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Program PWSCF v.4.1 starts on 9Sep2009 at 15:31: 8
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please acknowledge
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
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
Waiting for input...
gamma-point specific algorithms are used
bravais-lattice index = 1
lattice parameter (a_0) = 12.0000 a.u.
unit-cell volume = 1728.0000 (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 = 30.0000 Ry
charge density cutoff = 120.0000 Ry
convergence threshold = 1.0E-07
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBX PBC (1434)
nstep = 50
celldm(1)= 12.000000 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 a_0)
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/a_0)
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 O.pbe-paw_kj.UPF
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 H.pbe-paw_kj.UPF
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 1.00000 O( 1.00)
H 1.00 1.00000 H( 1.00)
4 Sym.Ops. (no inversion)
Cartesian axes
site n. atom positions (a_0 units)
1 O tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 H tau( 2) = ( 0.0833333 0.0833333 0.0833333 )
3 H tau( 3) = ( -0.0833333 -0.0833333 0.0833333 )
number of k points= 1
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
G cutoff = 437.7075 ( 19201 G-vectors) FFT grid: ( 45, 45, 45)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.29 Mb ( 2401, 8)
NL pseudopotentials 0.44 Mb ( 2401, 12)
Each V/rho on FFT grid 1.39 Mb ( 91125)
Each G-vector array 0.15 Mb ( 19201)
G-vector shells 0.00 Mb ( 368)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.59 Mb ( 2401, 32)
Each subspace H/S matrix 0.01 Mb ( 32, 32)
Each <psi_i|beta_j> matrix 0.00 Mb ( 12, 8)
Arrays for rho mixing 11.12 Mb ( 91125, 8)
alpha, beta MT = 2.00000000000000 0.250000000000000
Initial potential from superposition of free atoms
Check: negative starting charge= -0.000894
starting charge 7.99999, renormalised to 8.00000
negative rho (up, down): 0.894E-03 0.000E+00
Starting wfc are 6 atomic + 2 random wfc
total cpu time spent up to now is 1.03 secs
per-process dynamical memory: 18.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 7.0
negative rho (up, down): 0.338E-02 0.000E+00
total cpu time spent up to now is 1.33 secs
total energy = -43.77218253 Ry
Harris-Foulkes estimate = -44.16045811 Ry
estimated scf accuracy < 0.54657832 Ry
iteration # 2 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.83E-03, avg # of iterations = 2.0
negative rho (up, down): 0.359E-02 0.000E+00
total cpu time spent up to now is 1.59 secs
total energy = -43.88191645 Ry
Harris-Foulkes estimate = -44.11806658 Ry
estimated scf accuracy < 0.50237397 Ry
iteration # 3 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.28E-03, avg # of iterations = 2.0
negative rho (up, down): 0.633E-02 0.000E+00
total cpu time spent up to now is 1.85 secs
total energy = -43.98499459 Ry
Harris-Foulkes estimate = -43.98782715 Ry
estimated scf accuracy < 0.00620382 Ry
iteration # 4 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.75E-05, avg # of iterations = 6.0
negative rho (up, down): 0.586E-02 0.000E+00
total cpu time spent up to now is 2.15 secs
total energy = -43.98708588 Ry
Harris-Foulkes estimate = -43.98733576 Ry
estimated scf accuracy < 0.00065672 Ry
iteration # 5 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.21E-06, avg # of iterations = 19.0
negative rho (up, down): 0.575E-02 0.000E+00
total cpu time spent up to now is 2.50 secs
total energy = -43.98709727 Ry
Harris-Foulkes estimate = -43.98712857 Ry
estimated scf accuracy < 0.00007298 Ry
iteration # 6 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.12E-07, avg # of iterations = 3.0
negative rho (up, down): 0.576E-02 0.000E+00
total cpu time spent up to now is 2.79 secs
total energy = -43.98710728 Ry
Harris-Foulkes estimate = -43.98710790 Ry
