Execution Types
Non-interactive execution
Non-interactive execution is the preferred method of running OPIUM. It is called using the following:
$ ./opium input.param output.txt command1 command2 ...
Where
input.paramis a parameter file with the necessary keyblocksoutput.txtis the output file to be createdcommand1,command2, etc are different commands that can be executed
For example, given some parameter file c.param, to do the all-electron (AE) solve, generate the pseudopotential,
generate a report, and write the output to a .upf file for quantum ESPRESSO, one should execute the following command:
$ ./opium c.param output.txt ae ps rpt upf
As of the 1.0.1 release, .param is implied, so it is not required to be specified.
Interactive execution
Note
Interactive execution is not tested as thoroughly as non-interactive use and should be avoided if possible.
To call OPIUM in interactive mode, do not place any commands after the log file:
$ ./opium input.param output.txt
This will create a prompt where commands can be specified dynamically as the program runs:
$ opium[param=input.param|log=output.txt|verb=0]>> command1 command2
$ opium[param=input.param|log=output.txt|verb=0]>> command3
The output will be identical to if the commands were called by the non-interactive mode.
Interactive mode also has some commands that are not available normally.
To exit the interactive mode, type the command exit.
Commands
The following commands are available in the current release of OPIUM.
Pseudopotential construction
Command |
Description |
|---|---|
|
Performs all electron (AE) solve of the atom |
|
Construct a pseudopotential from the AE solve |
|
Solve using the pseudopotential for a reference state |
|
Solve using the pseudopotential and AE for test configurations |
|
Optimize the kinetic energy using the RRKJ method |
|
Shorthand for |
Output style
Command |
Description |
|---|---|
|
Generate v2.0.1 |
|
Generate legacy |
|
Generates |
|
Generate |
|
Generate |
|
Generate |
Plotting
Command |
Description |
|---|---|
|
Plots all-electron wavefunctions |
|
Plots pseudo and all-electron wavefunctions |
|
Plots core, valence, and partial core densities |
|
Plots screened pseudopotentials |
|
Plots the ionic (descreened) pseudopotentials |
|
Plots the q-space pseudo-wavefunctions and potentials |
|
Plots logarithmic derivative state in the |
Interactive mode
Command |
Description |
|---|---|
|
Toggles verbosity flag in interactive mode |
|
Prints command line help |
|
Prints plotting help |
|
Prints keyblock help |
|
Exits the interactive mode |
Reports
Command |
Description |
|---|---|
|
Generate a report file |
Parameter File
OPIUM parameter files are structured using keyblocks that are parsed by the FlexiLib library.
* indicates a mandatory keyblock.
[Atom]*
Basic information regarding the atom and its orbitals.
[Atom]
symbol
orbitals
nlm occupation eigenvalue
nlm occupation eigenvalue
nlm occupation eigenvalue
...
Name |
Format |
Description |
|---|---|---|
|
1 or 2 characters |
Atomic symbol of the atom |
|
integer |
Number of reference orbitals |
|
integer |
Quantum numbers of the orbital |
|
float |
Occupation of the orbital |
|
|
Initial eigenvalue guess, |
Example:
[Atom]
C
3
100 2.0 -
200 2.0 -
210 2.3 -0.3
An unbound valence state can be indicated by making the occupation value negative.
This invokes the Hamman generalized state method and the occupation is set to 0.
You should also specify an eigenvalue guess (can be positive or negative) for
the energy of this state. If a - is in the eigenvalue guess,
the energy of this state is set to 0.0.
[Pseudo]*
Information on the number of orbitals in the pseudopotential,
where the cutoff for the pseudopotential construction should be, as well as what method to
use when constructing the pseudopotential. The method is determined solely by the first character.
For instance, putting opt will also invoke the optimized pseudopotential method.
[Pseudo]
orbitals
rc
rc
rc
...
method
Name |
Format |
Description |
|---|---|---|
|
integer |
Number of orbitals in the pseudopotential |
|
float |
Cutoff radius for a single pseudo orbital |
|
|
Optimized ( |
Note
If the optimized pseudopotential method is used, the [Optinfo] keyblock is
mandatory.
Example:
[Pseudo]
3
1.5
1.6
1.6
o
[Optinfo]
Additional information needed for the optimized pseudopotential construction method. This keyblock is mandatory if the optimized pseudopotential method is used.
[Optinfo]
qc bessel-functions
qc bessel-functions
qc bessel-functions
...
Name |
Format |
Description |
|---|---|---|
|
float |
Cut-off wavevector qc for an orbital |
|
integer |
Number of bessel functions for an orbital |
Example:
[Optinfo]
6.00 4
7.07 10
4.00 5
[XC]*
The choice of exchange-correlation functional to use in the pseudopotential construction.
