[CP2K-user] [CP2K:18280] How to understand output of ATOM / pseudopotential optimization
Jürg Hutter
hutter at chem.uzh.ch
Tue Jan 3 12:40:42 UTC 2023
Hi
1) Have a look at https://github.com/juerghutter/GTH for input examples.
There you can find typical target values for orbital energies and weights for
the different properties.
2) [x] means that this is either not considered or the target values has been reached.
[50] % contribution to the functional value. This value depends on the error and weight of all
target values
3) rhobeg : step size of initial search - large value means to start very coarse search
function: function to be optimized (e.g. from the Cd PBE examples, we stopped at a value of 0.33)
4) There are many local minima and a full optimization requires many restarts and hand tuning
of options. You need to build up some experience to efficiently handle this.
regards
JH
________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Elvis <elvisnwh at gmail.com>
Sent: Wednesday, December 28, 2022 4:50 PM
To: cp2k
Subject: [CP2K:18264] How to understand output of ATOM / pseudopotential optimization
Hi,
I am trying to optimize a pseudopotential for Cd, but I am trying to understand the meaning of the output messages.
At the beginning, reference calculation was first performed on Cd, and the messages are self-explanatory (skipped and grayed below).
Then the optimization of Pseudopotential Parameters started and this is where I do not fully understand the output (blue below).
My questions are:
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?
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?
3. "POWELL| Start optimization 1 of total 1 rhobeg = 0.50000000
POWELL| Initial value of function 740298.7081922793"
What are rhobeg and the "function"?
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?
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.
Many thanks.
Elvis
*******************************************************************************
************************** Calculate Reference States *************************
*******************************************************************************
METHOD | Restricted Kohn-Sham Calculation
METHOD | Relativistic Calculation using Douglas-Kroll 2nd order
FUNCTIONAL| ROUTINE=DEFAULT
FUNCTIONAL| BECKE88:
FUNCTIONAL| A. Becke, Phys. Rev. A 38, 3098 (1988) {LDA version}
FUNCTIONAL| LYP:
FUNCTIONAL| C. Lee, W. Yang, R.G. Parr, Phys. Rev. B, 37, 785 (1988) {LDA versi
FUNCTIONAL| on}
FUNCTIONAL| VWN:
FUNCTIONAL| S. H. Vosko, L. Wilk and M. Nusair, Can. J. Phys. 58, 1200 (1980) {
FUNCTIONAL| LDA version}
FUNCTIONAL| XALPHA:
FUNCTIONAL| Dirac/Slater local exchange; parameter= 0.666 {LDA}
Electronic structure
Total number of core electrons 0.00
Total number of valence electrons 48.00
Total number of electrons 48.00
Multiplicity not specified
S 2.00 2.00 2.00 2.00 2.00
P 6.00 6.00 6.00
D 10.00 10.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 11.0710 -5553.033251942199
2 9.98845 -5568.470200394775
..........