estimated scf accuracy < 0.00000106 Ry
iteration # 7 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.32E-08, avg # of iterations = 3.0
negative rho (up, down): 0.577E-02 0.000E+00
total cpu time spent up to now is 3.04 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev):
-25.7672 -13.8205 -9.0550 -7.2703 -1.3179 1.9475 2.1709 2.6837
highest occupied, lowest unoccupied level (ev): -7.2703 -1.3179
! total energy = -43.98710793 Ry
Harris-Foulkes estimate = -43.98710793 Ry
estimated scf accuracy < 0.00000010 Ry
total all-electron energy = -152.747854 Ry
The total energy is the sum of the following terms:
one-electron contribution = -83.31896434 Ry
hartree contribution = 43.20191025 Ry
xc contribution = -8.51957682 Ry
ewald contribution = 14.56351319 Ry
one-center paw contrib. = -9.91399021 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (Ry/au):
negative rho (up, down): 0.577E-02 0.000E+00
atom 1 type 1 force = 0.00000000 0.00000000 -0.15846254
atom 2 type 2 force = 0.07173599 0.07173599 0.07923127
atom 3 type 2 force = -0.07173599 -0.07173599 0.07923127
Total force = 0.182042 Total SCF correction = 0.000057
BFGS Geometry Optimization
number of scf cycles = 1
number of bfgs steps = 0
energy new = -43.9871079269 Ry
new trust radius = 0.5000000000 bohr
new conv_thr = 0.0000001000 Ry
ATOMIC_POSITIONS (bohr)
O 0.000000000 0.000000000 0.000000000 0 0 0
H 1.197031102 1.197031102 1.217617760
H -1.197031102 -1.197031102 1.217617760
Writing output data file pwscf.save
Check: negative starting charge= -0.000894
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge= -0.000881
negative rho (up, down): 0.259E-02 0.000E+00
total cpu time spent up to now is 3.47 secs
per-process dynamical memory: 18.0 Mb
alpha, beta MT = 2.00000000000000 0.250000000000000
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 16.0
negative rho (up, down): 0.264E-02 0.000E+00
total cpu time spent up to now is 3.90 secs
total energy = -43.91438547 Ry
Harris-Foulkes estimate = -43.97289526 Ry
estimated scf accuracy < 0.08852763 Ry
iteration # 2 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.11E-03, avg # of iterations = 2.0
negative rho (up, down): 0.279E-02 0.000E+00
total cpu time spent up to now is 4.16 secs
total energy = -43.92838243 Ry
Harris-Foulkes estimate = -43.98898873 Ry
estimated scf accuracy < 0.14246404 Ry
iteration # 3 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.11E-03, avg # of iterations = 2.0
negative rho (up, down): 0.341E-02 0.000E+00
total cpu time spent up to now is 4.42 secs
total energy = -43.95349605 Ry
Harris-Foulkes estimate = -43.95347814 Ry
estimated scf accuracy < 0.00039450 Ry
iteration # 4 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.93E-06, avg # of iterations = 3.0
negative rho (up, down): 0.340E-02 0.000E+00
total cpu time spent up to now is 4.70 secs
total energy = -43.95369745 Ry
Harris-Foulkes estimate = -43.95371853 Ry
estimated scf accuracy < 0.00005790 Ry
iteration # 5 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.24E-07, avg # of iterations = 2.0
negative rho (up, down): 0.340E-02 0.000E+00
total cpu time spent up to now is 4.97 secs
total energy = -43.95370791 Ry
Harris-Foulkes estimate = -43.95370756 Ry
estimated scf accuracy < 0.00000061 Ry
iteration # 6 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.61E-09, avg # of iterations = 3.0
negative rho (up, down): 0.340E-02 0.000E+00
total cpu time spent up to now is 5.25 secs
total energy = -43.95370819 Ry
Harris-Foulkes estimate = -43.95370841 Ry
estimated scf accuracy < 0.00000047 Ry
iteration # 7 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.87E-09, avg # of iterations = 2.0
negative rho (up, down): 0.340E-02 0.000E+00
total cpu time spent up to now is 5.50 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev):
-23.8796 -12.0801 -8.8297 -6.8742 -1.8143 0.9126 1.5218 2.5163
highest occupied, lowest unoccupied level (ev): -6.8742 -1.8143