[XC]
functional
Name |
Format |
Description |
|---|---|---|
|
string |
Desired exchange-correlation functional |
Currently, the following functionals are supported by OPIUM:
String |
Functional |
|---|---|
|
Perdew-Zunger LDA |
|
Perdew-Wang LDA |
|
Perdew-Burke-Ernzerhof (PBE) GGA |
|
Hartree-Fock pseudopotential |
|
PBE0 hybrid functional |
|
wPBE0 range-separated hybrid functional |
Note
[HFsmooth] needs to be used to maintain the coulombic behavior outside the cutoff radius
for hf, pbe0, and wpbe0. Relativity is also not yet supported for pbe0 and
wpbe0.
Example:
[XC]
gga
[Pcc]
Options for applying a partial core correction. The default core radius is 0.0
(meaning no partial-core) and the default method, and if a radius but no method is specified,
lfc is used.
[Pcc]
radius
method
Name |
Format |
Description |
|---|---|---|
|
float |
Partial core radius |
|
|
Louie, Froyen, and Cohen ( |
Example:
[Pcc]
0.50
lfc
[Relativity]
Whether relativistic corrections should be applied. Default is no relativistic corrections.
[Relativity]
method
Name |
Format |
Description |
|---|---|---|
|
|
Non-relativistic ( |
Fully-relativistic calculations also include spin-orbit coupling.
Example:
[Relativity]
nrl
[Grid]
The radial grid the calculation should be done on. Defaults parameters are
np = 1201, a = 0.0001, and b = 0.013.
[Grid]
np a b
Name |
Format |
Description |
|---|---|---|
|
integer |
Number of grid points |
|
float |
Grid parameter |
|
float |
Grid parameter |
The grid is created by the following formula:
Example:
[Grid]
3000 0.0001 0.010
[Tol]
The convergence tolerance for density-functional procedures. Default parameters
are etol = 1e-6 and vtol = 1e-8.
[Tol]
etol vtol
Name |
Format |
Description |
|---|---|---|
|
float |
Tolerance for the energy |
|
float |
Tolerance for the potential |
Example:
[Tol]
1e-8 1e-10
[Configs]
Test configurations to see how much the pseudopotential differs from the all-electron
calculations for a set of given states. The valence orbitals must be in same order as the
reference states in the [Atom] keyblock.
[Configs]
configurations
nlm occupation eigenvalue
nlm occupation eigenvalue
nlm occupation eigenvalue
...
nlm occupation eigenvalue
nlm occupation eigenvalue
nlm occupation eigenvalue
...
...
Name |
Format |
Description |
|---|---|---|
|
integer |
Number of test configurations |
|
integer |
Quantum numbers of the orbital |
|
float |
Occupation of the orbital |
|
|
Initial eigenvalue guess, |
Example:
[Configs]
3
100 2.0 -
200 2.0 -
210 2.0 -
100 2.0 -
200 2.0 -
210 1.5 -
100 2.0 -
200 2.0 -
210 1.0 -
[KBDesign]
Parameters for the designed non-local pseudopotential approach of Ramer and Rappe. Default is no optimization functions.
[KBdesign]
local-orbital
boxes
unit left right depth
unit left right depth
unit left right depth
...
Name |
Format |
Description |
|---|---|---|
|
integer or char |
Angular momentum of the local potential |
|
integer |
Number of functions for the designed non-local procedure |
|
|
Left and right edge will be in units of bohr ( |
|
float or integer |
Left edge for box optimization |
|
float or integer |
Right edge for box optimization |
|
float |
Depth for box optimization |
Example:
[KBdesign]
s
3
au 1.0 1.5 -0.3
gp 500 750 -0.4
au 0.0 0.5 -1.3
[HFSmooth]
Trail and Needs self-consistent approach to localize
the ionic pseudopotential beyond cutoff radius. If valence orbital cutoff
radii are set to 0.0, the cutoff radii from [Pseudo] will be used.
Default is not dampening and 1e-6 for optimization tolerance.
[HFSmooth]
option
tolerance
cutoff cutoff cutoff ...
The localized ionic potential is defined as
Where
The options for dampening functions gives the following choices, with 0 being no dampening.
1:
2:
3:
4:
Example:
[HFSmooth]
1
1e-6
0.0 0.0 0.0
[Loginfo]
Information for the logarithmic derivatives.
[Loginfo]
configuration
radius min-energy max-energy
Name |
Format |
Description |
|---|---|---|
|
integer |
Configuration number in |
|
float |
Radius for logarithmic derivatives |
|
float |
Minimum energy |
|
float |
Maximum energy |
Example:
[Loginfo]
1
2.2 -2.0 2.0
Output File
The output file is split into the following sections, depending on what commands were executed. In this section we will use the output file from the Hydrogen tutorial as an example.
Welcome
The log file begins with a welcome message and writes out most of the parameters of the calculation. Below is an example of a welcome message in OPIUM 4.1. When running non-interactively, this section is at the beginning of every log file. In interactive mode this section is written after every carriage return.
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
OPIUM Version: 4.1
=====================================
See https://opium-psp.readthedocs.io for help and information
Copyright 2024 : The OPIUM project
Compile host : Host-Name
Compile OS : OS-Lame
Compile date : Fri Aug 9 02:36:21 EDT 2024
Execution host : wlan.private.upenn.edu
time of execution: Wed Sep 18 23:20:46 2024
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Reading parameter file: <h.param> ...
