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<div>Hi,</div>
<div>In a geometry optimization using df-lmp2, I am running into a problem converging the coupled-perturbed localization equations. After a successful iteration (or several successful iterations, depending on system) the calculation hits the CPL part of the
code and diverges. This actually doesn’t yield an error (which it probably should) but does lead to the CPHF diverging as well (which does yield an error). Strangely, restarting the calculation at the same geometry leads to convergence -- but only for one geometry
step, after which the calculation breaks down again.</div>
<div> </div>
<div>Here is the input:</div>
<div>memory,481,M</div>
<div>thrdscf=1e-12,thrdscf_max=1e-9</div>
<div>gthresh,throvl=1e-9,throrth=1e-7,optstep=1e-4,optgrad=1e-4</div>
<div>gdirect, thrdscf=1e-13, thrdscf_max=1e-10</div>
<div>basis={</div>
<div>h=avtz</div>
<div>o=avtz</div>
<div>xe=aug-cc-pvtz-pp</div>
<div>}</div>
<div>geomtyp=xyz</div>
<div>symmetry,nosym</div>
<div>orient,noorient</div>
<div>geometry={</div>
<div>4</div>
<div> structure 1</div>
<div>O1 -0.7311853248 -0.9329885132 2.0323859062</div>
<div>H2 -0.0551706907 -0.2638753144 2.1780326567</div>
<div>H3 -0.2935012919 -1.5932928363 1.4864318358</div>
<div>XE4 0.8906235318 2.1608654092 -0.1147280126</div>
<div>}</div>
<div>core,1</div>
<div>set,charge=0</div>
<div>df-hf,accu=15,maxit=100</div>
<div>df-lmp2;local,thrbp=1,mergedom=1;pipek,delete=2,method=3</div>
<div>optg,maxit=50,method=slnr</div>
<div>put,xyz</div>
<div> </div>
<div>and here is the relevant section of output:</div>
<div> </div>
<div> Solving coupled perturbed localization equations</div>
<div> </div>
<div> Number of orbital parameters: 136</div>
<div> Norm of right-hand side: 0.1592D-06</div>
<div> </div>
<div> Deleting in PM localization the last 2 functions of each type</div>
<div> Gradient of localization functional: 0.2834D-07</div>
<div> </div>
<div> WARNING: SMALL DIAGONAL ELEMENT OF CPL HESSIAN FOR ROTATION 16.1 - 9.1: 0.93D-08 GRAD= 0.11D-07 (ROTATION ELIMINATED)</div>
<div> </div>
<div> Solving CPL equations. Requested accuracy= 0.10D-09</div>
<div> </div>
<div> ITER GRAD VAR</div>
<div> 1 0.28D-06 0.14D+01</div>
<div> 2 0.44D-06 0.18D+01</div>
<div> 3 0.15D-06 0.27D+01</div>
<div> 4 0.54D-06 0.63D+01</div>
<div> 5 0.56D-06 0.85D+01</div>
<div> 6 0.16D-05 0.21D+02</div>
<div> 7 0.19D-05 0.28D+02</div>
<div> 8 0.53D-05 0.65D+02</div>
<div> 9 0.67D-05 0.91D+02</div>
<div> 10 0.18D-04 0.21D+03</div>
<div> 11 0.23D-04 0.30D+03</div>
<div> 12 0.57D-04 0.66D+03</div>
<div> 13 0.72D-04 0.10D+04</div>
<div> 14 0.17D-03 0.21D+04</div>
<div> 15 0.22D-03 0.34D+04</div>
<div> 16 0.51D-03 0.69D+04</div>
<div> 17 0.68D-03 0.12D+05</div>
<div> 18 0.15D-02 0.23D+05</div>
<div> 19 0.22D-02 0.41D+05</div>
<div> 20 0.46D-02 0.77D+05</div>
<div> 21 0.74D-02 0.14D+06</div>