! total energy = -43.95370828 Ry
Harris-Foulkes estimate = -43.95370828 Ry
estimated scf accuracy < 2.4E-09 Ry
total all-electron energy = -152.714454 Ry
The total energy is the sum of the following terms:
one-electron contribution = -79.17754475 Ry
hartree contribution = 41.26150033 Ry
xc contribution = -8.20358627 Ry
ewald contribution = 12.10000618 Ry
one-center paw contrib. = -9.93408378 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (Ry/au):
negative rho (up, down): 0.340E-02 0.000E+00
atom 1 type 1 force = 0.00000000 0.00000000 0.15227201
atom 2 type 2 force = -0.10069537 -0.10069537 -0.07613600
atom 3 type 2 force = 0.10069537 0.10069537 -0.07613600
Total force = 0.228367 Total SCF correction = 0.000019
number of scf cycles = 2
number of bfgs steps = 1
energy old = -43.9871079269 Ry
energy new = -43.9537082764 Ry
CASE: energy _new > energy _old
new trust radius = 0.2112428639 bohr
new conv_thr = 0.0000001000 Ry
ATOMIC_POSITIONS (bohr)
O 0.000000000 0.000000000 0.000000000 0 0 0
H 1.083242829 1.083242829 1.091940398
H -1.083242829 -1.083242829 1.091940398
Writing output data file pwscf.save
Check: negative starting charge= -0.000881
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge= -0.000867
negative rho (up, down): 0.541E-02 0.000E+00
total cpu time spent up to now is 5.93 secs
per-process dynamical memory: 18.0 Mb
alpha, beta MT = 2.00000000000000 0.250000000000000
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 9.0
negative rho (up, down): 0.462E-02 0.000E+00
total cpu time spent up to now is 6.31 secs
total energy = -43.99045027 Ry
Harris-Foulkes estimate = -44.00211356 Ry
estimated scf accuracy < 0.01865026 Ry
iteration # 2 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.33E-04, avg # of iterations = 2.0
negative rho (up, down): 0.457E-02 0.000E+00
total cpu time spent up to now is 6.56 secs
total energy = -43.99363596 Ry
Harris-Foulkes estimate = -44.00308280 Ry
estimated scf accuracy < 0.02055556 Ry
iteration # 3 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.33E-04, avg # of iterations = 2.0
negative rho (up, down): 0.460E-02 0.000E+00
total cpu time spent up to now is 6.82 secs
total energy = -43.99774309 Ry
Harris-Foulkes estimate = -43.99775106 Ry
estimated scf accuracy < 0.00014011 Ry
iteration # 4 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.75E-06, avg # of iterations = 3.0
negative rho (up, down): 0.463E-02 0.000E+00
total cpu time spent up to now is 7.10 secs
total energy = -43.99780416 Ry
Harris-Foulkes estimate = -43.99780646 Ry
estimated scf accuracy < 0.00000687 Ry
iteration # 5 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.59E-08, avg # of iterations = 2.0
negative rho (up, down): 0.464E-02 0.000E+00
total cpu time spent up to now is 7.37 secs
total energy = -43.99780510 Ry
Harris-Foulkes estimate = -43.99780507 Ry
estimated scf accuracy < 0.00000041 Ry
iteration # 6 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.11E-09, avg # of iterations = 3.0
negative rho (up, down): 0.464E-02 0.000E+00
total cpu time spent up to now is 7.66 secs
total energy = -43.99780529 Ry
Harris-Foulkes estimate = -43.99780538 Ry
estimated scf accuracy < 0.00000022 Ry
iteration # 7 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.77E-09, avg # of iterations = 2.0
negative rho (up, down): 0.464E-02 0.000E+00
total cpu time spent up to now is 7.90 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev):
-24.8656 -13.0201 -8.9482 -7.0836 -1.4732 1.6178 1.9526 2.6002
highest occupied, lowest unoccupied level (ev): -7.0836 -1.4732
! total energy = -43.99780532 Ry
Harris-Foulkes estimate = -43.99780532 Ry
estimated scf accuracy < 1.5E-09 Ry
total all-electron energy = -152.758552 Ry
The total energy is the sum of the following terms:
one-electron contribution = -81.43489896 Ry
hartree contribution = 42.32176855 Ry
xc contribution = -8.37232574 Ry
ewald contribution = 13.41013119 Ry