File prefix : h
Element : Hydrogen (H)
Z : 1
Number of all-electron orbitals : 1
Number of pseudo orbitals : 1
Pseudopotential is non-relativistic
Exchage-correlation functional is : Perdew, Burke, Ernzerhof GGA
GGA smoothed from 0 to 0.001000 bohr using switch to LDA
The s potential is used for the KB construction
Optimized (RRKJ) pseudopotential method will be used
nl cutoff radii q-max # bessel functions
1s 1.400 5.500 4
Reference Configuration: core <-/-> valence
<-/-> 1s1
Grid definitions:
a_grid=1.00e-04 b_grid=1.30e-02 # points=1076
r(1)=1.00e-04 r(np)=1.17e+02
dEmax tolerance: 1.00e-08 dVmax tolerance: 1.00e-06
Starting calculation...
All-Electron (ae)
The first part of the AE section shows the convergence of the total energy (Etot), the orbital energy
(Ebs) and the sum of the Hartree and exchange/correlation energy (Ehxc). Also,
the largest change in the eigenvalues and the potential is printed. Then the file summerizes
summary of the eigenvalues and partial norm of each wavefunction, which is the integral from the cutoff
radius to infinity. The partial norm is only calculated for valence states.
========================================================================
Begin AE calculation
========================================================================
Performing non-relativistic AE calculation...
Core orbitals -
Valence orbitals -
|100> 1.000 -1.000 1
---------Eigenvalue guesses---------
1s -1.00000000
iter Etot Ebs Ehxc de_max dv_max
1 -1.4759780 -1.0000000 -0.4759780 0.00E+00 0.20E+01
2 -1.2066359 -0.7476490 -0.4589869 0.25E+00 0.10E+01
3 -0.9424939 -0.5007015 -0.4417924 0.33E+00 0.17E-01
4 -0.9194252 -0.4783007 -0.4411246 0.45E-01 0.42E-02
5 -0.9177304 -0.4768898 -0.4408407 0.29E-02 0.16E-02
6 -0.9177335 -0.4770052 -0.4407283 0.24E-03 0.11E-02
7 -0.9178008 -0.4771188 -0.4406820 0.24E-03 0.39E-03
8 -0.9178164 -0.4771560 -0.4406605 0.78E-04 0.20E-03
9 -0.9178308 -0.4771782 -0.4406526 0.47E-04 0.20E-03
10 -0.9178437 -0.4771932 -0.4406505 0.32E-04 0.14E-03
11 -0.9178526 -0.4772021 -0.4406505 0.19E-04 0.95E-04
12 -0.9178576 -0.4772066 -0.4406510 0.96E-05 0.59E-04
13 -0.9178601 -0.4772087 -0.4406514 0.44E-05 0.36E-04
14 -0.9178612 -0.4772095 -0.4406517 0.17E-05 0.21E-04
15 -0.9178616 -0.4772098 -0.4406518 0.56E-06 0.13E-04
16 -0.9178617 -0.4772098 -0.4406519 0.12E-06 0.75E-05
17 -0.9178617 -0.4772098 -0.4406519 0.14E-07 0.45E-05
18 -0.9178617 -0.4772098 -0.4406519 0.32E-07 0.27E-05
19 -0.9178617 -0.4772098 -0.4406519 0.16E-07 0.16E-05
20 -0.9178617 -0.4772098 -0.4406519 0.16E-08 0.97E-06
20 iterations: (units are Ry and bohr)
Energy: -0.91786170 Ebs: 0.47720981
Eh: 0.57961839 Ex : 0.00000000
Orbital Filling Eigenvalues Norm(rc->oo) Peak
|100> 1.000 -0.477210 0.517325 1.033199
========================================================================
End AE calculation
========================================================================
Pseudopotential (ps)
The first section displays the state being pseudized, its eigenvalue, selected wavevector cut-off
(qc), and the number of basis functions used in the bessel expansion. Next, the grid point nearest to
the desired cut-off (pseudization) radius, the desired cut-off radius rc, and then actual cut-off radius
actual rc are displayed. The next block shows the parameters which define the soon to be constructed
pseduo-wavefunction. These are: the AE wavefunction, it’s first two derivatives, the Laplacian and
the logarithmic derivative at the cut-off radius.
The next section shows the convergence of the residual kinetic energy minimization. The step #,
step size (theta), slove and curv when theta is zero, the residual KE (KEresid) and
the sum of the Bessel coefficients (coeffsum). After the minimization converges, the final # of
steps, residual KE and the errors in partial norm, value at rc, and curvature at rc are all reported.
The last section shows the set of bessel wavevectors, their coefficients and the final convergence information. The convergence term is the residual kinetic energy. The convergence error is the convergence term multiplied by the occupation number.
