<div dir="ltr"><div><div><div>Dear Matt, </div>Thank you for such a quick reply. I will do my calculation by changing the pre-conditioner. Just I would like to mention that the above two possibilities which you have mentioned are unlikely for my case because the structure is an already optimized one using other method (PBE) and as it is a quantum dot, it can't be metallic. Any ways, I will do my calculation and let you know whether it is working or not. </div>Thank you once again, </div>Sincerely, Sharma. </div><div class="gmail_extra"> <div><div dir="ltr"> ******************************************************** Chaitanya Sharma, Prof. Bala and Prof. Pati's groups, Chemistry and Physics Materials unit, JNCASR, BANGLORE, Lab:: (080-2208) 2581, 2809 <a href="https://sites.google.com/site/sharmasrkcyamijala/" target="_blank">https://sites.google.com/site/sharmasrkcyamijala/</a> ********************************************************* </div></div> <div class="gmail_quote">On Thu, Aug 22, 2013 at 12:05 AM, Matt W <<a href="mailto:MattWa...@gmail.com" target="_blank">MattWa...@gmail.com</a>> wrote: <blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"> <div dir="ltr"><div>Hi, </div><div> </div><div>this seems to occur in some systems, sorry no deep physical understanding of the problem - could well be that your geometry is not ideal / nearly metallic electronic structure. A sure sign is that the electron density projected onto the RS grid starts to get (significantly - losing noticable numbers of electrons) worse as the calculation goes on.</div> <div> </div><div>FULL_ALL preconditioner is quite aggressive - pragmatically try switching to FULL_SINGLE_INVERSE for an ENERGY calculation until (very nearly) converged, then go back to FULL_ALL. The speed gains (in SCF cycles) are probably only worth it for long MD runs anyway. </div> <div> </div><div>Matt</div><div> </div>On Wednesday, August 21, 2013 2:54:12 PM UTC+1, Sharma SRK Chaitanya Yamijala wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"> <div dir="ltr">Dear all CP2K users, I am trying to optimize a Graphene Quantum Dot using BLYP-DFT-D3/DZVP method as implemented in CP2K. While optimizing I have observed that, SCF energy is decreasing (i.e. becoming more negative) at the beginning of the run, but after few outer-SCF loops, the energy starts increasing and the increment is going on and on if I am leaving the system to run. Also, I have observed that the inner-SCF energy has reached a convergence (for this system) value of ~ 10^(-5) after 2 outer-SCF cycles (where my EPS_SCF is 1.0E-6) and after the beginning of the 3rd outer-SCF tolerance has increased to a value of ~ 10^(-3). I would like to get your suggestions on any way to avoid this convergence issue. The input file and the output file (just before and after the 2nd outer-SCF) are given below (hopping they may be help you in suggesting). Thank you all, Sincerely, Sharma. P.S: I have checked in the mailing list but I couldn't exactly found any post on this issue (though there are on BOMD-energy increment etc.) <div style="text-align:center"> Input_file: </div> &FORCE_EVAL METHOD Quickstep &DFT CHARGE = 0 MULTIPLICITY = 2 LSD # for odd number of electrons and specifying this keyword itself enforces for spin-polarized calculations BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 320 NGRIDS 5 REL_CUTOFF 40 &END MGRID &QS METHOD GPW EPS_DEFAULT 1.0E-10 &END QS &SCF SCF_GUESS RESTART EPS_SCF 1.0E-6 MAX_SCF 100 &OUTER_SCF EPS_SCF 1.0E-6 MAX_SCF 500 &END &OT MINIMIZER CG PRECONDITIONER FULL_ALL ENERGY_GAP 0.001 STEPSIZE 0.05 &END &END SCF &XC &XC_FUNCTIONAL BLYP &END XC_FUNCTIONAL &XC_GRID XC_DERIV SPLINE2 XC_SMOOTH_RHO NN50 &END XC_GRID &vdW_POTENTIAL DISPERSION_FUNCTIONAL PAIR_POTENTIAL # POTENTIAL_TYPE is alias to