Hi,<div><br></div><div>I am trying to optimize a pseudopotential for Cd, but I am trying to understand the meaning of the output messages.</div><div><br></div><div>At the beginning, reference calculation was first performed on Cd, and the messages are self-explanatory (skipped and grayed below).</div><div><br></div><div>Then the optimization of Pseudopotential Parameters started and this is where I do not fully understand the output (blue below).</div><div><br></div><div>My questions are:</div><div><br></div><div>1. From Initial errors of target values, there are 8 rows, each with dE and dcharge. I assume that these are the errors of fitted energy and fitted electron density. Therefore, I will expect 8 or 16 target values to meet. But the message "Number of target values reached: 8 of 13" suggested that there are 13 targets, not 8 or 16, or 8+3 or 16+3 (due to three targets for wavefunction at R=0). May I know what the 13 targets are? What are the default criteria for these targets?</div><div><br></div><div>2. After the value of dE and dcharge, there is a [ ] with either a O, X or a number inside. e.g. 0.623818[99] or -0.058127[ 0]. What does this bracket value mean? Pass? Fail? If so, what does the number mean?</div><div><br></div><div>3. "POWELL| Start optimization 1 of total 1 rhobeg = 0.50000000</div> POWELL| Initial value of function 740298.7081922793"<div> What are rhobeg and the "function"? </div><div><br></div><div>4. The optimization will stop before max iterations has reached and before all target values are reached. Therefore, I am confused as to what determines the criteria for it to stop? </div><div><br></div><div>Really sorry for so many questions, and many thanks for your kind help. I also read the ppt by Saliang Ling but still struggle to understand the process of this. </div><div><br></div><div>Many thanks.</div><div><br></div><div>Elvis</div><div><div><br></div><div><br></div><div><br></div><div><font color="#808080">*******************************************************************************<br> ************************** Calculate Reference States *************************<br> *******************************************************************************<br><br> METHOD | Restricted Kohn-Sham Calculation<br> METHOD | Relativistic Calculation using Douglas-Kroll 2nd order<br> FUNCTIONAL| ROUTINE=DEFAULT<br> FUNCTIONAL| BECKE88:<br> FUNCTIONAL| A. Becke, Phys. Rev. A 38, 3098 (1988) {LDA version} <br> FUNCTIONAL| LYP:<br> FUNCTIONAL| C. Lee, W. Yang, R.G. Parr, Phys. Rev. B, 37, 785 (1988) {LDA versi<br> FUNCTIONAL| on} <br> FUNCTIONAL| VWN:<br> FUNCTIONAL| S. H. Vosko, L. Wilk and M. Nusair, Can. J. Phys. 58, 1200 (1980) {<br> FUNCTIONAL| LDA version} <br> FUNCTIONAL| XALPHA:<br> FUNCTIONAL| Dirac/Slater local exchange; parameter= 0.666 {LDA} <br><br> Electronic structure<br> Total number of core electrons 0.00<br> Total number of valence electrons 48.00<br> Total number of electrons 48.00<br> Multiplicity not specified<br> S 2.00 2.00 2.00 2.00 2.00<br> P 6.00 6.00 6.00<br> D 10.00 10.00<br><br><br> *******************************************************************************<br> Iteration Convergence Energy [au]<br> *******************************************************************************<br> 1 11.0710 -5553.033251942199<br> 2 9.98845 -5568.470200394775<br> ..........<br> 78 0.346994E-09 -5592.968730366133<br> 79 0.193050E-09 -5592.968730366132<br><br> Energy components [Hartree] Total Energy :: -5592.968730366132<br> Band Energy :: -3391.303995949936<br> Kinetic Energy :: 6378.421633969732<br> Potential Energy :: -11971.390364335864<br> Virial (-V/T) :: 1.876857795129<br> Core Energy :: -7706.975722448386<br> XC Energy :: -125.445473720284<br> Coulomb Energy :: 2270.118666257022<br> HF Exchange Energy :: -30.666200454485<br> Confinement :: 0.051371850047<br><br> Orbital energies State L Occupation Energy[a.u.] Energy[eV]<br><br> 1 0 2.000 -975.295453 -26539.138941<br> 2 0 2.000 -145.487814 -3958.924755<br> 3 0 2.000 -27.394306 -745.436967<br> 4 0 2.000 -4.057615 -110.413307<br> 5 0 2.000 -0.225927 -6.147778<br> 6 0 0.000 0.048603 1.322544<br> 7 0 0.000 0.132323 3.600681<br><br> 1 1 