Note
The convergence error should be checked carefully. This value signifies the level of error that
this state contributes to the total energy at the minimal cut-off energy (Ecut) is qc^2 Ry.
Even if you obtain excellent transferability for your pseudoptential, you still must
have a small convergence error at this qc for your results to be correct.
========================================================================
Begin PS construction
========================================================================
Optimized Pseudopotential Generation ...
==================
zeff= 1.0000000000000000
Pseudizing state : |100>
eigenvalue : -0.477210
qc : 5.500000
# bessel fxns : 4
point nearest rc : 735
rc : 1.400000
actual rc : 1.393279
Psi(rc) : 0.4815934518
Slope at rc : -0.4583799300
Curvature at rc : 0.4635102682
Del^2 Psi at rc : -0.1944772318
Log Deriv at rc : -0.9517985103
Starting KE minimization...
step # theta slope curv KEresid coeffsum
1 0.036333 -0.462954 6.371026 0.000426 1.395387
2 -0.000806 0.009821 6.096020 0.000422 1.390827
3 -0.000000 0.000005 6.089608 0.000422 1.390824
# steps: 3
Final KE error: 0.0004222771
Sum of coeffs : 1.3908242008
---------------------------------------------------------------
Coeff: 0.989367 0.378993 0.038394 -0.015929
---------------------------------------------------------------
Resid KE (Ry) : 0.0004222771
Norm error : -0.222E-15
Continuity error : 0.500E-15
Curvature error : -0.283E-14
---------------------------------------------------------------
Bessel wavevectors and final coefficients
1 1.2593092185 0.9893669185
2 3.4311174634 0.3789925038
3 5.6666802791 0.0383938998
4 7.9130949657 -0.0159291212
Total KE (Ry) : 0.8528531031
0 -> qc contribution : 0.8524308260
qc -> oo contribution : 0.0004222771 (=Convergence term)
Occupancy of this state : 1.0000000000
Convergence term (Ry/e) : 0.0004222771
Convergence error (mRy) : 0.4222771391
Convergence error (meV) : 5.7454182991
The next part of the ps output shows total valence and core charge.
The core charge will always be zero unless a partial core correction is
used, in which case the partial core charge is printed.
Next, the Schrodinger equation is solved for all valence states
to ensure that the pseudopotential yields the correct eigenvalue for the reference state.
The final section of the ps calculation is a loop over all valence states to check
for the existence of ghost states.
------------------------------
Descreening potential
valence charge : 1.000000
core charge : 0.000000
----Solving the Schrodinger equation for all states----
State: 1s AE eigenvalue = -0.477210 PS eigenvalue = -0.477210
---Semilocal ghost testing---
Local state: 1s
No ghosts for local potential: 1s
------------------------------
========================================================================
End PS construction
========================================================================
Non-local (nl)
After the semi-local pseudopotential is constructed, the Kleinman-Bylander non-local form is tested.
The eigenvalues and partial norms for the nl section should agree with ae section.
To create the Kleinman-Bylander form, a local potential must be defined, usually one of
the valence potentials. OPIUM also has the ability to use the
sum of one or a series of step functions as a valence potential.
The last part of the nl section is another round of ghost testing.
These results should be the same as the ps ghost testing if the local
potential is just chosen from the valence. If the designed
non-local method is used (some function(s) added to a valence potential)
this can change the ghost behavior.
========================================================================
Begin NL calculation
========================================================================
---------Eigenvalue guesses---------
1s -0.47720981
Performing non-local pseudopotential calculation
Using the s potential as the local potential
iter Etot Ebs Ehxc de_max dv_max
1 -0.9158837 -0.4772098 -0.4386739 0.00E+00 0.34E-07
Converged in 1 iteration (probably reference state)
Energy: -0.91588374 Ebs: 0.47720981
Eh: 0.57715535 Ex : 0.00000000
Orbital Filling Eigenvalues Norm(rc->oo) Peak
|100> 1.000 -0.477210 0.517325 0.955672
---Non-local ghost testing---
Local state: 1s
Test state: 1s
...seems like this angular momentum is the local part!
------------------------------
No ghosts present for local potential
========================================================================
End NL calculation
========================================================================
Test configurations (tc)
After the ae, ps, and nl steps are completed with small convergence errors
and no ghosts for the desired local potential, the transferability must now be checked.
Transferability measures how well a pseudopotential performs in
environments other than the reference configuration
(the configuration used in the generation step). The all-electron and pseudo-eigenvalues and
partial norms are computed for each test configuration (from the [Configs] keyblock).