DISPERSION_FUNCTIONAL &PAIR_POTENTIAL TYPE DFTD3 PARAMETER_FILE_NAME dftd3.dat REFERENCE_FUNCTIONAL BLYP &END PAIR_POTENTIAL &END vdW_POTENTIAL &END XC &POISSON POISSON_SOLVER WAVELET PERIODIC NONE &END POISSON &END DFT &SUBSYS &CELL ABC 38.0 38.0 38.0 ALPHA_BETA_GAMMA 90.0 90.0 90.00 PERIODIC NONE &END CELL &TOPOLOGY &CENTER_COORDINATES &END &END &COORD @INCLUDE gqd_270.xyz &END COORD &KIND H BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-BLYP-q1 &END KIND &KIND C BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-BLYP-q4 &END KIND &KIND N BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-BLYP-q5 &END KIND &END SUBSYS &END FORCE_EVAL &GLOBAL PROJECT au20_tetra_on_n-gqd RUN_TYPE GEO_OPT PRINT_LEVEL MEDIUM &END GLOBAL &MOTION &GEO_OPT OPTIMIZER BFGS MAX_ITER 5000 MAX_FORCE 1.00D-4 TYPE MINIMIZATION &END &END MOTION ########################################################################################################################### <div style="text-align:center">OUTPUT-FILE:</div> 98 OT LS 0.54E-01 6.9 -1982.8376246687 Trace(PS): 1174.9999638412 Electronic density on regular grids: -1174.9999638398 0.0000361602 Core density on regular grids: 1174.9999998887 -0.0000001113 Total charge density on r-space grids: 0.0000360489 Total charge density g-space grids: 0.0000360489 99 OT CG 0.54E-01 12.3 0.00000845 -1982.8383595833 -7.61E-05 Trace(PS): 1174.9999635922 Electronic density on regular grids: -1174.9999635907 0.0000364093 Core density on regular grids: 1174.9999998887 -0.0000001113 Total charge density on r-space grids: 0.0000362980 Total charge density g-space grids: 0.0000362980 100 OT LS 0.22E+00 6.9 -1982.8383813757 *** SCF run NOT converged *** Electronic density on regular grids: -1174.9999635907 0.0000364093 Core density on regular grids: 1174.9999998887 -0.0000001113 Total charge density on r-space grids: 0.0000362980 Total charge density g-space grids: 0.0000362980 Overlap energy of the core charge distribution: 0.00005046108667 Self energy of the core charge distribution: -4271.91259980407449 Core Hamiltonian energy: 1351.88408937624945 Hartree energy: 1448.17384258600623 Exchange-correlation energy: -510.06161737575133 Dispersion energy: -0.92214661917833 Total energy: -1982.83838137566136 outer SCF iter = 3 RMS gradient = 0.84E-05 energy = -1982.8383813757 ----------------------------------- OT --------------------------------------- Allowing for rotations: F Optimizing orbital energies: F Minimizer : CG : conjugate gradient Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT Line search : 2PNT : 2 energies, one gradient stepsize : 0.05000000 energy_gap : 0.00100000 eps_taylor : 0.10000E-15 max_taylor : 4 mixed_precision : F ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ Trace(PS): 1174.9999628452 Electronic density on regular grids: -1174.9999628438 0.0000371562 Core density on regular grids: 1174.9999998887 -0.0000001113 Total charge density on r-space grids: 0.0000370449 Total charge density g-space grids: 0.0000370449 1 OT CG 0.50E-01 24.7 0.00073898 -1982.8383578477 1.74E-06 Trace(PS): 1174.6089204778 Electronic density on regular grids: -1174.6089204763 0.3910795237 Core density on regular grids: 1174.9999998887 -0.0000001113 Total charge density on r-space grids: 0.3910794124 Total charge density g-space grids: 0.3910794124 2 OT LS 0.16E-01 6.8 -1982.7669389193 Trace(PS): 1174.8781005916 Electronic density on regular grids: -1174.8781005901 0.1218994099 Core density on regular grids: 1174.9999998887 -0.0000001113 Total charge density on r-space grids: 0.1218992986 Total charge density g-space grids: 0.1218992986 3 OT CG 0.16E-01 12.3 0.00075231 -1982.7595972134 7.88E-02 </div></blockquote></div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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