<div dir="ltr">Does your system have a band gap?? If so then stick with OT.<div><br></div><div>With direct mixing, try reducing alpha (&scf / &mixing / alpha) ot 0.2 or 0.1</div><div><br></div><div>Matt<br><br>On Friday, July 8, 2016 at 3:57:34 PM UTC+1, Felipe Zapata wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr"><div style="font-family:arial,sans-serif;font-size:small">Dear all,</div><div style="font-family:arial,sans-serif;font-size:small"><br></div><div style="font-family:arial,sans-serif;font-size:small">I have been trying to do single point calculations for a MD simulation of a quantumdot (Cd68Se55_26HCOO). The MD simulation was done with another packages and now I want to compute the molecular orbitals for each point. For most of the points the SCF converge sucessfully but for other points I'm having some converge problem.</div><div style="font-family:arial,sans-serif;font-size:small"><br></div><div style="font-family:arial,sans-serif;font-size:small">I first do a single point calculation using the OT method and then using that initial gues I use the following input to calculate the Molecular orbitals:</div><div style="font-family:arial,sans-serif;font-size:small"><br></div><div style="font-family:arial,sans-serif;font-size:small"><br></div><div style="font-family:arial,sans-serif;font-size:small">&FORCE_EVAL</div><div style="font-family:arial,sans-serif;font-size:small"> &DFT</div><div style="font-family:arial,sans-serif;font-size:small"> BASIS_SET_FILE_NAME ./Cp2k/cp2k_basis/BASIS_<wbr>MOLOPT</div><div style="font-family:arial,sans-serif;font-size:small"> &MGRID</div><div style="font-family:arial,sans-serif;font-size:small"> CUTOFF 400</div><div style="font-family:arial,sans-serif;font-size:small"> NGRIDS 4</div><div style="font-family:arial,sans-serif;font-size:small"> &END</div><div style="font-family:arial,sans-serif;font-size:small"> POTENTIAL_FILE_NAME ./cp2k_basis/GTH_POTENTIALS</div><div style="font-family:arial,sans-serif;font-size:small"> &PRINT</div><div style="font-family:arial,sans-serif;font-size:small"> &MO</div><div style="font-family:arial,sans-serif;font-size:small"> ADD_LAST NUMERIC</div><div style="font-family:arial,sans-serif;font-size:small"> &EACH</div><div style="font-family:arial,sans-serif;font-size:small"> QS_SCF 0</div><div style="font-family:arial,sans-serif;font-size:small"> &END</div><div style="font-family:arial,sans-serif;font-size:small"> EIGENVALUES</div><div style="font-family:arial,sans-serif;font-size:small"> EIGENVECTORS</div><div style="font-family:arial,sans-serif;font-size:small"> FILENAME ./Quantumdots/<wbr>classicTrajectory_Cd68Se55/<wbr>classic_Cd68Se55/point_405/mo_<wbr>coeff_405.out</div><div style="font-family:arial,sans-serif;font-size:small"> NDIGITS 36</div><div style="font-family:arial,sans-serif;font-size:small"> OCCUPATION_NUMBERS</div><div style="font-family:arial,sans-serif;font-size:small"> &END</div><div style="font-family:arial,sans-serif;font-size:small"> &END</div><div style="font-family:arial,sans-serif;font-size:small"> &QS</div><div style="font-family:arial,sans-serif;font-size:small"> METHOD GPW</div><div style="font-family:arial,sans-serif;font-size:small"> &END</div><div style="font-family:arial,sans-serif;font-size:small"> &SCF</div><div