========================================================================
Begin TC calculation
========================================================================
===============Configuration 1 AE Calc===============
Core orbitals -
Valence orbitals -
|100> 0.750 -1.000 1
---------Eigenvalue guesses---------
1s -1.00000000
iter Etot Ebs Ehxc de_max dv_max
1 -0.9994324 -0.7500000 -0.2494324 0.00E+00 0.15E+01
2 -0.8962287 -0.6472996 -0.2489291 0.14E+00 0.75E+00
3 -0.7837571 -0.5354364 -0.2483207 0.17E+00 0.36E-02
4 -0.7726194 -0.5243242 -0.2482952 0.21E-01 0.15E-02
5 -0.7715369 -0.5232529 -0.2482841 0.20E-02 0.54E-03
6 -0.7714315 -0.5231528 -0.2482786 0.19E-03 0.32E-03
7 -0.7714232 -0.5231472 -0.2482760 0.11E-04 0.16E-03
8 -0.7714247 -0.5231498 -0.2482749 0.50E-05 0.11E-03
9 -0.7714267 -0.5231520 -0.2482746 0.43E-05 0.83E-04
10 -0.7714280 -0.5231534 -0.2482746 0.26E-05 0.61E-04
11 -0.7714288 -0.5231541 -0.2482746 0.14E-05 0.42E-04
12 -0.7714292 -0.5231545 -0.2482747 0.66E-06 0.27E-04
13 -0.7714293 -0.5231546 -0.2482747 0.28E-06 0.17E-04
14 -0.7714294 -0.5231547 -0.2482748 0.11E-06 0.11E-04
15 -0.7714294 -0.5231547 -0.2482748 0.21E-07 0.64E-05
16 -0.7714295 -0.5231547 -0.2482748 0.10E-07 0.39E-05
17 -0.7714295 -0.5231547 -0.2482748 0.65E-08 0.23E-05
18 -0.7714295 -0.5231547 -0.2482748 0.59E-08 0.14E-05
19 -0.7714295 -0.5231547 -0.2482748 0.40E-08 0.84E-06
19 iterations: (units are Ry and bohr)
Energy: -0.77142946 Ebs: 0.52315468
Eh: 0.34992297 Ex : 0.00000000
Orbital Filling Eigenvalues Norm(rc->oo) Peak
|100> 0.750 -0.697540 0.473785 0.980845
===============Configuration 1 NL: Calc ===============
---------Eigenvalue guesses---------
1s -0.47720981
Performing non-local pseudopotential calculation
Using the s potential as the local potential
iter Etot Ebs Ehxc de_max dv_max
1 -0.5875933 -0.3579074 -0.2296859 0.00E+00 0.50E+00
2 -0.6776716 -0.4391304 -0.2385413 0.23E+00 0.25E+00
3 -0.7609409 -0.5150736 -0.2458673 0.17E+00 0.58E-02
4 -0.7689786 -0.5227604 -0.2462182 0.15E-01 0.27E-02
5 -0.7697903 -0.5233659 -0.2464245 0.12E-02 0.16E-02
6 -0.7697784 -0.5232564 -0.2465220 0.21E-03 0.12E-02
7 -0.7695752 -0.5230174 -0.2465578 0.46E-03 0.39E-03
8 -0.7695122 -0.5229410 -0.2465712 0.15E-03 0.12E-03
9 -0.7695006 -0.5229240 -0.2465766 0.33E-04 0.78E-04
10 -0.7694938 -0.5229152 -0.2465786 0.17E-04 0.56E-04
11 -0.7694891 -0.5229098 -0.2465792 0.10E-04 0.35E-04
12 -0.7694861 -0.5229068 -0.2465793 0.58E-05 0.21E-04
13 -0.7694845 -0.5229052 -0.2465793 0.31E-05 0.12E-04
14 -0.7694836 -0.5229044 -0.2465792 0.15E-05 0.65E-05
15 -0.7694832 -0.5229041 -0.2465791 0.68E-06 0.36E-05
16 -0.7694830 -0.5229039 -0.2465791 0.28E-06 0.19E-05
17 -0.7694829 -0.5229039 -0.2465790 0.96E-07 0.10E-05
18 -0.7694829 -0.5229039 -0.2465790 0.15E-07 0.57E-06
19 -0.7694829 -0.5229039 -0.2465790 0.54E-08 0.31E-06
19 iterations: (units are Ry and bohr)
Energy: -0.76948289 Ebs: 0.52290387
Eh: 0.34778629 Ex : 0.00000000
Orbital Filling Eigenvalues Norm(rc->oo) Peak
|100> 0.750 -0.697205 0.474543 0.919118
---Non-local ghost testing---
Local state: 1s
Test state: 1s
...seems like this angular momentum is the local part!
