<div dir="ltr">Hi all<div><br></div><div>I thought SCF convergence is not a problem for CP2K, but here I am reporting that SCF is not converged for a small cluster. Any techniques for improving convergence? The input file is shown below.<div><br></div><div>SCF WAVEFUNCTION OPTIMIZATION<br><br> Step Update method Time Convergence Total energy Change<br> ------------------------------------------------------------------------------<br> 1 P_Mix/Diag. 0.50E+00 2.2 0.93581813 -502.0962996268 -5.02E+02<br> 2 P_Mix/Diag. 0.50E+00 3.1 0.83898911 -502.0733367721 2.30E-02<br> 3 P_Mix/Diag. 0.50E+00 3.1 1.93703181 -502.0230105941 5.03E-02<br> 4 P_Mix/Diag. 0.50E+00 3.0 45.59019871 -492.2330697795 9.79E+00<br> 5 P_Mix/Diag. 0.50E+00 3.0 48.91814338 -374.9656520006 1.17E+02<br> 6 P_Mix/Diag. 0.50E+00 3.0 69.47101611 -406.4005168768 -3.14E+01<br> 7 P_Mix/Diag. 0.50E+00 3.0 36.74600043 -380.0676918328 2.63E+01<br> 8 P_Mix/Diag. 0.50E+00 3.0 48.94748515 -392.5087801749 -1.24E+01<br> 9 P_Mix/Diag. 0.50E+00 3.0 30.46242012 -372.6469947785 1.99E+01<br> 10 P_Mix/Diag. 0.50E+00 3.0 46.07075397 -391.2679558033 -1.86E+01<br> 11 P_Mix/Diag. 0.50E+00 3.0 32.83490910 -371.2505905681 2.00E+01<br> 12 P_Mix/Diag. 0.50E+00 3.0 41.25239234 -390.6010089751 -1.94E+01<br> 13 P_Mix/Diag. 0.50E+00 3.0 33.25970033 -369.6625727016 2.09E+01<br> 14 P_Mix/Diag. 0.50E+00 3.0 38.73002408 -391.3077339532 -2.16E+01<br> 15 P_Mix/Diag. 0.50E+00 3.0 30.36905016 -372.6488128890 1.87E+01<br> 16 P_Mix/Diag. 0.50E+00 3.0 38.46900678 -390.6668956617 -1.80E+01<br> 17 P_Mix/Diag. 0.50E+00 3.0 33.06131483 -369.9592265337 2.07E+01<br> 18 P_Mix/Diag. 0.50E+00 3.0 36.16893740 -391.3320984391 -2.14E+01<br> 19 P_Mix/Diag. 0.50E+00 3.0 29.28636379 -372.9767537575 1.84E+01<br> 20 P_Mix/Diag. 0.50E+00 3.0 36.94075332 -390.7804045625 -1.78E+01<br><div>... ... </div><div> 301 P_Mix/Diag. 0.50E+00 3.0 32.13251949 -370.7466138227 2.02E+01<br> 302 P_Mix/Diag. 0.50E+00 3.0 33.89608510 -391.3472563977 -2.06E+01<br> 303 P_Mix/Diag. 0.50E+00 3.0 28.76614579 -373.0117030334 1.83E+01<br> 304 P_Mix/Diag. 0.50E+00 3.0 35.48857041 -390.9159106187 -1.79E+01<br> 305 P_Mix/Diag. 0.50E+00 3.0 32.13251949 -370.7466138227 2.02E+01<br> 306 P_Mix/Diag. 0.50E+00 3.0 33.89608510 -391.3472563977 -2.06E+01<br> 307 P_Mix/Diag. 0.50E+00 3.0 28.76614579 -373.0117030334 1.83E+01<br> 308 P_Mix/Diag. 0.50E+00 3.0 35.48857041 -390.9159106187 -1.79E+01<br> 309 P_Mix/Diag. 0.50E+00 3.0 32.13251949 -370.7466138227 2.02E+01<br> 310 P_Mix/Diag. 0.50E+00 3.0 33.89608510 -391.3472563977 -2.06E+01<br> 311 P_Mix/Diag. 0.50E+00 3.0 28.76614579 -373.0117030334 1.83E+01<br> 312 P_Mix/Diag. 0.50E+00 3.0 35.48857041 -390.9159106187 -1.79E+01<br> 313 P_Mix/Diag. 0.50E+00 3.0 32.13251949 -370.7466138227 2.02E+01<br> 314 P_Mix/Diag. 0.50E+00 3.0 33.89608510 -391.3472563977 -2.06E+01<br> 315 P_Mix/Diag. 0.50E+00 3.0 28.76614579 -373.0117030334 1.83E+01<br> 316 P_Mix/Diag. 0.50E+00 3.0 35.48857041 -390.9159106187 -1.79E+01<br> 317 P_Mix/Diag. 0.50E+00 3.0 32.13251949 -370.7466138227 2.02E+01<br> 318 P_Mix/Diag. 0.50E+00 3.0 33.89608510 -391.3472563977 -2.06E+01<br> 319 P_Mix/Diag. 0.50E+00 3.0 28.76614579 -373.0117030334 1.83E+01<br></div><div>... ...