.0000000000</div><div> Electronic density on regular grids: -99.9999999615 0.0000000385</div><div> Core density on regular grids: 99.9999999926 -0.0000000074</div><div> Total charge density on r-space grids: 0.0000000312</div><div> Total charge density g-space grids: 0.0000000312</div><div><br></div><div> 70 OT SD 0.15E+00 5.5 0.00001333 -131.7088717396 -2.85E-05</div><div><br></div><div> Trace(PS): 100.0000000000</div><div> Electronic density on regular grids: -99.9999999615 0.0000000385</div><div> Core density on regular grids: 99.9999999926 -0.0000000074</div><div> Total charge density on r-space grids: 0.0000000312</div><div> Total charge density g-space grids: 0.0000000312</div><div><br></div><div> 71 OT SD 0.15E+00 5.5 0.00001270 -131.7088721801 -4.41E-07</div><div><br></div><div> Trace(PS): 100.0000000000</div><div> Electronic density on regular grids: -99.9999999615 0.0000000385</div><div> Core density on regular grids: 99.9999999926 -0.0000000074</div><div> Total charge density on r-space grids: 0.0000000312</div><div> Total charge density g-space grids: 0.0000000312</div><div><br></div><div> 72 OT SD 0.15E+00 5.8 0.00001262 -131.7088725932 -4.13E-07</div><div><br></div><div> Trace(PS): 100.0000000000</div><div> Electronic density on regular grids: -99.9999999615 0.0000000385</div><div> Core density on regular grids: 99.9999999926 -0.0000000074</div><div> Total charge density on r-space grids: 0.0000000312</div><div> Total charge density g-space grids: 0.0000000312</div><div><br></div><div> 73 OT SD 0.15E+00 5.8 0.00001261 -131.7088730028 -4.10E-07</div><div><br></div><div> Trace(PS): 100.0000000000</div><div> Electronic density on regular grids: -99.9999999615 0.0000000385</div><div> Core density on regular grids: 99.9999999926 -0.0000000074</div><div> Total charge density on r-space grids: 0.0000000312</div><div> Total charge density g-space grids: 0.0000000312</div><div><br></div><div> 74 OT SD 0.15E+00 5.5 0.00001260 -131.7088734114 -4.09E-07</div><div><br></div><div> Trace(PS): 100.0000000000</div><div> Electronic density on regular grids: -99.9999999615 0.0000000385</div><div> Core density on regular grids: 99.9999999926 -0.0000000074</div><div> Total charge density on r-space grids: 0.0000000312</div><div> Total charge density g-space grids: 0.0000000312</div><div><br></div><div> 75 OT DIIS 0.15E+00 5.6 0.00001259 -131.7088738195 -4.08E-07</div><div><br></div><div> Trace(PS): 100.0000000000</div><div> Electronic density on regular grids: -99.9999999615 0.0000000385</div><div> Core density on regular grids: 99.9999999926 -0.0000000074</div><div> Total charge density on r-space grids: 0.0000000312</div><div> Total charge density g-space grids: 0.0000000312</div></div><div><div> </div><div> 76 OT DIIS 0.15E+00 5.3 0.00001258 -131.7088770569 -3.24E-06</div><div><br></div><div> Trace(PS): 100.0000000000</div><div> Electronic density on regular grids: -99.9999999615 0.0000000385</div><div> Core density on regular grids: 99.9999999926 -0.0000000074</div><div> Total charge density on r-space grids: 0.0000000312</div><div> Total charge density g-space grids: 0.0000000312</div><div><br></div><div> 77 OT DIIS 0.15E+00 5.8 0.00001258 -131.7088788464 -1.79E-06</div><div><br></div><div> Trace(PS): 100.0000000000</div><div> Electronic density on regular grids: -99.9999999615 0.0000000385</div><div> Core density on regular grids: 99.9999999926 -0.0000000074</div><div> Total charge density on r-space grids: 0.0000000312</div><div> Total charge density