<div> 22 0.15D-01 0.26D+06</div>
<div> 23 0.25D-01 0.49D+06</div>
<div> 24 0.49D-01 0.90D+06</div>
<div> 25 0.88D-01 0.17D+07</div>
<div> 26 0.16D+00 0.31D+07</div>
<div> 27 0.31D+00 0.58D+07</div>
<div> 28 0.56D+00 0.11D+08</div>
<div> 29 0.11D+01 0.20D+08</div>
<div> 30 0.19D+01 0.37D+08</div>
<div> 31 0.36D+01 0.68D+08</div>
<div> 32 0.66D+01 0.13D+09</div>
<div> 33 0.12D+02 0.24D+09</div>
<div> 34 0.23D+02 0.43D+09</div>
<div> 35 0.43D+02 0.81D+09</div>
<div> 36 0.79D+02 0.15D+10</div>
<div> 37 0.15D+03 0.28D+10</div>
<div> 38 0.27D+03 0.52D+10</div>
<div> 39 0.51D+03 0.96D+10</div>
<div> 40 0.93D+03 0.18D+11</div>
<div> 41 0.17D+04 0.33D+11</div>
<div> 42 0.32D+04 0.61D+11</div>
<div> 43 0.60D+04 0.11D+12</div>
<div> 44 0.11D+05 0.21D+12</div>
<div> 45 0.21D+05 0.39D+12</div>
<div> 46 0.38D+05 0.72D+12</div>
<div> 47 0.71D+05 0.13D+13</div>
<div> 48 0.13D+06 0.25D+13</div>
<div> 49 0.24D+06 0.46D+13</div>
<div> 50 0.45D+06 0.86D+13</div>
<div> 51 0.84D+06 0.16D+14</div>
<div> 52 0.16D+07 0.29D+14</div>
<div> 53 0.29D+07 0.55D+14</div>
<div> 54 0.54D+07 0.10D+15</div>
<div> 55 0.99D+07 0.19D+15</div>
<div> 56 0.18D+08 0.35D+15</div>
<div> 57 0.34D+08 0.65D+15</div>
<div> 58 0.63D+08 0.12D+16</div>
<div> 59 0.12D+09 0.22D+16</div>
<div> 60 0.22D+09 0.41D+16</div>
<div> 61 0.40D+09 0.77D+16</div>
<div> 62 0.75D+09 0.14D+17</div>
<div> 63 0.14D+10 0.26D+17</div>
<div> 64 0.26D+10 0.49D+17</div>
<div> 65 0.48D+10 0.91D+17</div>
<div> 66 0.89D+10 0.17D+18</div>
<div> 67 0.16D+11 0.31D+18</div>
<div> 68 0.31D+11 0.58D+18</div>
<div> 69 0.57D+11 0.11D+19</div>
<div> 70 0.11D+12 0.20D+19</div>
<div> 71 0.20D+12 0.37D+19</div>
<div> 72 0.36D+12 0.69D+19</div>
<div> 73 0.67D+12 0.13D+20</div>
<div> 74 0.12D+13 0.24D+20</div>
<div> 75 0.23D+13 0.44D+20</div>
<div> 76 0.43D+13 0.81D+20</div>
<div> 77 0.79D+13 0.15D+21</div>
<div> 78 0.15D+14 0.28D+21</div>
<div> 79 0.27D+14 0.52D+21</div>
<div> 80 0.51D+14 0.96D+21</div>
<div> 81 0.94D+14 0.18D+22</div>
<div> 82 0.17D+15 0.33D+22</div>
<div> 83 0.32D+15 0.61D+22</div>
<div> 84 0.60D+15 0.11D+23</div>
<div> 85 0.11D+16 0.21D+23</div>
<div> 86 0.21D+16 0.39D+23</div>
<div> 87 0.38D+16 0.73D+23</div>
<div> 88 0.71D+16 0.13D+24</div>
<div> 89 0.13D+17 0.25D+24</div>
<div> 90 0.24D+17 0.46D+24</div>
<div> 91 0.45D+17 0.86D+24</div>
<div> 92 0.84D+17 0.16D+25</div>
<div> 93 0.16D+18 0.30D+25</div>
<div> 94 0.29D+18 0.55D+25</div>
<div> 95 0.54D+18 0.10D+26</div>
<div> 96 0.10D+19 0.19D+26</div>
<div> 97 0.18D+19 0.35D+26</div>
<div> 98 0.34D+19 0.65D+26</div>
<div> 99 0.64D+19 0.12D+27</div>
<div> 100 0.12D+20 0.22D+27</div>
<div> </div>
<div> Time for CPL C-matrix: 0.00 sec</div>
<div> Time for CPL solve: 0.00 sec</div>
<div> Time for CPL (total): 0.00 sec</div>
<div> </div>
<div> Thresholds used in cphf: THRAO= 1.0D-10, THRMO= 1.0D-10, THROV= 1.0D-12, THRSW= 1.0D-10, THRPROD= 1.0D-10</div>
<div> </div>