6.000 -130.622205 -3554.410964<br> 2 1 6.000 -22.476618 -611.619880<br> 3 1 6.000 -2.591536 -70.519289<br> 4 1 0.000 -0.017937 -0.488096<br> 5 1 0.000 0.088544 2.409405<br><br> 1 2 10.000 -14.735017 -400.960196<br> 2 2 10.000 -0.488944 -13.304855<br> 3 2 0.000 0.084674 2.304104<br> 4 2 0.000 0.151310 4.117349<br><br><br> Total Electron Density at R=0: 359608.376288</font><br></div><div><br></div><div><br></div><div><font color="#0000ff">*******************************************************************************<br> ********************* Optimize Pseudopotential Parameters *********************<br> *******************************************************************************<br><br> POWELL| Start optimization procedure<br><br> POWELL| Total number of parameters in optimization 17<br><br> POWELL| Initial errors of target values<br><br> Reference configuration 1 Method number 1<br> L N Occupation Eigenvalue [eV] dE [eV] dCharge <br> 0 1 2.00 -6.2171153633 VA -0.069337[ 1] 0.005616[ 0]<br> 0 2 0.00 1.3168035255 U1 -0.005740[ X] 0.000097[ X]<br> 0 3 0.00 3.5930477832 U2 -0.007633[ X] 0.001484[ 0]<br> 1 1 0.00 -0.5462229340 U1 -0.058127[ 0] 0.009261[ X]<br> 1 2 0.00 2.3914339039 U2 -0.017971[ X] 0.000815[ 0]<br> 2 1 10.00 -12.6810374896 VA 0.623818[99] -0.001745[ 0]<br> 2 2 0.00 2.3141070612 U1 0.010003[ X] -0.002840[ X]<br> 2 3 0.00 4.1282451148 U2 0.010896[ X] -0.002148[ 0]<br><br> Number of target values reached: 8 of 13<br><br> POWELL| Start optimization 1 of total 1 rhobeg = 0.50000000<br> POWELL| Initial value of function 740298.7081922793<br> POWELL| Reached 1% of maximal function calls 41120.1595559852<br> POWELL| Reached 2% of maximal function calls 41120.1595559852<br> POWELL| Reached 3% of maximal function calls 41120.1595559852<br> POWELL| Reached 4% of maximal function calls 41120.1595559852<br> POWELL| Reached 5% of maximal function calls 41120.1595559852<br> POWELL| Reached 6% of maximal function calls 41120.1595559852<br> POWELL| Reached 7% of maximal function calls 41120.0669873473<br> POWELL| Reached 8% of maximal function calls 41119.9831064879<br> POWELL| Reached 9% of maximal function calls 41119.8723220943<br> POWELL| Reached 10% of maximal function calls 41119.7673874507<br> POWELL| Reached 11% of maximal function calls 41119.6696953685<br> POWELL| Reached 12% of maximal function calls 41119.5897243914<br> POWELL| Reached 13% of maximal function calls 41119.5033784884<br> POWELL| Reached 14% of maximal function calls 41119.4436297677<br> POWELL| Reached 15% of maximal function calls 41119.3975932743<br> POWELL| Reached 16% of maximal function calls 41119.3195918762<br> POWELL| Reached 17% of maximal function calls 41119.2325561513<br> POWELL| Reached 18% of maximal function calls 41119.1288077132<br> POWELL| Reached 19% of maximal function calls 41119.0352172767<br> POWELL| Reached 20% of maximal function calls 41119.0129096710<br> POWELL| RMS average of variables 0.1212678138<br> POWELL| Number of function evaluations 1013<br> POWELL| Final value of function 41119.0129096710<br><br> POWELL| Final errors of target values<br><br> Reference configuration 1 Method number 1<br> L N Occupation Eigenvalue [eV] dE [eV] dCharge <br> 0 1 2.00 -6.0725948581 VA 0.075184[26] -0.003391[ 0]<br> 0 2 0.00 1.3210658221 U1 -0.001478[ X] 0.001064[ X]<br> 0 3 0.00 3.5925745447 U2 -0.008106[ X] 0.000454[ 0]<br> 1 1 0.00 -0.5039255745 U1 -0.015830[ X] 0.001662[ X]<br> 1 2 0.00 2.3985479955 U2 -0.010857[ X] 0.000554[ 0]<br> 2 1 10.00 -13.4325992771 VA -0.127744[74] 0.001469[ 0]<br> 2 2 0.00 2.2973778076 U1 -0.006726[ X] -0.000473[ X]<br> 2 3 0.00 4.1092122101 U2 -0.008137[ X] -0.000779[ 0]<br> s-states N= 1 Wavefunction at r=0: 0.002894[ 0]<br> s-states N= 2 Wavefunction at r=0: -0.002251[ 0]<br> s-states N= 3 Wavefunction at r=0: -0.002464[ 0]<br><br> Number of target values reached: 9 of 13<br><br><br><br> NORMAL TERMINATION OF <br> <br> **** ****** **** **** <br> ** ** ****** ** ** ****** <br> ****** ** ** ** ** ** <br> ** ** ** **** ** ** </font><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br><div><br></div><div><br></div><div><br></div></div></div>
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