g-space grids: 0.0000000312</div><div><br></div><div> 78 OT DIIS 0.15E+00 5.4 0.00001258 -131.7088798526 -1.01E-06</div><div><br></div><div> Trace(PS): 100.0000000000</div><div> Electronic density on regular grids: -99.9999999615 0.0000000385</div><div> Core density on regular grids: 99.9999999926 -0.0000000074</div><div> Total charge density on r-space grids: 0.0000000312</div><div> Total charge density g-space grids: 0.0000000312</div><div><br></div><div> 79 OT SD 0.15E+00 5.4 0.00001258 -131.7088809284 -1.08E-06</div><div><br></div><div> Trace(PS): 100.0000000000</div><div> Electronic density on regular grids: -99.9999999615 0.0000000385</div><div> Core density on regular grids: 99.9999999926 -0.0000000074</div><div> Total charge density on r-space grids: 0.0000000312</div><div> Total charge density g-space grids: 0.0000000312</div><div><br></div><div> 80 OT SD 0.15E+00 5.6 0.00001258 -131.7088813354 -4.07E-07</div><div><br></div><div> Trace(PS): 100.0000000000</div><div> Electronic density on regular grids: -99.9999999615 0.0000000385</div><div> Core density on regular grids: 99.9999999926 -0.0000000074</div><div> Total charge density on r-space grids: 0.0000000312</div><div> Total charge density g-space grids: 0.0000000312</div><div><br></div><div> 81 OT SD 0.15E+00 5.6 0.00001258 -131.7088817424 -4.07E-07</div><div><br></div><div> Trace(PS): 100.0000000000</div><div> Electronic density on regular grids: -99.9999999615 0.0000000385</div><div> Core density on regular grids: 99.9999999926 -0.0000000074</div><div> Total charge density on r-space grids: 0.0000000312</div><div> Total charge density g-space grids: 0.0000000312</div><div><br></div><div> 82 OT SD 0.15E+00 5.6 0.00001258 -131.7088821494 -4.07E-07</div><div><br></div><div> Trace(PS): 100.0000000000</div><div> Electronic density on regular grids: -99.9999999615 0.0000000385</div><div> Core density on regular grids: 99.9999999926 -0.0000000074</div><div> Total charge density on r-space grids: 0.0000000312</div><div> Total charge density g-space grids: 0.0000000312</div><div><br></div><div> 83 OT SD 0.15E+00 5.8 0.00001258 -131.7088825564 -4.07E-07</div><div><br></div><div> Trace(PS): 100.0000000000</div><div> Electronic density on regular grids: -99.9999999615 0.0000000385</div><div> Core density on regular grids: 99.9999999926 -0.0000000074</div><div> Total charge density on r-space grids: 0.0000000312</div><div> Total charge density g-space grids: 0.0000000312</div></div><div><br></div><div><div> 84 OT SD 0.15E+00 5.7 0.00001258 -131.7088829635 -4.07E-07</div><div><br></div><div> Trace(PS): 100.0000000000</div><div> Electronic density on regular grids: -99.9999999615 0.0000000385</div><div> Core density on regular grids: 99.9999999926 -0.0000000074</div><div> Total charge density on r-space grids: 0.0000000312</div><div> Total charge density g-space grids: 0.0000000312</div><div><br></div><div> 85 OT SD 0.15E+00 5.7 0.00001258 -131.7088833705 -4.07E-07</div><div><br></div><div> Trace(PS): 100.0000000000</div><div> Electronic density on regular grids: -99.9999999615 0.0000000385</div><div> Core density on regular grids: 99.9999999926 -0.0000000074</div><div> Total charge density on r-space grids: 0.0000000312</div><div> Total charge density g-space grids: 0.0000000312</div><div><br></div><div> 86 OT SD 0.15E+00 6.1 0.00001258 -131.7088837776 -4.07E-07</div><div><br></div><div> Trace(PS): 100.0000000000</div><div> Electronic density on regular grids: -99.9999999615 0.0000000385</div><div> Core