------------------------------
No ghosts present for local potential
===============Configuration 2 AE Calc===============
Core orbitals -
Valence orbitals -
|100> 0.500 -1.000 1
---------Eigenvalue guesses---------
1s -1.00000000
iter Etot Ebs Ehxc de_max dv_max
1 -0.5961216 -0.5000000 -0.0961216 0.00E+00 0.10E+01
2 -0.5856248 -0.4868800 -0.0987448 0.26E-01 0.50E+00
3 -0.5723469 -0.4707497 -0.1015972 0.33E-01 0.17E-01
4 -0.5685992 -0.4668641 -0.1017352 0.83E-02 0.45E-02
5 -0.5680290 -0.4662223 -0.1018067 0.14E-02 0.35E-03
6 -0.5679349 -0.4660928 -0.1018421 0.28E-03 0.18E-03
7 -0.5679120 -0.4660524 -0.1018596 0.87E-04 0.11E-03
8 -0.5679075 -0.4660392 -0.1018683 0.28E-04 0.90E-04
9 -0.5679019 -0.4660294 -0.1018725 0.21E-04 0.68E-04
10 -0.5678968 -0.4660222 -0.1018746 0.15E-04 0.46E-04
11 -0.5678931 -0.4660174 -0.1018757 0.10E-04 0.29E-04
12 -0.5678907 -0.4660145 -0.1018762 0.63E-05 0.17E-04
13 -0.5678891 -0.4660127 -0.1018764 0.38E-05 0.10E-04
14 -0.5678882 -0.4660117 -0.1018765 0.22E-05 0.61E-05
15 -0.5678877 -0.4660112 -0.1018766 0.12E-05 0.35E-05
16 -0.5678874 -0.4660109 -0.1018766 0.67E-06 0.20E-05
17 -0.5678873 -0.4660107 -0.1018766 0.37E-06 0.12E-05
18 -0.5678872 -0.4660106 -0.1018766 0.20E-06 0.67E-06
19 -0.5678871 -0.4660105 -0.1018766 0.11E-06 0.39E-06
20 -0.5678871 -0.4660105 -0.1018766 0.51E-07 0.23E-06
21 -0.5678871 -0.4660105 -0.1018766 0.27E-07 0.15E-06
22 -0.5678871 -0.4660105 -0.1018766 0.24E-07 0.98E-07
23 -0.5678871 -0.4660105 -0.1018766 0.75E-08 0.63E-07
23 iterations: (units are Ry and bohr)
Energy: -0.56788709 Ebs: 0.46601049
Eh: 0.16515056 Ex : 0.00000000
Orbital Filling Eigenvalues Norm(rc->oo) Peak
|100> 0.500 -0.932021 0.434722 0.943329
===============Configuration 2 NL: Calc ===============
---------Eigenvalue guesses---------
1s -0.47720981
Performing non-local pseudopotential calculation
Using the s potential as the local potential
iter Etot Ebs Ehxc de_max dv_max
1 -0.3269159 -0.2386049 -0.0883110 0.00E+00 0.10E+01
2 -0.4393199 -0.3446770 -0.0946429 0.44E+00 0.50E+00
3 -0.5536876 -0.4534831 -0.1002045 0.32E+00 0.96E-02
4 -0.5651507 -0.4646774 -0.1004733 0.25E-01 0.40E-02
5 -0.5662818 -0.4656465 -0.1006353 0.21E-02 0.28E-02
6 -0.5663365 -0.4656185 -0.1007180 0.60E-04 0.21E-02
7 -0.5662224 -0.4654651 -0.1007573 0.33E-03 0.76E-03
8 -0.5661725 -0.4653964 -0.1007761 0.15E-03 0.20E-03
9 -0.5661597 -0.4653749 -0.1007848 0.46E-04 0.20E-03
10 -0.5661503 -0.4653616 -0.1007887 0.29E-04 0.14E-03
11 -0.5661433 -0.4653528 -0.1007904 0.19E-04 0.93E-04
12 -0.5661387 -0.4653475 -0.1007912 0.11E-04 0.57E-04
13 -0.5661359 -0.4653444 -0.1007915 0.67E-05 0.33E-04
14 -0.5661343 -0.4653427 -0.1007916 0.37E-05 0.19E-04
15 -0.5661334 -0.4653417 -0.1007916 0.20E-05 0.10E-04
16 -0.5661329 -0.4653413 -0.1007916 0.11E-05 0.57E-05
17 -0.5661326 -0.4653410 -0.1007916 0.54E-06 0.31E-05
18 -0.5661325 -0.4653409 -0.1007916 0.27E-06 0.16E-05
19 -0.5661324 -0.4653408 -0.1007916 0.14E-06 0.87E-06
20 -0.5661324 -0.4653408 -0.1007916 0.58E-07 0.46E-06
21 -0.5661324 -0.4653408 -0.1007916 0.39E-07 0.25E-06
22 -0.5661324 -0.4653408 -0.1007916 0.12E-07 0.13E-06
23 -0.5661324 -0.4653408 -0.1007916 0.56E-08 0.69E-07
23 iterations: (units are Ry and bohr)
Energy: -0.56613239 Ebs: 0.46534076
Eh: 0.16375687 Ex : 0.00000000
Orbital Filling Eigenvalues Norm(rc->oo) Peak
|100> 0.500 -0.930682 0.436536 0.895529
---Non-local ghost testing---
Local state: 1s
Test state: 1s
...seems like this angular momentum is the local part!