style="font-family:arial,sans-serif;font-size:small"> &OUTER_SCF</div><div style="font-family:arial,sans-serif;font-size:small"> EPS_SCF 1.0E-7</div><div style="font-family:arial,sans-serif;font-size:small"> MAX_SCF 500</div><div style="font-family:arial,sans-serif;font-size:small"> &END</div><div style="font-family:arial,sans-serif;font-size:small"> ADDED_MOS 100</div><div style="font-family:arial,sans-serif;font-size:small"> &DIAGONALIZATION</div><div style="font-family:arial,sans-serif;font-size:small"> JACOBI_THRESHOLD 1e-06</div><div style="font-family:arial,sans-serif;font-size:small"> &END</div><div style="font-family:arial,sans-serif;font-size:small"> EPS_SCF 5e-05</div><div style="font-family:arial,sans-serif;font-size:small"> MAX_DIIS 7</div><div style="font-family:arial,sans-serif;font-size:small"> MAX_SCF 200</div><div style="font-family:arial,sans-serif;font-size:small"> &MIXING</div><div style="font-family:arial,sans-serif;font-size:small"> ALPHA 0.4</div><div style="font-family:arial,sans-serif;font-size:small"> METHOD BROYDEN_MIXING</div><div style="font-family:arial,sans-serif;font-size:small"> NBROYDEN 8</div><div style="font-family:arial,sans-serif;font-size:small"> &END</div><div style="font-family:arial,sans-serif;font-size:small"> SCF_GUESS RESTART</div><div style="font-family:arial,sans-serif;font-size:small"> &END</div><div style="font-family:arial,sans-serif;font-size:small"> WFN_RESTART_FILE_NAME ./Quantumdots/<wbr>classicTrajectory_Cd68Se55/<wbr>plams.29958/plamsjob/point_<wbr>405-RESTART.wfn</div><div style="font-family:arial,sans-serif;font-size:small"> &XC</div><div style="font-family:arial,sans-serif;font-size:small"> &XC_FUNCTIONAL PBE</div><div style="font-family:arial,sans-serif;font-size:small"> &END</div><div style="font-family:arial,sans-serif;font-size:small"> &END</div><div style="font-family:arial,sans-serif;font-size:small"> &END</div><div style="font-family:arial,sans-serif;font-size:small"> &SUBSYS</div><div style="font-family:arial,sans-serif;font-size:small"> &CELL</div><div style="font-family:arial,sans-serif;font-size:small"> ABC [angstrom] 33.0 33.0 33.0</div><div style="font-family:arial,sans-serif;font-size:small"> PERIODIC XYZ</div><div style="font-family:arial,sans-serif;font-size:small"> &END</div><div style="font-family:arial,sans-serif;font-size:small"> &KIND C</div><div style="font-family:arial,sans-serif;font-size:small"> BASIS_SET DZVP-MOLOPT-SR-GTH-q4</div><div style="font-family:arial,sans-serif;font-size:small"> POTENTIAL GTH-PBE-q4</div><div style="font-family:arial,sans-serif;font-size:small"> &END</div><div style="font-family:arial,sans-serif;font-size:small"> &KIND CD</div><div style="font-family:arial,sans-serif;font-size:small"> BASIS_SET DZVP-MOLOPT-SR-GTH-q12</div><div style="font-family:arial,sans-serif;font-size:small"> POTENTIAL GTH-PBE-q12</div><div style="font-family:arial,sans-serif;font-size:small"> &END</div><div style="font-family:arial,sans-serif;font-size:small"> &KIND H</div><div style="font-family:arial,sans-serif;font-size:small"> BASIS_SET DZVP-MOLOPT-SR-GTH-q1</div><div style="font-family:arial,sans-serif;font-size:small"> POTENTIAL GTH-PBE-q1</div><div