one-center paw contrib. = -9.92248036 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (Ry/au):
negative rho (up, down): 0.464E-02 0.000E+00
atom 1 type 1 force = 0.00000000 0.00000000 0.02471904
atom 2 type 2 force = -0.02999501 -0.02999501 -0.01235952
atom 3 type 2 force = 0.02999501 0.02999501 -0.01235952
Total force = 0.062485 Total SCF correction = 0.000013
number of scf cycles = 3
number of bfgs steps = 1
energy old = -43.9871079269 Ry
energy new = -43.9978053203 Ry
CASE: energy _new < energy _old
new trust radius = 0.0524016671 bohr
new conv_thr = 0.0000001000 Ry
ATOMIC_POSITIONS (bohr)
O 0.000000000 0.000000000 0.000000000 0 0 0
H 1.058384186 1.058384186 1.080233000
H -1.058384186 -1.058384186 1.080233000
Writing output data file pwscf.save
Check: negative starting charge= -0.000867
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge= -0.000866
negative rho (up, down): 0.492E-02 0.000E+00
total cpu time spent up to now is 8.32 secs
per-process dynamical memory: 18.0 Mb
alpha, beta MT = 2.00000000000000 0.250000000000000
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.0
negative rho (up, down): 0.495E-02 0.000E+00
total cpu time spent up to now is 8.65 secs
total energy = -43.99962207 Ry
Harris-Foulkes estimate = -44.00007631 Ry
estimated scf accuracy < 0.00072762 Ry
iteration # 2 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.10E-06, avg # of iterations = 2.0
negative rho (up, down): 0.495E-02 0.000E+00
total cpu time spent up to now is 8.91 secs
total energy = -43.99975251 Ry
Harris-Foulkes estimate = -44.00008799 Ry
estimated scf accuracy < 0.00071465 Ry
iteration # 3 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.93E-06, avg # of iterations = 2.0
negative rho (up, down): 0.493E-02 0.000E+00
total cpu time spent up to now is 9.17 secs
total energy = -43.99989773 Ry
Harris-Foulkes estimate = -43.99989830 Ry
estimated scf accuracy < 0.00000577 Ry
iteration # 4 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.21E-08, avg # of iterations = 3.0
negative rho (up, down): 0.494E-02 0.000E+00
total cpu time spent up to now is 9.44 secs
total energy = -43.99989997 Ry
Harris-Foulkes estimate = -43.99990005 Ry
estimated scf accuracy < 0.00000027 Ry
iteration # 5 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.43E-09, avg # of iterations = 2.0
negative rho (up, down): 0.494E-02 0.000E+00
total cpu time spent up to now is 9.68 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev):
-25.0792 -13.1668 -9.0093 -7.1296 -1.4317 1.7099 2.0116 2.6199
highest occupied, lowest unoccupied level (ev): -7.1296 -1.4317
! total energy = -43.99990003 Ry
Harris-Foulkes estimate = -43.99990002 Ry
estimated scf accuracy < 5.9E-09 Ry
total all-electron energy = -152.760646 Ry
The total energy is the sum of the following terms:
one-electron contribution = -81.86649039 Ry
hartree contribution = 42.52295324 Ry
xc contribution = -8.40556219 Ry
ewald contribution = 13.67005837 Ry
one-center paw contrib. = -9.92085905 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (Ry/au):
negative rho (up, down): 0.494E-02 0.000E+00
atom 1 type 1 force = 0.00000000 0.00000000 -0.00719291
atom 2 type 2 force = -0.00957301 -0.00957301 0.00359645
atom 3 type 2 force = 0.00957301 0.00957301 0.00359645
Total force = 0.019810 Total SCF correction = 0.000023
number of scf cycles = 4
number of bfgs steps = 2
energy old = -43.9978053203 Ry
energy new = -43.9999000278 Ry
CASE: energy _new < energy _old
new trust radius = 0.0260997371 bohr
new conv_thr = 0.0000000957 Ry
ATOMIC_POSITIONS (bohr)
O 0.000000000 0.000000000 0.000000000 0 0 0
H 1.045817889 1.045817889 1.085210397
H -1.045817889 -1.045817889 1.085210397
Writing output data file pwscf.save
Check: negative starting charge= -0.000866
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge= -0.000862
negative rho (up, down): 0.503E-02 0.000E+00
total cpu time spent up to now is 10.10 secs
