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Program PWSCF v.7.2 starts on 12Jul2023 at 15:27: 0
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 4 processors
MPI processes distributed on 1 nodes
6069 MiB available memory on the printing compute node when the environment starts
Reading input from atom-pbe.in
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 O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
IMPORTANT: XC functional enforced from input :
Exchange-correlation= XC-000I-000I-101L-130L
( 0 0 101 130 0 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
gamma-point specific algorithms are used
R & G space division: proc/nbgrp/npool/nimage = 4
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 398 197 47 11956 4218 524
Max 401 200 50 11961 4224 530
Sum 1597 793 193 47833 16879 2103
Using Slab Decomposition
bravais-lattice index = 1
lattice parameter (alat) = 10.0000 a.u.
unit-cell volume = 1000.0000 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 6.00
number of Kohn-Sham states= 6
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 200.0000 Ry
scf convergence threshold = 1.0E-08
mixing beta = 0.2500
number of iterations used = 8 plain mixing
Exchange-correlation= XC-000I-000I-101L-130L
( 0 0 101 130 0 0 0)
celldm(1)= 10.000000 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 O read from file:
./../pseudo/O.pbe-rrkjus.UPF
MD5 check sum: fadcf19ee70a498d3030e2e79cf929a4
Pseudo is Ultrasoft, Zval = 6.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1269 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
O 6.00 15.99994 O ( 1.00)
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 O tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
Dense grid: 23917 G-vectors FFT dimensions: ( 45, 45, 45)
Smooth grid: 8440 G-vectors FFT dimensions: ( 32, 32, 32)
Occupations read from input
2.0000 1.3333 1.3333 1.3333 0.0000 0.0000
Estimated max dynamical RAM per process > 8.52 MB
Estimated total dynamical RAM > 34.08 MB
WARNING: libxc functional with ID 101 depends
on external parameters: check the user_guide of
QE if you need to modify them or to check their
default values.
WARNING: libxc functional with ID 130 depends
on external parameters: check the user_guide of
QE if you need to modify them or to check their
default values.
Initial potential from superposition of free atoms
starting charge 6.0000, renormalised to 6.0000
negative rho (up, down): 7.581E-06 0.000E+00
Starting wfcs are 4 randomized atomic wfcs + 2 random wfcs
total cpu time spent up to now is 0.1 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.25
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 8.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 4.72E-06, avg # of iterations = 14.0
negative rho (up, down): 6.093E-06 0.000E+00
total cpu time spent up to now is 0.1 secs
total energy = -31.37475425 Ry
estimated scf accuracy < 0.00028308 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.25
Davidson diagonalization with overlap
ethr = 4.72E-06, avg # of iterations = 1.0
negative rho (up, down): 1.222E-04 0.000E+00
total cpu time spent up to now is 0.2 secs
total energy = -31.37479596 Ry
estimated scf accuracy < 0.00012959 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.25
Davidson diagonalization with overlap
ethr = 2.16E-06, avg # of iterations = 2.0
negative rho (up, down): 2.097E-04 0.000E+00
total cpu time spent up to now is 0.2 secs
total energy = -31.37481631 Ry
estimated scf accuracy < 0.00001221 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.25
Davidson diagonalization with overlap
ethr = 2.04E-07, avg # of iterations = 2.0
negative rho (up, down): 1.168E-04 0.000E+00
total cpu time spent up to now is 0.2 secs
total energy = -31.37481423 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.25
Davidson diagonalization with overlap
ethr = 4.14E-10, avg # of iterations = 3.0
negative rho (up, down): 4.789E-06 0.000E+00
total cpu time spent up to now is 0.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1052 PWs) bands (ev):
-23.2945 -8.2851 -8.2851 -8.2851 -0.5572 4.3519
highest occupied, lowest unoccupied level (ev): -8.2851 -0.5572
! total energy = -31.37481331 Ry
estimated scf accuracy < 8.0E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -31.90027158 Ry
hartree contribution = 17.20526687 Ry
xc contribution = -6.46553760 Ry
ewald contribution = -10.21427100 Ry
convergence has been achieved in 5 iterations
Writing all to output data dir ./pwscf.save/
init_run : 0.05s CPU 0.06s WALL ( 1 calls)
electrons : 0.14s CPU 0.15s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
hinit0 : 0.03s CPU 0.03s WALL ( 1 calls)
Called by electrons:
c_bands : 0.01s CPU 0.02s WALL ( 6 calls)
sum_band : 0.03s CPU 0.03s WALL ( 6 calls)
v_of_rho : 0.07s CPU 0.07s WALL ( 6 calls)
newd : 0.02s CPU 0.03s WALL ( 6 calls)
mix_rho : 0.01s CPU 0.01s WALL ( 6 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 13 calls)
init_us_2:cp : 0.00s CPU 0.00s WALL ( 13 calls)
regterg : 0.01s CPU 0.01s WALL ( 6 calls)
Called by *egterg:
rdiaghg : 0.00s CPU 0.00s WALL ( 35 calls)
h_psi : 0.01s CPU 0.01s WALL ( 37 calls)
s_psi : 0.00s CPU 0.00s WALL ( 37 calls)
g_psi : 0.00s CPU 0.00s WALL ( 30 calls)
Called by h_psi:
h_psi:calbec : 0.00s CPU 0.00s WALL ( 37 calls)
vloc_psi : 0.01s CPU 0.01s WALL ( 37 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 37 calls)
General routines
calbec : 0.00s CPU 0.00s WALL ( 43 calls)
fft : 0.03s CPU 0.03s WALL ( 64 calls)
ffts : 0.00s CPU 0.00s WALL ( 12 calls)
fftw : 0.01s CPU 0.01s WALL ( 148 calls)
interpolate : 0.00s CPU 0.01s WALL ( 6 calls)
Parallel routines
PWSCF : 0.24s CPU 0.25s WALL
This run was terminated on: 15:27: 1 12Jul2023
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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