Reading Quantum ESPRESSO pw.x output file causes crash when Makov-Payne correction is calculated
The Problem
There is a bug in the read_espresso_out function that parses Quantum ESPRESSO pw.x output files from calculations in which the Makov-Payne correction has been computed.
In some cases this bug raises an UnboundLocalError, and in others it returns an incorrect value for the computed dipole.
This issue does remain in the development version of ASE, and a minimal example is included below.
When running a calculation in pw.x in which the tefield and dipfield options are set to .TRUE., pw.x will print something like the following in the output file for each SCF step:
Adding external electric field
Computed dipole along edir(1) :
Elec. dipole 0.0550 Ry au, 0.1399 Debye
Ion. dipole 0.0633 Ry au, 0.1610 Debye
Dipole 4.4628 Ry au, 11.3433 Debye
Dipole field 0.0083 Ry au,
Potential amp. -0.2827 Ry
Total length 17.0075 bohrWhen running a calculation in which assume_isolated is set to makov-payne, pw.x will print something like the following at the end of the calculation (after the computed dipole information has already been printed):
Dipole moments (with respect to x0):
Elect 2.7061 -0.0795 -0.0780 au (Ha), 6.8783 -0.2019 -0.1983 Debye
Ionic 0.0000 0.0000 -0.0000 au (Ha), 0.0000 0.0000 -0.0000 Debye
Total 2.7061 -0.0795 -0.0780 au (Ha), 6.8783 -0.2019 -0.1983 DebyeWhen read_espresso_out attempts to parse an output file created by pw.x, it places the numbers of any lines containing the word "Debye" in indexes[_PW_DIPOLE] and it places the numbers of any lines containing the string "Computed dipole along edir(" in indexes[_PW_DIPOLE_DIRECTION].
If it finds lines containing "Debye", it takes the value immediately before the last occurrence of "Debye", and then it attempts to get the direction (either "1", "2" or "3") immediately following last occurrence of the string "Computed dipole along edir(". If this string doesn't appear anywhere in the file, an UnboundLocalError is raised.
If assume-isolated is left with its default value, read_espresso_out works as intended.
However, if assume-isolated is set to makov-payne and tefield and dipfield are not both set to .TRUE., then the output file will contain the word "Debye" but will not contain the string "Computed dipole along edir(", as explained above.
So when attempting to parse the output from such a calculation, read_espresso_out will raise an UnboundLocalError.
Additionally, if assume-isolated is set to makov-payne and tefield and dipfield are both set to .TRUE., then read_espresso_out will successfully take the value immediately before the final occurrence of "Debye" in the output file.
However, this will be the value in the "Dipole moments" section that is printed due to the Makov-Payne correction, rather than the value in the final "Computed dipole" section, which is not desired.
So for the example output sections given above, read_espresso_out will take the value -0.1983 instead of 11.3433.
Then, because the output does contain the string "Computed dipole along edir(", read_espresso_out will successfully get the dipole direction, silently using the incorrect dipole value.
Possible Solution
Currently, read_espresso_out uses the presence or absence of the word "Debye" to determine whether or not it attempts to get the computed dipole.
I believe it should instead use the presence of the string "Computed dipole along edir(" to make this determination, and if it finds this string, I believe it should then only take the dipole value if the word "Debye" is found within three lines after the final occurrence of "Computed dipole along edir(".
I say within three lines because the "Elec." and "Ion." lines aren't always printed depending on the verbosity level specified for the calculation, as can be seen in the source here.
I realize that this would make read_espresso_out rather fragile, as a minor change in a later version of pw.x could break this fix.
However, it looks as though this particular part of the pw.x source hasn't been changed since 2021, so I'm not sure that this is a major issue.
Nevertheless, I'd welcome other ideas.
Minimal Reproducible Example
Given below is a Python script that reproduces the UnboundLocalError.
from ase.io.espresso import read_espresso_out
from io import StringIO
example_espresso_output = """
Program PWSCF v.7.4 starts on 10Jul2025 at 17:40:45
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 10 processors
MPI processes distributed on 1 nodes
20264 MiB available memory on the printing compute node when the environment starts
Reading input from espresso.pwi
Warning: card &CELL ignored
Warning: card / ignored
Warning: card &FCP ignored
Warning: card / ignored
Warning: card &RISM ignored
Warning: card / ignored
Warning: card &PSEUDOPOTENTIALS ignored
Warning: card HE = 'HE.PBE-KJPAW_PSL.1.0.0.UPF' ignored
Warning: card / ignored
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 4
file He.pbe-kjpaw_psl.1.0.0.UPF: wavefunction(s) 1S renormalized
IMPORTANT: XC functional enforced from input :
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
gamma-point specific algorithms are used
Message from routine setup:
using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
K-points division: npool = 2
R & G space division: proc/nbgrp/npool/nimage = 5
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 1816 1816 449 130532 130532 16258
Max 1819 1819 452 130538 130538 16266
Sum 9085 9085 2253 652671 652671 81313
Using Pencil Decomposition
bravais-lattice index = 0
lattice parameter (alat) = 18.8973 a.u.
