# [CP2K-user] [CP2K:18264] How to understand output of ATOM / pseudopotential optimization

Elvis elvisnwh at gmail.com
Wed Dec 28 15:50:21 UTC 2022

```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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******   **   **  ** **  **
**  **   **    ****  **  **

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