per-process dynamical memory: 18.0 Mb
alpha, beta MT = 2.00000000000000 0.250000000000000
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.0
negative rho (up, down): 0.503E-02 0.000E+00
total cpu time spent up to now is 10.42 secs
total energy = -44.00020963 Ry
Harris-Foulkes estimate = -44.00024532 Ry
estimated scf accuracy < 0.00007040 Ry
iteration # 2 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.80E-07, avg # of iterations = 2.0
negative rho (up, down): 0.502E-02 0.000E+00
total cpu time spent up to now is 10.68 secs
total energy = -44.00022061 Ry
Harris-Foulkes estimate = -44.00024520 Ry
estimated scf accuracy < 0.00005053 Ry
iteration # 3 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.32E-07, avg # of iterations = 2.0
negative rho (up, down): 0.502E-02 0.000E+00
total cpu time spent up to now is 10.94 secs
total energy = -44.00023210 Ry
Harris-Foulkes estimate = -44.00023233 Ry
estimated scf accuracy < 0.00000151 Ry
iteration # 4 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.88E-08, avg # of iterations = 2.0
negative rho (up, down): 0.502E-02 0.000E+00
total cpu time spent up to now is 11.18 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev):
-25.1637 -13.1841 -9.0630 -7.1487 -1.4193 1.7389 2.0259 2.6321
highest occupied, lowest unoccupied level (ev): -7.1487 -1.4193
! total energy = -44.00023243 Ry
Harris-Foulkes estimate = -44.00023242 Ry
estimated scf accuracy < 0.00000002 Ry
total all-electron energy = -152.760979 Ry
The total energy is the sum of the following terms:
one-electron contribution = -82.01198072 Ry
hartree contribution = 42.59005175 Ry
xc contribution = -8.41679242 Ry
ewald contribution = 13.75917544 Ry
one-center paw contrib. = -9.92068648 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (Ry/au):
negative rho (up, down): 0.502E-02 0.000E+00
atom 1 type 1 force = 0.00000000 0.00000000 -0.01654402
atom 2 type 2 force = -0.00126626 -0.00126626 0.00827201
atom 3 type 2 force = 0.00126626 0.00126626 0.00827201
Total force = 0.011969 Total SCF correction = 0.000051
number of scf cycles = 5
number of bfgs steps = 3
energy old = -43.9999000278 Ry
energy new = -44.0002324316 Ry
CASE: energy _new < energy _old
new trust radius = 0.0246025675 bohr
new conv_thr = 0.0000000332 Ry
ATOMIC_POSITIONS (bohr)
O 0.000000000 0.000000000 0.000000000 0 0 0
H 1.037733756 1.037733756 1.098322862
H -1.037733756 -1.037733756 1.098322862
Writing output data file pwscf.save
Check: negative starting charge= -0.000862
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge= -0.000857
negative rho (up, down): 0.504E-02 0.000E+00
total cpu time spent up to now is 11.61 secs
per-process dynamical memory: 18.0 Mb
alpha, beta MT = 2.00000000000000 0.250000000000000
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
negative rho (up, down): 0.502E-02 0.000E+00
total cpu time spent up to now is 11.91 secs
total energy = -44.00043366 Ry
Harris-Foulkes estimate = -44.00042963 Ry
estimated scf accuracy < 0.00001091 Ry
iteration # 2 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.36E-07, avg # of iterations = 1.0
negative rho (up, down): 0.501E-02 0.000E+00
total cpu time spent up to now is 12.16 secs
total energy = -44.00043481 Ry
Harris-Foulkes estimate = -44.00043431 Ry
estimated scf accuracy < 0.00000104 Ry
iteration # 3 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.30E-08, avg # of iterations = 2.0
negative rho (up, down): 0.501E-02 0.000E+00
total cpu time spent up to now is 12.43 secs
total energy = -44.00043494 Ry
Harris-Foulkes estimate = -44.00043498 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 4 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.85E-09, avg # of iterations = 2.0
negative rho (up, down): 0.501E-02 0.000E+00
total cpu time spent up to now is 12.67 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev):
-25.1927 -13.1415 -9.1175 -7.1562 -1.4184 1.7427 2.0218 2.6413