unit-cell volume = 6748.3345 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 5.00
number of Kohn-Sham states= 7
kinetic-energy cutoff = 80.0000 Ry
charge density cutoff = 320.0000 Ry
scf convergence threshold = 1.0E-06
mixing beta = 0.5000
number of iterations used = 8 plain mixing
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 18.897261 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for He read from file:
/home/jamestelzrow/pseudopotentials/He.pbe-kjpaw_psl.1.0.0.UPF
MD5 check sum: ba8ac08120567012566e15769dfe53e7
Pseudo is Projector augmented-wave, Zval = 2.0
Generated using "atomic" code by A. Dal Corso v.6.3MaX
Shape of augmentation charge: PSQ
Using radial grid of 985 points, 2 beta functions with:
l(1) = 0
l(2) = 0
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
He 2.00 4.00260 He( 1.00)
Starting magnetic structure
atomic species magnetization
He 0.850
16 Sym. Ops., with inversion, found
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 180 deg rotation - cart. axis [0,0,1]
cryst. s( 2) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 1 )
cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 3 180 deg rotation - cart. axis [0,1,0]
cryst. s( 3) = ( -1 0 0 )
( 0 1 0 )
( 0 0 -1 )
cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 4 180 deg rotation - cart. axis [1,0,0]
cryst. s( 4) = ( 1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 5 180 deg rotation - cart. axis [1,1,0]
cryst. s( 5) = ( 0 1 0 )
( 1 0 0 )
( 0 0 -1 )
cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 6 180 deg rotation - cart. axis [1,-1,0]
cryst. s( 6) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 -1 )
cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 7 90 deg rotation - cart. axis [0,0,-1]
cryst. s( 7) = ( 0 -1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 8 90 deg rotation - cart. axis [0,0,1]
cryst. s( 8) = ( 0 1 0 )
( -1 0 0 )
( 0 0 1 )
cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 9 inversion
cryst. s( 9) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 10 inv. 180 deg rotation - cart. axis [0,0,1]
cryst. s(10) = ( 1 0 0 )
( 0 1 0 )
( 0 0 -1 )
cart. s(10) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 11 inv. 180 deg rotation - cart. axis [0,1,0]
cryst. s(11) = ( 1 0 0 )
( 0 -1 0 )
( 0 0 1 )
cart. s(11) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 12 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s(12) = ( -1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s(12) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 13 inv. 180 deg rotation - cart. axis [1,1,0]
cryst. s(13) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 1 )
cart. s(13) = ( 0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0]
cryst. s(14) = ( 0 1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s(14) = ( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1]
cryst. s(15) = ( 0 1 0 )
( -1 0 0 )
( 0 0 -1 )
cart. s(15) = ( 0.0000000 -1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 16 inv. 90 deg rotation - cart. axis [0,0,1]
cryst. s(16) = ( 0 -1 0 )
( 1 0 0 )
( 0 0 -1 )
cart. s(16) = ( 0.0000000 1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
Cartesian axes
site n. atom positions (alat units)
1 He tau( 1) = ( 0.5000000 0.5000000 0.4000000 )
2 He tau( 2) = ( 0.5000000 0.5000000 0.6000000 )
Crystallographic axes
site n. atom positions (cryst. coord.)
1 He tau( 1) = ( 0.5000000 0.5000000 0.4000000 )
2 He tau( 2) = ( 0.5000000 0.5000000 0.6000000 )
number of k points= 1 Gaussian smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
Dense grid: 326336 G-vectors FFT dimensions: ( 150, 150, 150)
Dynamical RAM for wfc: 0.87 MB
Dynamical RAM for wfc (w. buffer): 0.87 MB
Dynamical RAM for str. fact: 1.00 MB
Dynamical RAM for local pot: 0.00 MB
Dynamical RAM for nlocal pot: 0.50 MB
Dynamical RAM for qrad: 0.04 MB
Dynamical RAM for rho,v,vnew: 36.87 MB
Dynamical RAM for rhoin: 12.29 MB
Dynamical RAM for rho*nmix: 31.87 MB
Dynamical RAM for G-vectors: 4.23 MB
Dynamical RAM for h,s,v(r/c): 0.00 MB
Dynamical RAM for <psi|beta>: 0.00 MB
Dynamical RAM for psi: 1.74 MB
Dynamical RAM for hpsi: 1.74 MB
Dynamical RAM for spsi: 1.74 MB
Dynamical RAM for wfcinit/wfcrot: 1.74 MB
Dynamical RAM for addusdens: 5.48 MB
Dynamical RAM for addusforce: 5.98 MB
Estimated static dynamical RAM per process > 88.70 MB
Estimated max dynamical RAM per process > 126.54 MB
Estimated total dynamical RAM > 1.08 GB
Generating pointlists ...