------------------------------
No ghosts present for local potential
===============Configuration 3 AE Calc===============
Core orbitals -
Valence orbitals -
|100> 0.350 -1.000 1
---------Eigenvalue guesses---------
1s -1.00000000
iter Etot Ebs Ehxc de_max dv_max
1 -0.3887058 -0.3500000 -0.0387058 0.00E+00 0.70E+00
2 -0.4026819 -0.3623204 -0.0403615 0.35E-01 0.35E+00
3 -0.4173102 -0.3751685 -0.0421417 0.35E-01 0.28E-01
4 -0.4179770 -0.3757198 -0.0422572 0.15E-02 0.12E-01
5 -0.4176443 -0.3753171 -0.0423272 0.11E-02 0.98E-03
6 -0.4175765 -0.3752126 -0.0423639 0.28E-03 0.50E-03
7 -0.4175531 -0.3751705 -0.0423827 0.11E-03 0.25E-03
8 -0.4175447 -0.3751525 -0.0423922 0.48E-04 0.13E-03
9 -0.4175417 -0.3751446 -0.0423970 0.21E-04 0.13E-03
10 -0.4175381 -0.3751386 -0.0423995 0.16E-04 0.94E-04
11 -0.4175351 -0.3751343 -0.0424008 0.11E-04 0.63E-04
12 -0.4175329 -0.3751314 -0.0424014 0.76E-05 0.39E-04
13 -0.4175314 -0.3751297 -0.0424018 0.48E-05 0.23E-04
14 -0.4175305 -0.3751286 -0.0424019 0.29E-05 0.14E-04
15 -0.4175300 -0.3751279 -0.0424020 0.17E-05 0.77E-05
16 -0.4175296 -0.3751276 -0.0424021 0.99E-06 0.43E-05
17 -0.4175295 -0.3751273 -0.0424021 0.57E-06 0.23E-05
18 -0.4175293 -0.3751272 -0.0424021 0.33E-06 0.13E-05
19 -0.4175293 -0.3751272 -0.0424021 0.18E-06 0.68E-06
20 -0.4175293 -0.3751271 -0.0424021 0.10E-06 0.36E-06
21 -0.4175292 -0.3751271 -0.0424021 0.58E-07 0.20E-06
22 -0.4175292 -0.3751271 -0.0424021 0.33E-07 0.11E-06
23 -0.4175292 -0.3751271 -0.0424021 0.18E-07 0.66E-07
24 -0.4175292 -0.3751271 -0.0424021 0.10E-07 0.38E-07
25 -0.4175292 -0.3751271 -0.0424021 0.57E-08 0.22E-07
25 iterations: (units are Ry and bohr)
Energy: -0.41752921 Ebs: 0.37512707
Eh: 0.08335897 Ex : 0.00000000
Orbital Filling Eigenvalues Norm(rc->oo) Peak
|100> 0.350 -1.071792 0.414987 0.919118
===============Configuration 3 NL: Calc ===============
---------Eigenvalue guesses---------
1s -0.47720981
Performing non-local pseudopotential calculation
Using the s potential as the local potential
iter Etot Ebs Ehxc de_max dv_max
1 -0.2024293 -0.1670234 -0.0354059 0.00E+00 0.13E+01
2 -0.2999960 -0.2614158 -0.0385802 0.57E+00 0.65E+00
3 -0.4045130 -0.3630585 -0.0414546 0.39E+00 0.12E-01
4 -0.4150318 -0.3734416 -0.0415901 0.29E-01 0.42E-02
5 -0.4160569 -0.3743841 -0.0416728 0.25E-02 0.31E-02
6 -0.4161286 -0.3744124 -0.0417162 0.76E-04 0.24E-02
7 -0.4160967 -0.3743584 -0.0417383 0.14E-03 0.90E-03
8 -0.4160736 -0.3743240 -0.0417495 0.92E-04 0.25E-03
9 -0.4160667 -0.3743116 -0.0417551 0.33E-04 0.25E-03
10 -0.4160612 -0.3743033 -0.0417578 0.22E-04 0.19E-03
11 -0.4160570 -0.3742978 -0.0417592 0.15E-04 0.13E-03
12 -0.4160541 -0.3742942 -0.0417599 0.95E-05 0.79E-04
13 -0.4160523 -0.3742921 -0.0417602 0.58E-05 0.48E-04
14 -0.4160512 -0.3742908 -0.0417604 0.34E-05 0.28E-04
15 -0.4160506 -0.3742901 -0.0417605 0.20E-05 0.16E-04
16 -0.4160502 -0.3742897 -0.0417605 0.11E-05 0.93E-05
17 -0.4160500 -0.3742894 -0.0417606 0.63E-06 0.53E-05
18 -0.4160499 -0.3742893 -0.0417606 0.35E-06 0.30E-05
19 -0.4160498 -0.3742892 -0.0417606 0.19E-06 0.16E-05
20 -0.4160498 -0.3742892 -0.0417606 0.11E-06 0.92E-06
21 -0.4160497 -0.3742892 -0.0417606 0.59E-07 0.51E-06
22 -0.4160497 -0.3742891 -0.0417606 0.32E-07 0.28E-06
23 -0.4160497 -0.3742891 -0.0417606 0.18E-07 0.15E-06
24 -0.4160497 -0.3742891 -0.0417606 0.97E-08 0.85E-07
24 iterations: (units are Ry and bohr)
Energy: -0.41604973 Ebs: 0.37428913
Eh: 0.08252601 Ex : 0.00000000
Orbital Filling Eigenvalues Norm(rc->oo) Peak
|100> 0.350 -1.069398 0.417556 0.872546
---Non-local ghost testing---
Local state: 1s
Test state: 1s
...seems like this angular momentum is the local part!