style="font-family:arial,sans-serif;font-size:small"> &END</div><div style="font-family:arial,sans-serif;font-size:small"> &KIND O</div><div style="font-family:arial,sans-serif;font-size:small"> BASIS_SET DZVP-MOLOPT-SR-GTH-q6</div><div style="font-family:arial,sans-serif;font-size:small"> POTENTIAL GTH-PBE-q6</div><div style="font-family:arial,sans-serif;font-size:small"> &END</div><div style="font-family:arial,sans-serif;font-size:small"> &KIND SE</div><div style="font-family:arial,sans-serif;font-size:small"> BASIS_SET DZVP-MOLOPT-SR-GTH-q6</div><div style="font-family:arial,sans-serif;font-size:small"> POTENTIAL GTH-PBE-q6</div><div style="font-family:arial,sans-serif;font-size:small"> &END</div><div style="font-family:arial,sans-serif;font-size:small"> &TOPOLOGY</div><div style="font-family:arial,sans-serif;font-size:small"> COORD_FILE_NAME ./Quantumdots/<wbr>classicTrajectory_Cd68Se55/<wbr>classic_Cd68Se55/point_405/<a href="http://coordinates_405.xyz" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fcoordinates_405.xyz\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNGrK3Cxdp8AfLmtH4mFbZ6HZ0T5lQ';return true;" onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fcoordinates_405.xyz\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNGrK3Cxdp8AfLmtH4mFbZ6HZ0T5lQ';return true;">coo<wbr>rdinates_405.xyz</a></div><div style="font-family:arial,sans-serif;font-size:small"> COORDINATE XYZ</div><div style="font-family:arial,sans-serif;font-size:small"> &END</div><div style="font-family:arial,sans-serif;font-size:small"> &END</div><div style="font-family:arial,sans-serif;font-size:small">&END</div><div style="font-family:arial,sans-serif;font-size:small"><br></div><div style="font-family:arial,sans-serif;font-size:small">&GLOBAL</div><div style="font-family:arial,sans-serif;font-size:small"> PRINT_LEVEL LOW</div><div style="font-family:arial,sans-serif;font-size:small"> PROJECT point_405</div><div style="font-family:arial,sans-serif;font-size:small"> RUN_TYPE ENERGY_FORCE</div><div style="font-family:arial,sans-serif;font-size:small">&END</div><div style="font-family:arial,sans-serif;font-size:small"><br></div><div style="font-family:arial,sans-serif;font-size:small"><br></div><div style="font-family:arial,sans-serif;font-size:small">The problem is that the SCF never converge it keep on Jumping like</div><div style="font-family:arial,sans-serif;font-size:small"><br></div><div style="font-family:arial,sans-serif;font-size:small"> SCF WAVEFUNCTION OPTIMIZATION</div><div style="font-family:arial,sans-serif;font-size:small"><br></div><div style="font-family:arial,sans-serif;font-size:small"> Step Update method Time Convergence Total energy Change</div><div style="font-family:arial,sans-serif;font-size:small"> ------------------------------<wbr>------------------------------<wbr>------------------</div><div style="font-family:arial,sans-serif;font-size:small"> 1 NoMix/Diag. 0.40E+00 6.3 0.84522228 -4649.6390448163 -4.65E+03</div><div style="font-family:arial,sans-serif;font-size:small"> 2 Broy./Diag. 0.40E+00 7.6 0.96131110 -4649.6699305732 -3.09E-02</div><div style="font-family:arial,sans-serif;font-size:small"> 3 Broy./Diag. 0.40E+00 7.7 0.11609686 -4649.5832054595 8.67E-02</div><div