new r_m : 0.0825 (alat units) 1.5590 (a.u.) for type 1
Initial potential from superposition of free atoms
starting charge 4.0000, renormalised to 5.0000
negative rho (up, down): 3.761E-04 3.049E-05
Starting wfcs are 2 randomized atomic wfcs + 5 random wfcs
Checking if some PAW data can be deallocated...
total cpu time spent up to now is 1.4 secs
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta= 0.50
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
228 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
19251 MiB available memory on the node where the printing process lives
------------------
ethr = 1.00E-02, avg # of iterations = 8.5
total cpu time spent up to now is 3.2 secs
total energy = -10.11458287 Ry
estimated scf accuracy < 3.31475548 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.46 Bohr mag/cell
iteration # 2 ecut= 80.00 Ry beta= 0.50
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
264 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
18868 MiB available memory on the node where the printing process lives
------------------
ethr = 1.00E-02, avg # of iterations = 2.0
total cpu time spent up to now is 4.4 secs
total energy = -11.57246388 Ry
estimated scf accuracy < 0.20952231 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.28 Bohr mag/cell
iteration # 3 ecut= 80.00 Ry beta= 0.50
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
270 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
18836 MiB available memory on the node where the printing process lives
------------------
ethr = 4.19E-03, avg # of iterations = 1.0
negative rho (up, down): 0.000E+00 3.719E-02
total cpu time spent up to now is 5.4 secs
total energy = -11.66855065 Ry
estimated scf accuracy < 0.07364161 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.14 Bohr mag/cell
iteration # 4 ecut= 80.00 Ry beta= 0.50
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
274 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
18809 MiB available memory on the node where the printing process lives
------------------
ethr = 1.47E-03, avg # of iterations = 1.5
negative rho (up, down): 0.000E+00 1.006E-02
total cpu time spent up to now is 6.6 secs
total energy = -11.67971172 Ry
estimated scf accuracy < 0.00346922 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.01 Bohr mag/cell
iteration # 5 ecut= 80.00 Ry beta= 0.50
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
278 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
18793 MiB available memory on the node where the printing process lives
------------------
ethr = 6.94E-05, avg # of iterations = 10.0
negative rho (up, down): 0.000E+00 4.860E-03
total cpu time spent up to now is 8.6 secs
total energy = -11.68040526 Ry
estimated scf accuracy < 0.00017992 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.00 Bohr mag/cell
iteration # 6 ecut= 80.00 Ry beta= 0.50
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
282 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
18773 MiB available memory on the node where the printing process lives
------------------
ethr = 3.60E-06, avg # of iterations = 12.0
negative rho (up, down): 0.000E+00 2.071E-03
total cpu time spent up to now is 10.5 secs
total energy = -11.68052631 Ry
estimated scf accuracy < 0.00004580 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.00 Bohr mag/cell
iteration # 7 ecut= 80.00 Ry beta= 0.50
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
286 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
18746 MiB available memory on the node where the printing process lives
------------------
ethr = 9.16E-07, avg # of iterations = 3.0
negative rho (up, down): 0.000E+00 7.809E-05
total cpu time spent up to now is 11.8 secs
total energy = -11.68011361 Ry
estimated scf accuracy < 0.00002920 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.00 Bohr mag/cell
iteration # 8 ecut= 80.00 Ry beta= 0.50
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