</div><div> 570 P_Mix/Diag. 0.50E+00 3.0 33.89608510 -391.3472563977 -2.06E+01<br> 571 P_Mix/Diag. 0.50E+00 3.0 28.76614579 -373.0117030334 1.83E+01<br> 572 P_Mix/Diag. 0.50E+00 3.0 35.48857041 -390.9159106187 -1.79E+01<br> 573 P_Mix/Diag. 0.50E+00 3.0 32.13251949 -370.7466138227 2.02E+01<br> 574 P_Mix/Diag. 0.50E+00 3.0 33.89608510 -391.3472563977 -2.06E+01<br> 575 P_Mix/Diag. 0.50E+00 3.0 28.76614579 -373.0117030334 1.83E+01<br> 576 P_Mix/Diag. 0.50E+00 3.0 35.48857041 -390.9159106187 -1.79E+01<br> 577 P_Mix/Diag. 0.50E+00 3.0 32.13251949 -370.7466138227 2.02E+01<br> 578 P_Mix/Diag. 0.50E+00 3.0 33.89608510 -391.3472563977 -2.06E+01<br> 579 P_Mix/Diag. 0.50E+00 3.0 28.76614579 -373.0117030334 1.83E+01<br><br> Leaving inner SCF loop after reaching 579 steps.<br><br><br> Electronic density on regular grids: -120.0000000014 -0.0000000014<br> Core density on regular grids: 119.9999999863 -0.0000000137<br> Total charge density on r-space grids: -0.0000000150<br> Total charge density g-space grids: -0.0000000150<br><br> Overlap energy of the core charge distribution: 0.00000247153213<br> Self energy of the core charge distribution: -698.88894716876894<br> Core Hamiltonian energy: 225.22316640293985<br> Hartree energy: 166.18671529434204<br> Exchange-correlation energy: -65.53264003349261<br><br> Total energy: -373.01170303344747<br><br> *** WARNING in qs_scf.F:601 :: SCF run NOT converged ***<br></div><div><br></div><div><br></div><div>&GLOBAL<br> PROJECT Cluster<br> RUN_TYPE ENERGY<br> PRINT_LEVEL LOW<br>&END GLOBAL<br>&FORCE_EVAL<br> METHOD QS<br> STRESS_TENSOR ANALYTICAL<br> &SUBSYS<br> &CELL<br> ABC 20 20 20<br> PERIODIC NONE<br> &END CELL<br> &COORD<br> O 1.2612663660 2.1845774270 11.3694929670<br> C 1.2612663660 2.1845774270 10.2171954095<br> Cu -0.0121442003 -0.0181624245 8.2581987614<br> Cu 2.5346769303 -0.0181624245 8.2581987614<br> Cu 5.0450654620 0.0000000000 8.2787244011<br> Cu 1.2612663660 2.1845774270 8.3671243521<br> Cu 3.8056003181 2.1831414533 8.2581987614<br> Cu 2.5321897518 4.3887532522 8.2581987614<br> Cu 2.5097112051 2.9053673915 6.2120527736<br> Cu 3.7812762676 0.7296490323 6.1914257666<br> Cu 1.2612663660 0.7429974989 6.2120527736<br> Cu 2.5225327310 1.4563849510 4.1192787010<br> &END COORD<br> &KIND O<br> BASIS_SET DZVP-GTH-PBE<br> POTENTIAL GTH-PBE-q6<br> &END KIND<br> &KIND C<br> BASIS_SET DZVP-GTH-PBE<br> POTENTIAL GTH-PBE-q4<br> &END KIND<br> &KIND Cu<br> BASIS_SET DZVP-MOLOPT-SR-GTH<br> POTENTIAL GTH-PBE-q11<br> &END KIND<br> &END SUBSYS<br> &DFT<br> BASIS_SET_FILE_NAME BASIS_SET <br> BASIS_SET_FILE_NAME BASIS_MOLOPT<br> POTENTIAL_FILE_NAME POTENTIAL<br> &QS<br> METHOD GPW<br> EPS_DEFAULT 1.0E-10<br> &END QS<br> &MGRID<br> CUTOFF 320<br> REL_CUTOFF 30<br> &END MGRID<br> &POISSON <br> PERIODIC NONE<br> POISSON_SOLVER ANALYTIC <br> &END POISSON<br> &SCF<br> MAX_SCF 579<br> &DIAGONALIZATION .TRUE.<br> ALGORITHM STANDARD<br> &END DIAGONALIZATION<br> &MIXING .TRUE.<br> ALPHA 0.5<br> METHOD DIRECT_P_MIXING<br> &END MIXING<br> &END SCF<br> &XC<br> &XC_FUNCTIONAL PBE<br> &END XC_FUNCTIONAL<br> &VDW_POTENTIAL<br> &PAIR_POTENTIAL<br> TYPE DFTD3<br> &END PAIR_POTENTIAL<br> &END VDW_POTENTIAL<br> &END XC<br> &END DFT<br>&END FORCE_EVAL<br></div></div></div><div><br></div><div>Regards</div><div><br></div><div>Jibiao Li</div></div>
<p></p>
-- <br />
You received this message because you are subscribed to the Google Groups "cp2k" group.<br />
To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br />
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CAAk9cEhBjcS9KXwdtx86cgvgyM3bxD4h997HGkmVWdbu-BsaYQ%40mail.gmail.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/CAAk9cEhBjcS9KXwdtx86cgvgyM3bxD4h997HGkmVWdbu-BsaYQ%40mail.gmail.com</a>.<br />