78 0.346994E-09 -5592.968730366133
79 0.193050E-09 -5592.968730366132
Energy components [Hartree] Total Energy :: -5592.968730366132
Band Energy :: -3391.303995949936
Kinetic Energy :: 6378.421633969732
Potential Energy :: -11971.390364335864
Virial (-V/T) :: 1.876857795129
Core Energy :: -7706.975722448386
XC Energy :: -125.445473720284
Coulomb Energy :: 2270.118666257022
HF Exchange Energy :: -30.666200454485
Confinement :: 0.051371850047
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -975.295453 -26539.138941
2 0 2.000 -145.487814 -3958.924755
3 0 2.000 -27.394306 -745.436967
4 0 2.000 -4.057615 -110.413307
5 0 2.000 -0.225927 -6.147778
6 0 0.000 0.048603 1.322544
7 0 0.000 0.132323 3.600681
1 1 6.000 -130.622205 -3554.410964
2 1 6.000 -22.476618 -611.619880
3 1 6.000 -2.591536 -70.519289
4 1 0.000 -0.017937 -0.488096
5 1 0.000 0.088544 2.409405
1 2 10.000 -14.735017 -400.960196
2 2 10.000 -0.488944 -13.304855
3 2 0.000 0.084674 2.304104
4 2 0.000 0.151310 4.117349
Total Electron Density at R=0: 359608.376288
*******************************************************************************
********************* Optimize Pseudopotential Parameters *********************
*******************************************************************************
POWELL| Start optimization procedure
POWELL| Total number of parameters in optimization 17
POWELL| Initial errors of target values
Reference configuration 1 Method number 1
L N Occupation Eigenvalue [eV] dE [eV] dCharge
0 1 2.00 -6.2171153633 VA -0.069337[ 1] 0.005616[ 0]
0 2 0.00 1.3168035255 U1 -0.005740[ X] 0.000097[ X]
0 3 0.00 3.5930477832 U2 -0.007633[ X] 0.001484[ 0]
1 1 0.00 -0.5462229340 U1 -0.058127[ 0] 0.009261[ X]
1 2 0.00 2.3914339039 U2 -0.017971[ X] 0.000815[ 0]
2 1 10.00 -12.6810374896 VA 0.623818[99] -0.001745[ 0]
2 2 0.00 2.3141070612 U1 0.010003[ X] -0.002840[ X]
2 3 0.00 4.1282451148 U2 0.010896[ X] -0.002148[ 0]
Number of target values reached: 8 of 13
POWELL| Start optimization 1 of total 1 rhobeg = 0.50000000
POWELL| Initial value of function 740298.7081922793
POWELL| Reached 1% of maximal function calls 41120.1595559852
POWELL| Reached 2% of maximal function calls 41120.1595559852
POWELL| Reached 3% of maximal function calls 41120.1595559852
POWELL| Reached 4% of maximal function calls 41120.1595559852
POWELL| Reached 5% of maximal function calls 41120.1595559852
POWELL| Reached 6% of maximal function calls 41120.1595559852
POWELL| Reached 7% of maximal function calls 41120.0669873473
POWELL| Reached 8% of maximal function calls 41119.9831064879
POWELL| Reached 9% of maximal function calls 41119.8723220943
POWELL| Reached 10% of maximal function calls 41119.7673874507
POWELL| Reached 11% of maximal function calls 41119.6696953685
POWELL| Reached 12% of maximal function calls 41119.5897243914
POWELL| Reached 13% of maximal function calls 41119.5033784884
POWELL| Reached 14% of maximal function calls 41119.4436297677
POWELL| Reached 15% of maximal function calls 41119.3975932743
POWELL| Reached 16% of maximal function calls 41119.3195918762
POWELL| Reached 17% of maximal function calls 41119.2325561513
POWELL| Reached 18% of maximal function calls 41119.1288077132
POWELL| Reached 19% of maximal function calls 41119.0352172767
POWELL| Reached 20% of maximal function calls 41119.0129096710
POWELL| RMS average of variables 0.1212678138
POWELL| Number of function evaluations 1013
POWELL| Final value of function 41119.0129096710
POWELL| Final errors of target values
Reference configuration 1 Method number 1
L N Occupation Eigenvalue [eV] dE [eV] dCharge
0 1 2.00 -6.0725948581 VA 0.075184[26] -0.003391[ 0]
0 2 0.00 1.3210658221 U1 -0.001478[ X] 0.001064[ X]
0 3 0.00 3.5925745447 U2 -0.008106[ X] 0.000454[ 0]
1 1 0.00 -0.5039255745 U1 -0.015830[ X] 0.001662[ X]
1 2 0.00 2.3985479955 U2 -0.010857[ X] 0.000554[ 0]
2 1 10.00 -13.4325992771 VA -0.127744[74] 0.001469[ 0]
2 2 0.00 2.2973778076 U1 -0.006726[ X] -0.000473[ X]
2 3 0.00 4.1092122101 U2 -0.008137[ X] -0.000779[ 0]
s-states N= 1 Wavefunction at r=0: 0.002894[ 0]
s-states N= 2 Wavefunction at r=0: -0.002251[ 0]
s-states N= 3 Wavefunction at r=0: -0.002464[ 0]
Number of target values reached: 9 of 13
NORMAL TERMINATION OF
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