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Program PWSCF v.6.7GPU starts on 4Feb2021 at 15:22:25
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
Serial version
Reading input from paw-bfgs.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) = 3
gamma-point specific algorithms are used
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 2161 2161 547 65955 65955 8291
Using Slab Decomposition
bravais-lattice index = 2
lattice parameter (alat) = 25.0000 a.u.
unit-cell volume = 3906.2500 (a.u.)^3
number of atoms/cell = 3
number of atomic types = 2
number of electrons = 8.00
number of Kohn-Sham states= 8
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 100.0000 Ry
scf convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
energy convergence thresh.= 1.0E-04
force convergence thresh. = 1.0E-03
Exchange-correlation= SLA PW PBX PBC
( 1 4 3 4 0 0 0)
nstep = 50
celldm(1)= 25.000000 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) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for O read from file:
/users/fdossant/codes/gitlab_q-e/test-suite/..//pseudo/O.pbe-kjpaw.UPF
MD5 check sum: c7f41d994d4e90c1781f5cd713c45011
Pseudo is Projector augmented-wave + core cor, Zval = 6.0
Generated using "atomic" code by A. Dal Corso (espresso distribution)
Shape of augmentation charge: BESSEL
Using radial grid of 1095 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for H read from file:
/users/fdossant/codes/gitlab_q-e/test-suite/..//pseudo/H.pbe-kjpaw.UPF
MD5 check sum: a225a3f3a1be5237eb8f6a7e61cbb4ee
Pseudo is Projector augmented-wave, Zval = 1.0
Generated using "atomic" code by A. Dal Corso (espresso distribution)
Shape of augmentation charge: PSQ
Using radial grid of 929 points, 2 beta functions with:
l(1) = 0
l(2) = 0
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
O 6.00 16.00000 O ( 1.00)
H 1.00 1.00000 H ( 1.00)
Starting magnetic structure
atomic species magnetization
O 0.100
H -0.100
4 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 H tau( 1) = ( 0.0446536 -0.0583088 0.0000000 )
2 H tau( 2) = ( 0.0446536 0.0583088 0.0000000 )
3 O tau( 3) = ( -0.0005072 0.0000000 0.0000000 )
number of k points= 1 Gaussian smearing, width (Ry)= 0.0050
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
Dense grid: 32978 G-vectors FFT dimensions: ( 60, 60, 60)
Estimated max dynamical RAM per process > 74.74 MB
Generating pointlists ...
new r_m : 0.0304 (alat units) 0.7606 (a.u.) for type 1
new r_m : 0.0304 (alat units) 0.7606 (a.u.) for type 2
Initial potential from superposition of free atoms
starting charge 7.99999, renormalised to 8.00000
negative rho (up, down): 7.358E-03 6.806E-03
Starting wfcs are 6 randomized atomic wfcs + 2 random wfcs
total cpu time spent up to now is 1.0 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 5.5
negative rho (up, down): 1.199E-02 1.161E-02
total cpu time spent up to now is 1.8 secs
total energy = -43.79873513 Ry
estimated scf accuracy < 0.42722424 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.12 Bohr mag/cell
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.34E-03, avg # of iterations = 2.0
negative rho (up, down): 1.144E-02 1.128E-02
total cpu time spent up to now is 2.5 secs
total energy = -43.87452534 Ry
estimated scf accuracy < 0.45527467 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.08 Bohr mag/cell
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.34E-03, avg # of iterations = 2.0
negative rho (up, down): 1.342E-02 1.333E-02
total cpu time spent up to now is 3.3 secs
total energy = -43.97647657 Ry
estimated scf accuracy < 0.00745363 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.05 Bohr mag/cell
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.32E-05, avg # of iterations = 7.0
negative rho (up, down): 1.312E-02 1.306E-02
total cpu time spent up to now is 4.1 secs
total energy = -43.97829847 Ry
estimated scf accuracy < 0.00058093 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.01 Bohr mag/cell