<div> Starting Coupled-perturbed Hartree-Fock, convergence threshold= 1.0D-06, integral threshold= 1.0D-13</div>
<div> </div>
<div> ITER MIC DIIS VAR VARC CPU</div>
<div> 1 0 1 0.28D+22 0.81D+17 6.98</div>
<div> 2 0 2 0.64D+21 0.25D+17 8.10</div>
<div> 3 0 3 0.20D+21 0.27D+17 9.21</div>
<div> 4 0 4 0.53D+20 0.20D+17 10.31</div>
<div> 5 0 5 0.91D+19 0.46D+16 11.36</div>
<div> 6 0 6 0.20D+19 0.18D+16 12.41</div>
<div> 7 0 6 0.66D+18 0.11D+16 13.46</div>
<div> 8 0 6 0.19D+18 0.54D+15 14.51</div>
<div> 9 0 6 0.36D+17 0.25D+15 15.56</div>
<div> 10 0 6 0.16D+17 0.67D+14 16.60</div>
<div> 11 0 6 0.38D+16 0.56D+13 17.63</div>
<div> 12 0 6 0.75D+15 0.18D+13 18.65</div>
<div> 13 0 6 0.25D+15 0.73D+12 19.68</div>
<div> 14 0 6 0.94D+14 0.28D+12 20.70</div>
<div> 15 0 6 0.36D+14 0.93D+11 21.73</div>
<div> 16 0 6 0.79D+13 0.83D+10 22.78</div>
<div> 17 0 6 0.15D+13 0.37D+10 23.81</div>
<div> 18 0 6 0.46D+12 0.22D+10 24.85</div>
<div> 19 0 6 0.18D+12 0.11D+10 25.89</div>
<div> 20 0 6 0.62D+11 0.13D+09 26.94</div>
<div> 21 0 6 0.11D+11 0.21D+08 27.98</div>
<div> 22 0 6 0.39D+10 0.85D+07 29.00</div>
<div> 23 0 6 0.33D+10 0.65D+07 30.04</div>
<div> 24 0 6 0.18D+10 0.34D+07 31.06</div>
<div> 25 0 6 0.11D+10 0.25D+07 32.10</div>
<div> 26 0 6 0.72D+09 0.20D+07 33.13</div>
<div> 27 0 6 0.70D+09 0.20D+07 34.16</div>
<div> 28 0 6 0.63D+09 0.15D+07 35.19</div>
<div> 29 0 6 0.60D+09 0.15D+07 36.23</div>
<div> 30 0 6 0.56D+09 0.13D+07 37.27</div>
<div> 31 0 6 0.49D+09 0.12D+07 38.30</div>
<div> 32 0 6 0.35D+09 0.91D+06 39.34</div>
<div> 33 0 6 0.25D+09 0.78D+06 40.36</div>
<div> 34 0 6 0.22D+09 0.79D+06 41.40</div>
<div> 35 0 6 0.20D+09 0.67D+06 42.43</div>
<div> 36 0 6 0.20D+09 0.63D+06 43.46</div>
<div> 37 0 6 0.20D+09 0.67D+06 44.51</div>
<div> 38 0 6 0.20D+09 0.66D+06 45.55</div>
<div> 39 0 6 0.19D+09 0.62D+06 46.59</div>
<div> 40 0 6 0.20D+09 0.65D+06 47.62</div>
<div> 41 0 6 0.20D+09 0.68D+06 48.65</div>
<div> 42 0 6 0.20D+09 0.65D+06 49.68</div>
<div> 43 0 6 0.19D+09 0.65D+06 50.71</div>
<div> 44 0 6 0.20D+09 0.67D+06 51.75</div>
<div> 45 0 6 0.20D+09 0.66D+06 52.78</div>
<div> 46 0 6 0.20D+09 0.68D+06 53.81</div>
<div> 47 0 6 0.20D+09 0.67D+06 54.85</div>
<div> 48 0 6 0.20D+09 0.64D+06 55.89</div>
<div> 49 0 6 0.20D+09 0.64D+06 56.92</div>
<div> </div>
<div> No convergence of CPHF after 50 macroiterations and 0 microiterations. Accuracy: 1.9898D+08</div>
<div> </div>
<div> ?ERROR: NO CONVERGENCE. EXIT FROM CPHF THIS CAN BE AVOIDED USING THE NOCHECK OPTION.</div>
<div> </div>
<div>Any help would be appreciated,</div>
<div>Thanks,</div>
<div>Andrew</div>
<div> </div>
<div> </div>
<div>---</div>
<div>Andrew G. Taube</div>
<div>D. E. Shaw Research</div>
<div>email: Andrew.Taube@DEShawResearch.com</div>
<div>Tel: +1-212-478-0118</div>
<div>Fax: +1-212-845-1118</div>
<div> </div>
<div> </div>
<div> </div>
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