highest occupied, lowest unoccupied level (ev): -7.1562 -1.4184
! total energy = -44.00043497 Ry
Harris-Foulkes estimate = -44.00043498 Ry
estimated scf accuracy < 0.00000001 Ry
total all-electron energy = -152.761181 Ry
The total energy is the sum of the following terms:
one-electron contribution = -82.03439403 Ry
hartree contribution = 42.59928336 Ry
xc contribution = -8.41843196 Ry
ewald contribution = 13.77428188 Ry
one-center paw contrib. = -9.92117422 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (Ry/au):
negative rho (up, down): 0.501E-02 0.000E+00
atom 1 type 1 force = 0.00000000 0.00000000 -0.01464788
atom 2 type 2 force = 0.00143989 0.00143989 0.00732394
atom 3 type 2 force = -0.00143989 -0.00143989 0.00732394
Total force = 0.010751 Total SCF correction = 0.000041
number of scf cycles = 6
number of bfgs steps = 4
energy old = -44.0002324316 Ry
energy new = -44.0004349672 Ry
CASE: energy _new < energy _old
new trust radius = 0.0738077026 bohr
new conv_thr = 0.0000000203 Ry
ATOMIC_POSITIONS (bohr)
O 0.000000000 0.000000000 0.000000000 0 0 0
H 1.020733626 1.020733626 1.144645423
H -1.020733626 -1.020733626 1.144645423
Writing output data file pwscf.save
Check: negative starting charge= -0.000857
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge= -0.000847
negative rho (up, down): 0.495E-02 0.000E+00
total cpu time spent up to now is 13.09 secs
per-process dynamical memory: 18.0 Mb
alpha, beta MT = 2.00000000000000 0.250000000000000
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 6.0
negative rho (up, down): 0.488E-02 0.000E+00
total cpu time spent up to now is 13.43 secs
total energy = -44.00047329 Ry
Harris-Foulkes estimate = -44.00052194 Ry
estimated scf accuracy < 0.00021511 Ry
iteration # 2 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.69E-06, avg # of iterations = 2.0
negative rho (up, down): 0.489E-02 0.000E+00
total cpu time spent up to now is 13.69 secs
total energy = -44.00049803 Ry
Harris-Foulkes estimate = -44.00056979 Ry
estimated scf accuracy < 0.00015472 Ry
iteration # 3 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.93E-06, avg # of iterations = 2.0
negative rho (up, down): 0.490E-02 0.000E+00
total cpu time spent up to now is 13.95 secs
total energy = -44.00053468 Ry
Harris-Foulkes estimate = -44.00053421 Ry
estimated scf accuracy < 0.00000719 Ry
iteration # 4 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.98E-08, avg # of iterations = 2.0
negative rho (up, down): 0.490E-02 0.000E+00
total cpu time spent up to now is 14.22 secs
total energy = -44.00053565 Ry
Harris-Foulkes estimate = -44.00053570 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 5 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.50E-09, avg # of iterations = 3.0
negative rho (up, down): 0.490E-02 0.000E+00
total cpu time spent up to now is 14.46 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev):
-25.2000 -12.9452 -9.2688 -7.1622 -1.4310 1.7217 1.9876 2.6627
highest occupied, lowest unoccupied level (ev): -7.1622 -1.4310
! total energy = -44.00053573 Ry
Harris-Foulkes estimate = -44.00053574 Ry
estimated scf accuracy < 0.00000001 Ry
total all-electron energy = -152.761282 Ry
The total energy is the sum of the following terms:
one-electron contribution = -81.93646440 Ry
hartree contribution = 42.54953425 Ry
xc contribution = -8.41037892 Ry
ewald contribution = 13.72005665 Ry
one-center paw contrib. = -9.92328331 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (Ry/au):
negative rho (up, down): 0.490E-02 0.000E+00
atom 1 type 1 force = 0.00000000 0.00000000 0.00581084
atom 2 type 2 force = 0.00189347 0.00189347 -0.00290542
atom 3 type 2 force = -0.00189347 -0.00189347 -0.00290542
Total force = 0.005588 Total SCF correction = 0.000035
number of scf cycles = 7
number of bfgs steps = 5
energy old = -44.0004349672 Ry
energy new = -44.0005357253 Ry
CASE: energy _new < energy _old
new trust radius = 0.1623769457 bohr