------------------------------
No ghosts present for local potential
========================================================================
End TC calculation
========================================================================
Report File
It is convenient to generate a report file using the rpt command.
The report command summarizes key information concerning the pseudopotential.
The first part of the report file is a dump of the parameter file.
##########################################################
# Opium Report File #
##########################################################
Opium version: 4.1
### copy of the parameter file #######################
[Atom]
H
1
100 1.00 -
[Pseudo]
1 1.40
opt
[Optinfo]
5.50 4
[XC]
gga
[Configs]
3
100 0.75 -
100 0.50 -
100 0.35 -
Next, the all-electron output is summarized.
### AE report ########################################
AE:Orbital Filling Eigenvalues[Ry] Norm
----------------------------------------------------------
100 1.000 -0.4772098146 0.5173254813
E_tot = -0.9178617009 Ry
Then the convergence error and ghost testing results are printed. The first column is the valence state,
the second column is the convergence error per electron. Next, the
error per electron is multiplied by the occupation of the state to yield
the convergence error in the reference state and is reported in mRy as well as meV.
The last column states whether a ghost was found when this state was used as the local potential.
If the ghost testing was inconclusive, a ? will be printed.
### PS report ########################################
====================Optimized pseudopotential method====================
Pseudopotential convergence error
Orbital [mRy/e] [meV/e] [mRy] [meV] Ghost
--------------------------------------------------------------------------
100 0.422277 5.745376 0.422277 5.745376 no
Tot. error = 0.422277 5.745376
Next, the NL test results are summarized. The ghost testing column in this table
shows whether one of the non-local potentials gives a ghost given the choice of local potential.
### NL/SL report #####################################
NL:Orbital Filling Eigenvalues[Ry] Norm Ghost
------------------------------------------------------------------
100 1.000 -0.4772098146 0.5173254872 no
========== No ghosts in potential!!==========
E_tot = -0.9158837390 Ry
Finally, the transferability tests are summarized and the errors are computed and printed.
The last section is the comparison of the change in energy between configuration i and j
(configuration “0” is the reference) for the AE and NL atoms.
This is another quantity that can be used to measure transferability.
### TC report ########################################
AE:Orbital Filling Eigenvalues[Ry] Norm
----------------------------------------------------------
100 0.750 -0.6975395718 0.4737851899
E_tot = -0.7714294559 Ry
NL:Orbital Filling Eigenvalues[Ry] Norm Ghost
------------------------------------------------------------------
100 0.750 -0.6972051612 0.4745434506 no
E_tot = -0.7694828950 Ry
AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3]
AE-NL- --------------------------------------------------------------
AE-NL- 100 0.750 -0.3344105826 -0.7582606862
AE-NL- total error = 0.3344105826 0.7582606862
=====================================================================
AE:Orbital Filling Eigenvalues[Ry] Norm
----------------------------------------------------------
100 0.500 -0.9320209753 0.4347217899
E_tot = -0.5678870869 Ry
NL:Orbital Filling Eigenvalues[Ry] Norm Ghost
------------------------------------------------------------------
100 0.500 -0.9306815122 0.4365364038 no
E_tot = -0.5661323887 Ry
AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3]
AE-NL- --------------------------------------------------------------
AE-NL- 100 0.500 -1.3394630445 -1.8146139118
AE-NL- total error = 1.3394630445 1.8146139118
=====================================================================
AE:Orbital Filling Eigenvalues[Ry] Norm
----------------------------------------------------------
100 0.350 -1.0717916312 0.4149873487
E_tot = -0.4175292096 Ry
NL:Orbital Filling Eigenvalues[Ry] Norm Ghost
------------------------------------------------------------------
100 0.350 -1.0693975109 0.4175563421 no
E_tot = -0.4160497262 Ry
AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3]
AE-NL- --------------------------------------------------------------
AE-NL- 100 0.350 -2.3941203051 -2.5689934304
AE-NL- total error = 2.3941203051 2.5689934304
=====================================================================
Comparison of total energy differences.
DD_ij = (E_i - E_j)_AE - (E_i-E_j)_NL
AE-NL- i j DD[mRy] DD[meV]
AE-NL- ------------------------------------------
AE-NL- 0 1 -0.031401 -0.427230
AE-NL- 0 2 -0.223264 -3.037658
AE-NL- 0 3 -0.498478 -6.782148
AE-NL- 1 2 -0.191863 -2.610428
AE-NL- 1 3 -0.467078 -6.354917
AE-NL- 2 3 -0.275215 -3.744490