290 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
18730 MiB available memory on the node where the printing process lives
------------------
ethr = 5.84E-07, avg # of iterations = 6.5
negative rho (up, down): 0.000E+00 7.572E-05
total cpu time spent up to now is 13.4 secs
total energy = -11.68034661 Ry
estimated scf accuracy < 0.00005884 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.00 Bohr mag/cell
iteration # 9 ecut= 80.00 Ry beta= 0.50
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
294 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
18708 MiB available memory on the node where the printing process lives
------------------
ethr = 5.84E-07, avg # of iterations = 1.0
negative rho (up, down): 0.000E+00 5.726E-05
total cpu time spent up to now is 14.5 secs
total energy = -11.68035487 Ry
estimated scf accuracy < 0.00006073 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.00 Bohr mag/cell
iteration # 10 ecut= 80.00 Ry beta= 0.50
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
298 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
18682 MiB available memory on the node where the printing process lives
------------------
ethr = 5.84E-07, avg # of iterations = 4.0
negative rho (up, down): 0.000E+00 2.422E-04
total cpu time spent up to now is 15.8 secs
total energy = -11.68048848 Ry
estimated scf accuracy < 0.00000745 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.00 Bohr mag/cell
iteration # 11 ecut= 80.00 Ry beta= 0.50
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
298 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
18688 MiB available memory on the node where the printing process lives
------------------
ethr = 1.49E-07, avg # of iterations = 4.5
negative rho (up, down): 0.000E+00 1.979E-04
total cpu time spent up to now is 17.0 secs
total energy = -11.68048831 Ry
estimated scf accuracy < 0.00000173 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.00 Bohr mag/cell
iteration # 12 ecut= 80.00 Ry beta= 0.50
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
298 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
18686 MiB available memory on the node where the printing process lives
------------------
ethr = 3.47E-08, avg # of iterations = 3.0
negative rho (up, down): 0.000E+00 2.269E-04
Magnetic moment per site (integrated on atomic sphere of radius R)
atom 1 (R=0.082) charge= 1.7925 magn= 0.0007
atom 2 (R=0.082) charge= 1.7925 magn= 0.0007
total cpu time spent up to now is 18.1 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 40657 PWs) bands (ev):
-16.5022 -15.4538 -2.0041 -0.5891 -0.5867 -0.5828 -0.5174
occupation numbers
1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 40657 PWs) bands (ev):
-16.4883 -15.4393 -1.6394 -0.2961 -0.2949 -0.2015 -0.1837
occupation numbers
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
the Fermi energy is -1.8623 ev
! total energy = -11.68050294 Ry
total all-electron energy = -11.680478 Ry
estimated scf accuracy < 0.00000062 Ry
smearing contrib. (-TS) = -0.00000000 Ry
internal energy E=F+TS = -11.68050294 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = -14.91247786 Ry
hartree contribution = 7.71692102 Ry
xc contribution = -4.25886240 Ry
ewald contribution = -0.24799396 Ry
one-center paw contrib. = 0.02191026 Ry
-> PAW hartree energy AE = 3.32833435 Ry
-> PAW hartree energy PS = -3.28742682 Ry
-> PAW xc energy AE = -1.93583890 Ry
-> PAW xc energy PS = 1.90588650 Ry
-> total E_H with PAW = 7.75782856 Ry
-> total E_XC with PAW = -4.28881481 Ry
total magnetization = 1.00 Bohr mag/cell
absolute magnetization = 1.00 Bohr mag/cell
charge density inside the Wigner-Seitz cell: 5.00000000
reference position (x0): 9.44863062 9.44863062 9.44863062 bohr
Dipole moments (with respect to x0):
Elect -0.0700 -0.0697 -0.0733 au (Ha), -0.1779 -0.1772 -0.1864 Debye
Ionic 0.0000 0.0000 -0.0000 au (Ha), 0.0000 0.0000 -0.0000 Debye
Total -0.0700 -0.0697 -0.0733 au (Ha), -0.1779 -0.1772 -0.1864 Debye