new conv_thr = 0.0000000101 Ry
ATOMIC_POSITIONS (bohr)
O 0.000000000 0.000000000 0.000000000 0 0 0
H 1.064698981 1.064698981 1.048119616
H -1.064698981 -1.064698981 1.048119616
Writing output data file pwscf.save
Check: negative starting charge= -0.000847
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge= -0.000871
negative rho (up, down): 0.466E-02 0.000E+00
total cpu time spent up to now is 14.88 secs
per-process dynamical memory: 18.0 Mb
alpha, beta MT = 2.00000000000000 0.250000000000000
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 10.0
negative rho (up, down): 0.484E-02 0.000E+00
total cpu time spent up to now is 15.24 secs
total energy = -43.99903021 Ry
Harris-Foulkes estimate = -43.99901617 Ry
estimated scf accuracy < 0.00066353 Ry
iteration # 2 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.29E-06, avg # of iterations = 2.0
negative rho (up, down): 0.491E-02 0.000E+00
total cpu time spent up to now is 15.50 secs
total energy = -43.99908232 Ry
Harris-Foulkes estimate = -43.99922567 Ry
estimated scf accuracy < 0.00032383 Ry
iteration # 3 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.05E-06, avg # of iterations = 2.0
negative rho (up, down): 0.503E-02 0.000E+00
total cpu time spent up to now is 15.76 secs
total energy = -43.99916988 Ry
Harris-Foulkes estimate = -43.99917463 Ry
estimated scf accuracy < 0.00004252 Ry
iteration # 4 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.32E-07, avg # of iterations = 3.0
negative rho (up, down): 0.503E-02 0.000E+00
total cpu time spent up to now is 16.03 secs
total energy = -43.99917539 Ry
Harris-Foulkes estimate = -43.99917552 Ry
estimated scf accuracy < 0.00000040 Ry
iteration # 5 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.03E-09, avg # of iterations = 3.0
negative rho (up, down): 0.503E-02 0.000E+00
total cpu time spent up to now is 16.31 secs
total energy = -43.99917574 Ry
Harris-Foulkes estimate = -43.99917577 Ry
estimated scf accuracy < 0.00000008 Ry
iteration # 6 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-09, avg # of iterations = 2.0
negative rho (up, down): 0.503E-02 0.000E+00
total cpu time spent up to now is 16.55 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev):
-25.1094 -13.3105 -8.9239 -7.1329 -1.4184 1.7360 2.0382 2.6102
highest occupied, lowest unoccupied level (ev): -7.1329 -1.4184
! total energy = -43.99917575 Ry
Harris-Foulkes estimate = -43.99917575 Ry
estimated scf accuracy < 3.2E-09 Ry
total all-electron energy = -152.759922 Ry
The total energy is the sum of the following terms:
one-electron contribution = -81.99595278 Ry
hartree contribution = 42.58557762 Ry
xc contribution = -8.41568557 Ry
ewald contribution = 13.74607562 Ry
one-center paw contrib. = -9.91919066 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (Ry/au):
negative rho (up, down): 0.503E-02 0.000E+00
atom 1 type 1 force = 0.00000000 0.00000000 -0.02539216
atom 2 type 2 force = -0.00600984 -0.00600984 0.01269608
atom 3 type 2 force = 0.00600984 0.00600984 0.01269608
Total force = 0.021607 Total SCF correction = 0.000020
number of scf cycles = 8
number of bfgs steps = 6
energy old = -44.0005357253 Ry
energy new = -43.9991757541 Ry
CASE: energy _new > energy _old
new trust radius = 0.0651047808 bohr
new conv_thr = 0.0000000101 Ry
ATOMIC_POSITIONS (bohr)
O 0.000000000 0.000000000 0.000000000 0 0 0
H 1.038361466 1.038361466 1.105943553
H -1.038361466 -1.038361466 1.105943553
Writing output data file pwscf.save
Check: negative starting charge= -0.000871
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge= -0.000856
negative rho (up, down): 0.503E-02 0.000E+00
total cpu time spent up to now is 16.97 secs
per-process dynamical memory: 18.0 Mb
alpha, beta MT = 2.00000000000000 0.250000000000000
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 6.0
negative rho (up, down): 0.495E-02 0.000E+00
total cpu time spent up to now is 17.30 secs
total energy = -44.00047713 Ry