style="font-family:arial,sans-serif;font-size:small"> 4 Broy./Diag. 0.40E+00 7.8 0.07416114 -4649.6039417400 -2.07E-02</div><div style="font-family:arial,sans-serif;font-size:small"> 5 Broy./Diag. 0.40E+00 7.8 0.01729699 -4649.6443739516 -4.04E-02</div><div style="font-family:arial,sans-serif;font-size:small"> 6 Broy./Diag. 0.40E+00 7.9 0.02445440 -4649.6348925566 9.48E-03</div><div style="font-family:arial,sans-serif;font-size:small"> 7 Broy./Diag. 0.40E+00 7.9 0.03103822 -4649.6351411954 -2.49E-04</div><div style="font-family:arial,sans-serif;font-size:small"> 8 Broy./Diag. 0.40E+00 8.0 0.00114658 -4649.6416145735 -6.47E-03</div><div style="font-family:arial,sans-serif;font-size:small"> 9 Broy./Diag. 0.40E+00 8.1 0.60426960 -4649.6373542748 4.26E-03</div><div style="font-family:arial,sans-serif;font-size:small"> 10 Broy./Diag. 0.40E+00 7.5 0.68281399 -4649.6701726108 -3.28E-02</div><div style="font-family:arial,sans-serif;font-size:small"> 11 Broy./Diag. 0.40E+00 7.7 0.08554781 -4649.5897153631 8.05E-02</div><div style="font-family:arial,sans-serif;font-size:small"> 12 Broy./Diag. 0.40E+00 7.7 0.05092342 -4649.6084580537 -1.87E-02</div><div style="font-family:arial,sans-serif;font-size:small"> 13 Broy./Diag. 0.40E+00 7.8 0.01359178 -4649.6371949470 -2.87E-02</div><div style="font-family:arial,sans-serif;font-size:small"> 14 Broy./Diag. 0.40E+00 7.8 0.02071287 -4649.6307287482 6.47E-03</div><div style="font-family:arial,sans-serif;font-size:small"> 15 Broy./Diag. 0.40E+00 7.9 0.03120689 -4649.6326753881 -1.95E-03</div><div style="font-family:arial,sans-serif;font-size:small"> 16 Broy./Diag. 0.40E+00 8.0 0.00705844 -4649.6379286529 -5.25E-03</div><div style="font-family:arial,sans-serif;font-size:small"> 17 Broy./Diag. 0.40E+00 8.0 0.82343001 -4649.6320356443 5.89E-03</div><div style="font-family:arial,sans-serif;font-size:small"> 18 Broy./Diag. 0.40E+00 7.6 0.91596279 -4649.6678385355 -3.58E-02</div><div style="font-family:arial,sans-serif;font-size:small"> 19 Broy./Diag. 0.40E+00 7.7 0.11249971 -4649.5839525229 8.39E-02</div><div style="font-family:arial,sans-serif;font-size:small"> 20 Broy./Diag. 0.40E+00 7.7 0.07057385 -4649.6014268377 -1.75E-02</div><div style="font-family:arial,sans-serif;font-size:small"> 21 Broy./Diag. 0.40E+00 7.8 0.01673834 -4649.6398071673 -3.84E-02</div><div style="font-family:arial,sans-serif;font-size:small"> 22 Broy./Diag. 0.40E+00 7.8 0.02373111 -4649.6307821358 9.03E-03</div><div style="font-family:arial,sans-serif;font-size:small"> 23 Broy./Diag. 0.40E+00 7.9 0.02421883 -4649.6313626871 -5.81E-04</div><div style="font-family:arial,sans-serif;font-size:small"> 24 Broy./Diag. 0.40E+00 8.0 0.00625369 -4649.6360887050 -4.73E-03</div><div style="font-family:arial,sans-serif;font-size:small"> 25 Broy./Diag. 0.40E+00 8.1 0.81451803 -4649.6310548261 5.03E-03</div><div style="font-family:arial,sans-serif;font-size:small"> 26 Broy./Diag. 0.40E+00 7.6 0.90433045 -4649.6683294326 -3.73E-02</div><div style="font-family:arial,sans-serif;font-size:small"> 27 Broy./Diag. 0.40E+00 7.7 0.11107016 -4649.5835546482 8.48E-02</div><div style="font-family:arial,sans-serif;font-size:small"> 28 Broy./Diag. 0.40E+00 7.7 0.06947376 -4649.6010024424 -1.74E-02</div><div style="font-family:arial,sans-serif;font-size:small"> 