Electrons quadrupole moment -117.68758328 a.u. (Ha)
Ions quadrupole moment 14.28425930 a.u. (Ha)
Total quadrupole moment -103.40332398 a.u. (Ha)
********* MAKOV-PAYNE CORRECTION *********
Makov-Payne correction with Madelung constant = 2.8373
Makov-Payne correction 0.15014345 Ry = 2.043 eV (1st order, 1/a0)
-0.06417456 Ry = -0.873 eV (2nd order, 1/a0^3)
0.08596889 Ry = 1.170 eV (total)
! Total+Makov-Payne energy = -11.59453405 Ry
Corrected vacuum level = -1.22568140 eV
convergence has been achieved in 12 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 -0.00949967
atom 2 type 1 force = 0.00000000 0.00000000 0.00949967
The non-local contrib. to forces
atom 1 type 1 force = 0.00000000 0.00000000 0.00025857
atom 2 type 1 force = 0.00000000 0.00000000 -0.00025857
The ionic contribution to forces
atom 1 type 1 force = -0.00000000 -0.00000000 -0.53902888
atom 2 type 1 force = 0.00000000 0.00000000 0.53902888
The local contribution to forces
atom 1 type 1 force = -0.00015135 -0.00022360 0.52954461
atom 2 type 1 force = -0.00021154 -0.00016433 -0.52941952
The core correction contribution to forces
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
The Hubbard contrib. to forces
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
The SCF correction term to forces
atom 1 type 1 force = 0.00024574 0.00036318 -0.00031913
atom 2 type 1 force = 0.00034226 0.00026524 0.00010373
Total force = 0.013435 Total SCF correction = 0.000702
Writing all to output data dir ./qe_output_ground/espresso_ground/he_dimer.save/ :
XML data file, charge density, pseudopotentials, collected wavefunctions
init_run : 0.83s CPU 1.36s WALL ( 1 calls)
electrons : 12.85s CPU 16.76s WALL ( 1 calls)
forces : 0.10s CPU 0.14s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.10s CPU 0.14s WALL ( 1 calls)
wfcinit:atom : 0.00s CPU 0.00s WALL ( 1 calls)
wfcinit:wfcr : 0.10s CPU 0.14s WALL ( 1 calls)
potinit : 0.54s CPU 0.94s WALL ( 1 calls)
hinit0 : 0.09s CPU 0.14s WALL ( 1 calls)
Called by electrons:
c_bands : 4.61s CPU 6.48s WALL ( 12 calls)
sum_band : 1.27s CPU 1.76s WALL ( 12 calls)
v_of_rho : 5.94s CPU 7.47s WALL ( 13 calls)
v_h : 0.27s CPU 0.35s WALL ( 13 calls)
v_xc : 5.67s CPU 7.12s WALL ( 13 calls)
newd : 0.53s CPU 0.71s WALL ( 13 calls)
PAW_pot : 0.31s CPU 0.34s WALL ( 13 calls)
mix_rho : 0.38s CPU 0.45s WALL ( 12 calls)
Called by c_bands:
init_us_2 : 0.01s CPU 0.01s WALL ( 26 calls)
regterg : 4.08s CPU 5.93s WALL ( 12 calls)
Called by sum_band:
sum_band:wei : 0.01s CPU 0.01s WALL ( 12 calls)
sum_band:loo : 0.61s CPU 0.81s WALL ( 12 calls)
sum_band:buf : 0.00s CPU 0.00s WALL ( 12 calls)
sum_band:ini : 0.00s CPU 0.01s WALL ( 12 calls)
sum_band:cal : 0.03s CPU 0.04s WALL ( 12 calls)
sum_band:bec : 0.00s CPU 0.00s WALL ( 12 calls)
addusdens : 0.06s CPU 0.09s WALL ( 12 calls)
0.00s GPU ( 12 calls)
addusd:skk : 0.00s CPU 0.00s WALL ( 12 calls)
0.00s GPU ( 12 calls)
Called by *egterg:
rdiaghg : 0.00s CPU 0.00s WALL ( 77 calls)
regterg:over : 0.19s CPU 0.25s WALL ( 65 calls)
regterg:upda : 0.02s CPU 0.03s WALL ( 65 calls)
regterg:last : 0.06s CPU 0.09s WALL ( 41 calls)
h_psi : 3.78s CPU 5.49s WALL ( 78 calls)
s_psi : 0.01s CPU 0.01s WALL ( 78 calls)
g_psi : 0.00s CPU 0.00s WALL ( 65 calls)
Called by h_psi:
h_psi:calbec : 0.09s CPU 0.13s WALL ( 78 calls)
vloc_psi : 3.67s CPU 5.34s WALL ( 78 calls)
0.00s GPU ( 78 calls)
add_vuspsi : 0.01s CPU 0.01s WALL ( 78 calls)
General routines
calbec : 0.12s CPU 0.17s WALL ( 94 calls)
fft : 4.04s CPU 5.37s WALL ( 198 calls)
ffts : 0.22s CPU 0.30s WALL ( 12 calls)
fftw : 3.95s CPU 5.60s WALL ( 428 calls)
Parallel routines
fft_scatt_xy : 0.78s CPU 1.23s WALL ( 638 calls)
fft_scatt_yz : 3.76s CPU 4.85s WALL ( 638 calls)
PAW routines
PAW_pot : 0.31s CPU 0.34s WALL ( 13 calls)
PAW_symme : 0.01s CPU 0.02s WALL ( 25 calls)
PWSCF : 13.81s CPU 18.35s WALL
This run was terminated on: 17:41: 3 10Jul2025
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
"""
next(read_espresso_out(StringIO(example_espresso_output)))