<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_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/classicTrajectory_Cd68Se55/classic_Cd68Se55/point_405/mo_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/classicTrajectory_Cd68Se55/plams.29958/plamsjob/point_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/classicTrajectory_Cd68Se55/classic_Cd68Se55/point_405/coordinates_405.xyz</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;"> ------------------------------------------------------------------------------</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;"> ------------------------------------------------------------------------------</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 class="gmail_signature" data-smartmail="gmail_signature" 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>