29 Broy./Diag. 0.40E+00 7.8 0.01655600 -4649.6389548196 -3.80E-02</div><div style="font-family:arial,sans-serif;font-size:small"> 30 Broy./Diag. 0.40E+00 7.8 0.02337783 -4649.6301460537 8.81E-03</div><div style="font-family:arial,sans-serif;font-size:small"> 31 Broy./Diag. 0.40E+00 7.9 0.02373579 -4649.6307737334 -6.28E-04</div><div style="font-family:arial,sans-serif;font-size:small"> 32 Broy./Diag. 0.40E+00 8.0 0.00729403 -4649.6353776821 -4.60E-03</div><div style="font-family:arial,sans-serif;font-size:small"> 33 Broy./Diag. 0.40E+00 8.1 0.80710648 -4649.6309035058 4.47E-03</div><div style="font-family:arial,sans-serif;font-size:small"> 34 Broy./Diag. 0.40E+00 7.6 0.89657936 -4649.6684316925 -3.75E-02</div><div style="font-family:arial,sans-serif;font-size:small"> 35 Broy./Diag. 0.40E+00 7.7 0.11017153 -4649.5833813599 8.51E-02</div><div style="font-family:arial,sans-serif;font-size:small"> 36 Broy./Diag. 0.40E+00 7.7 0.06877835 -4649.6008281933 -1.74E-02</div><div style="font-family:arial,sans-serif;font-size:small"> 37 Broy./Diag. 0.40E+00 7.8 0.01645468 -4649.6384845655 -3.77E-02</div><div style="font-family:arial,sans-serif;font-size:small"> 38 Broy./Diag. 0.40E+00 7.9 0.02326432 -4649.6297693665 8.72E-03</div><div style="font-family:arial,sans-serif;font-size:small"> 39 Broy./Diag. 0.40E+00 7.9 0.02365685 -4649.6304524367 -6.83E-04</div><div style="font-family:arial,sans-serif;font-size:small"> 40 Broy./Diag. 0.40E+00 8.0 0.00731630 -4649.6350605681 -4.61E-03</div><div style="font-family:arial,sans-serif;font-size:small"> ................</div><div style="font-family:arial,sans-serif;font-size:small"><br></div><div style="font-family:arial,sans-serif;font-size:small"><br></div><div style="font-family:arial,sans-serif;font-size:small"><br></div><div style="font-family:arial,sans-serif;font-size:small">If I try to use the Direct Mixing method, then I got the following error,</div><div style="font-family:arial,sans-serif;font-size:small"><br></div><div style="font-family:arial,sans-serif;font-size:small"><br></div><div style="font-family:arial,sans-serif;font-size:small"> SCF WAVEFUNCTION OPTIMIZATION</div><div style="font-family:arial,sans-serif;font-size:small"><br></div><div style="font-family:arial,sans-serif;font-size:small"> Step Update method Time Convergence Total energy Change</div><div style="font-family:arial,sans-serif;font-size:small"> ------------------------------<wbr>------------------------------<wbr>------------------</div><div style="font-family:arial,sans-serif;font-size:small"> 1 P_Mix/Diag. 0.40E+00 4.8 0.84522228 -4649.6390448163 -4.65E+03</div><div style="font-family:arial,sans-serif;font-size:small"> 2 P_Mix/Diag. 0.40E+00 5.7 0.61513185 -4649.5851421835 5.39E-02</div><div style="font-family:arial,sans-serif;font-size:small"> 3 P_Mix/Diag. 0.40E+00 5.7 1.17283140 -4649.5611028412 2.40E-02</div><div style="font-family:arial,sans-serif;font-size:small"> 4 P_Mix/Diag. 0.40E+00 5.7 2.67694470 -4649.0561208282 5.05E-01</div><div style="font-family:arial,sans-serif;font-size:small"> 5 P_Mix/Diag. 0.40E+00 5.7 3.42934913 -4643.4740477837 5.58E+00</div><div style="font-family:arial,sans-serif;font-size:small"> 6 P_Mix/Diag. 0.40E+00 5.7 230.21389660 -4410.1611504328 2.33E+02</div><div style="font-family:arial,sans-serif;font-size:small"> 7 P_Mix/Diag. 0.40E+00 5.7 156.53481655 -1382.0737857003 3.03E+03</div><div style="font-family:arial,sans-serif;font-size:small"> 8 P_Mix/Diag. 0.40E+00 5.7 94.91552555 -659.8356955460 7.22E+02</div><div style="font-family:arial,sans-serif;font-size:small"> 9 P_Mix/Diag. 0.40E+00 5.7 188.09969747 -1310.6533078835 -6.51E+02</div><div style="font-family:arial,sans-serif;font-size:small"> 10 P_Mix/Diag. 0.40E+00 5.7 216.36335400 -959.3789707307 3.51E+02</div><div style="font-family:arial,sans-serif;font-size:small"> 11 P_Mix/Diag. 0.40E+00 5.7 140.36776849 -365.5503317119 5.94E+02</div><div style="font-family:arial,sans-serif;font-size:small"> 12 P_Mix/Diag. 0.40E+00 5.7 142.08262186 -2168.4593416849 -1.80E+03</div><div style="font-family:arial,sans-serif;font-size:small"> 13 P_Mix/Diag. 0.40E+00 5.7 228.71605005 -1268.5148398924 9.00E+02</div><div style="font-family:arial,sans-serif;font-size:small"> 14 P_Mix/Diag. 0.40E+00 5.7 194.24691123 -465.4361346950 8.03E+02</div><div style="font-family:arial,sans-serif;font-size:small"> 15 P_Mix/Diag. 0.40E+00 5.7 153.73485990 -719.5330431343 -2.54E+02</div><div style="font-family:arial,sans-serif;font-size:small"> 16 P_Mix/Diag. 0.40E+00 5.7 144.60489986 -1913.6921969993 -1.19E+03</div><div style="font-family:arial,sans-serif;font-size:small"> 17 P_Mix/Diag. 0.40E+00 5.7 167.82643407 -1020.8436844043 8.93E+02</div><div style="font-family:arial,sans-serif;font-size:small"> 18 P_Mix/Diag. 0.40E+00 5.7 157.13131120 -1296.9022888403 -2.76E+02</div><div style="font-family:arial,sans-serif;font-size:small"> 19 P_Mix/Diag. 0.40E+00 5.7 157.83912304 -1853.6888015754 -5.57E+02</div><div style="font-family:arial,sans-serif;font-size:small"> 20 P_Mix/Diag. 0.40E+00 5.7 110.14805222 -650.2493834771 1.20E+03</div><div style="font-family:arial,sans-serif;font-size:small"><br></div><div style="font-family:arial,sans-serif;font-size:small"><br></div><div style="font-family:arial,sans-serif;font-size:small">Can someone please help me?</div><div style="font-family:arial,sans-serif;font-size:small"><br></div><div style="font-family:arial,sans-serif;font-size:small">Best,</div><div style="font-family:arial,sans-serif;font-size:small"><br></div><div style="font-family:arial,sans-serif;font-size:small">Felipe</div><div style="font-family:arial,sans-serif;font-size:small"><br></div><span style="font-family:arial,sans-serif;font-size:small">-- </span><br style="font-family:arial,sans-serif;font-size:small"><div style="font-family:arial,sans-serif;font-size:small"><div dir="ltr"><font face="tahoma, sans-serif">Felipe Zapata</font><div><font face="tahoma, sans-serif">Postdoctoral research fellow </font></div><div><font face="tahoma, sans-serif"><span style="font-weight:bold;color:rgb(106,106,106);line-height:18.2px">Vrije Universiteit Amsterdam</span><br></font></div><div><font face="tahoma, sans-serif"><span style="font-size:12.8px">Division of Theoretical Chemistry</span><br style="font-size:12.8px"><span style="font-size:12.8px">De Boelelaan 1083</span><br style="font-size:12.8px"><span style="font-size:12.8px">NL-1081 HV Amsterdam</span></font></div></div></div></div></blockquote></div></div>