density on regular grids: 99.9999999926 -0.0000000074</div><div> Total charge density on r-space grids: 0.0000000312</div><div> Total charge density g-space grids: 0.0000000312</div><div><br></div><div> 87 OT SD 0.15E+00 5.9 0.00001258 -131.7088841846 -4.07E-07</div><div><br></div><div> Trace(PS): 100.0000000000</div><div> Electronic density on regular grids: -99.9999999615 0.0000000385</div><div> Core density on regular grids: 99.9999999926 -0.0000000074</div><div> Total charge density on r-space grids: 0.0000000312</div><div> Total charge density g-space grids: 0.0000000312</div><div><br></div><div> 88 OT SD 0.15E+00 5.6 0.00001258 -131.7088845917 -4.07E-07</div><div><br></div><div> Trace(PS): 100.0000000000</div><div> Electronic density on regular grids: -99.9999999615 0.0000000385</div><div> Core density on regular grids: 99.9999999926 -0.0000000074</div><div> Total charge density on r-space grids: 0.0000000312</div><div> Total charge density g-space grids: 0.0000000312</div><div><br></div><div> 89 OT SD 0.15E+00 5.7 0.00001258 -131.7088849988 -4.07E-07</div><div><br></div><div> Trace(PS): 100.0000000000</div><div> Electronic density on regular grids: -99.9999999615 0.0000000385</div><div> Core density on regular grids: 99.9999999926 -0.0000000074</div><div> Total charge density on r-space grids: 0.0000000312</div><div> Total charge density g-space grids: 0.0000000312</div><div><br></div><div> 90 OT SD 0.15E+00 6.1 0.00001258 -131.7088854059 -4.07E-07</div><div><br></div><div> Trace(PS): 100.0000000000</div><div> Electronic density on regular grids: -99.9999999615 0.0000000385</div><div> Core density on regular grids: 99.9999999926 -0.0000000074</div><div> Total charge density on r-space grids: 0.0000000312</div><div> Total charge density g-space grids: 0.0000000312</div><div><br></div><div> 91 OT SD 0.15E+00 5.7 0.00001258 -131.7088858131 -4.07E-07</div><div><br></div><div> Trace(PS): 100.0000000000</div><div> Electronic density on regular grids: -99.9999999615 0.0000000385</div><div> Core density on regular grids: 99.9999999926 -0.0000000074</div><div> Total charge density on r-space grids: 0.0000000312</div><div> Total charge density g-space grids: 0.0000000312</div></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><br><br>On Sunday, November 18, 2012 8:31:39 PM UTC-5, SeokYun wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Thank you for the reply.<br><br>I understand the issue with CUTOFF, but I'm not so sure about what is wrong with the cell of my input file.<br>I was trying to use cell that is 40x40x40 and I thought I was using the unit of angstrom and not au. Could you please tell me what is wrong with the cell? <br><br>I'm really sorry, I'm new to cp2k and I'm still in the process of learning.<br><br>Thank you.<br><br><br><br><br><br><br>On Tuesday, November 13, 2012 11:01:15 PM UTC-5, Ross, Sun wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div style="color:#000;background-color:#fff;font-family:新宋体,nsimsun,sans-serif;font-size:14pt"><div><span>Hi SeokYun,</span></div><div><span><font face="Courier New"></font></span> </div><div>1. CUTOFF 200 is too small.<br><br><span>2. The default unit of cell and COORD are <font face="Courier New">angstrom not a.u.</font></span><br> &CELL<br> ABC 40.000 40.000 40.000<br> &END CELL<br> &COORD<br> C 15.02103029 21.43572257 20.18000314</div><div> ............<br> &END COORD</div><div> </div><div> </div><div>regards,</div><div><br> </div></div></div></blockquote></blockquote>