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.26E-06, avg # of iterations = 11.5
negative rho (up, down): 1.300E-02 1.297E-02
total cpu time spent up to now is 4.9 secs
total energy = -43.97831253 Ry
estimated scf accuracy < 0.00007951 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.01 Bohr mag/cell
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.94E-07, avg # of iterations = 11.5
negative rho (up, down): 1.302E-02 1.303E-02
total cpu time spent up to now is 5.7 secs
total energy = -43.97832775 Ry
estimated scf accuracy < 0.00000212 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
iteration # 7 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.65E-08, avg # of iterations = 2.0
negative rho (up, down): 1.303E-02 1.303E-02
Magnetic moment per site:
atom: 1 charge: 0.4018 magn: -0.0000 constr: 0.0000
atom: 2 charge: 0.4018 magn: -0.0000 constr: 0.0000
atom: 3 charge: 1.9320 magn: 0.0001 constr: 0.0000
total cpu time spent up to now is 6.4 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 4146 PWs) bands (ev):
-25.0555 -12.8485 -9.0703 -7.0265 -1.3046 0.6348 0.9069 1.4942
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 4146 PWs) bands (ev):
-25.0546 -12.8484 -9.0699 -7.0262 -1.3049 0.6344 0.9063 1.4937
the Fermi energy is -4.8031 ev
! total energy = -43.97832860 Ry
total all-electron energy = -152.739075 Ry
estimated scf accuracy < 0.00000071 Ry
smearing contrib. (-TS) = -0.00000000 Ry
internal energy E=F+TS = -43.97832860 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = -58.59498293 Ry
hartree contribution = 30.92239311 Ry
xc contribution = -8.39916520 Ry
ewald contribution = 2.01807976 Ry
one-center paw contrib. = -9.92465334 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.00 Bohr mag/cell
convergence has been achieved in 7 iterations
negative rho (up, down): 1.303E-02 1.303E-02
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 2 force = 0.00003647 0.00014401 0.00000000
atom 2 type 2 force = 0.00003647 -0.00014401 0.00000000
atom 3 type 1 force = -0.00007294 -0.00000000 0.00000000
Total force = 0.000222 Total SCF correction = 0.001018
SCF correction compared to forces is large: reduce conv_thr to get better values
BFGS Geometry Optimization
Energy error = 0.0E+00
Gradient error = 1.4E-04
bfgs converged in 1 scf cycles and 0 bfgs steps
(criteria: energy < 1.0E-04 Ry, force < 1.0E-03 Ry/Bohr)
End of BFGS Geometry Optimization
Final energy = -43.9783286042 Ry
Begin final coordinates
ATOMIC_POSITIONS (bohr)
H 1.1163397880 -1.4577190990 0.0000000000
H 1.1163397880 1.4577190990 0.0000000000
O -0.0126795770 0.0000000000 0.0000000000
End final coordinates
Writing output data file ./pwscf.save/
init_run : 0.87s CPU 0.91s WALL ( 1 calls)
electrons : 5.24s CPU 5.43s WALL ( 1 calls)
forces : 0.38s CPU 0.38s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.05s CPU 0.05s WALL ( 1 calls)
potinit : 0.53s CPU 0.56s WALL ( 1 calls)
hinit0 : 0.25s CPU 0.27s WALL ( 1 calls)
Called by electrons:
c_bands : 1.15s CPU 1.17s WALL ( 7 calls)
sum_band : 0.42s CPU 0.43s WALL ( 7 calls)
v_of_rho : 2.68s CPU 2.80s WALL ( 8 calls)
newd : 0.14s CPU 0.18s WALL ( 8 calls)
PAW_pot : 1.25s CPU 1.25s WALL ( 8 calls)
mix_rho : 0.09s CPU 0.10s WALL ( 7 calls)
Called by c_bands:
init_us_2 : 0.04s CPU 0.04s WALL ( 32 calls)
regterg : 1.12s CPU 1.14s WALL ( 14 calls)
Called by *egterg:
rdiaghg : 0.02s CPU 0.02s WALL ( 97 calls)
h_psi : 1.07s CPU 1.08s WALL ( 99 calls)
s_psi : 0.01s CPU 0.01s WALL ( 99 calls)
g_psi : 0.01s CPU 0.01s WALL ( 83 calls)
Called by h_psi:
h_psi:calbec : 0.01s CPU 0.01s WALL ( 99 calls)
vloc_psi : 1.05s CPU 1.07s WALL ( 99 calls)
add_vuspsi : 0.01s CPU 0.01s WALL ( 99 calls)
General routines
calbec : 0.01s CPU 0.01s WALL ( 121 calls)
fft : 0.31s CPU 0.32s WALL ( 148 calls)
ffts : 0.03s CPU 0.03s WALL ( 14 calls)
fftw : 1.05s CPU 1.07s WALL ( 496 calls)
PWSCF : 6.57s CPU 6.85s WALL
This run was terminated on: 15:22:32 4Feb2021
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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