Harris-Foulkes estimate = -44.00045727 Ry
estimated scf accuracy < 0.00022281 Ry
iteration # 2 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.79E-06, avg # of iterations = 2.0
negative rho (up, down): 0.495E-02 0.000E+00
total cpu time spent up to now is 17.56 secs
total energy = -44.00049319 Ry
Harris-Foulkes estimate = -44.00053244 Ry
estimated scf accuracy < 0.00009191 Ry
iteration # 3 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.15E-06, avg # of iterations = 2.0
negative rho (up, down): 0.497E-02 0.000E+00
total cpu time spent up to now is 17.82 secs
total energy = -44.00051881 Ry
Harris-Foulkes estimate = -44.00052164 Ry
estimated scf accuracy < 0.00001692 Ry
iteration # 4 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.11E-07, avg # of iterations = 2.0
negative rho (up, down): 0.497E-02 0.000E+00
total cpu time spent up to now is 18.09 secs
total energy = -44.00052128 Ry
Harris-Foulkes estimate = -44.00052129 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 5 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.52E-10, avg # of iterations = 3.0
negative rho (up, down): 0.497E-02 0.000E+00
total cpu time spent up to now is 18.37 secs
total energy = -44.00052134 Ry
Harris-Foulkes estimate = -44.00052135 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 6 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.95E-10, avg # of iterations = 2.0
negative rho (up, down): 0.497E-02 0.000E+00
total cpu time spent up to now is 18.61 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev):
-25.1676 -13.0988 -9.1299 -7.1513 -1.4245 1.7297 2.0124 2.6411
highest occupied, lowest unoccupied level (ev): -7.1513 -1.4245
! total energy = -44.00052134 Ry
Harris-Foulkes estimate = -44.00052134 Ry
estimated scf accuracy < 2.5E-10 Ry
total all-electron energy = -152.761268 Ry
The total energy is the sum of the following terms:
one-electron contribution = -81.97035796 Ry
hartree contribution = 42.56861923 Ry
xc contribution = -8.41336500 Ry
ewald contribution = 13.73622750 Ry
one-center paw contrib. = -9.92164512 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (Ry/au):
negative rho (up, down): 0.497E-02 0.000E+00
atom 1 type 1 force = 0.00000000 0.00000000 -0.00768545
atom 2 type 2 force = -0.00111697 -0.00111697 0.00384273
atom 3 type 2 force = 0.00111697 0.00111697 0.00384273
Total force = 0.005876 Total SCF correction = 0.000005
number of scf cycles = 9
number of bfgs steps = 6
energy old = -44.0005357253 Ry
energy new = -44.0005213407 Ry
CASE: energy _new > energy _old
new trust radius = 0.0324675524 bohr
new conv_thr = 0.0000000101 Ry
ATOMIC_POSITIONS (bohr)
O 0.000000000 0.000000000 0.000000000 0 0 0
H 1.029524575 1.029524575 1.125344921
H -1.029524575 -1.029524575 1.125344921
Writing output data file pwscf.save
Check: negative starting charge= -0.000856
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge= -0.000850
negative rho (up, down): 0.496E-02 0.000E+00
total cpu time spent up to now is 19.05 secs
per-process dynamical memory: 18.0 Mb
alpha, beta MT = 2.00000000000000 0.250000000000000
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.0
negative rho (up, down): 0.494E-02 0.000E+00
total cpu time spent up to now is 19.37 secs
total energy = -44.00061498 Ry
Harris-Foulkes estimate = -44.00061384 Ry
estimated scf accuracy < 0.00002692 Ry
iteration # 2 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.37E-07, avg # of iterations = 2.0
negative rho (up, down): 0.493E-02 0.000E+00
total cpu time spent up to now is 19.63 secs
total energy = -44.00061739 Ry
Harris-Foulkes estimate = -44.00062238 Ry
estimated scf accuracy < 0.00001147 Ry
iteration # 3 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.43E-07, avg # of iterations = 2.0
negative rho (up, down): 0.493E-02 0.000E+00
total cpu time spent up to now is 19.89 secs
total energy = -44.00062057 Ry
Harris-Foulkes estimate = -44.00062079 Ry
estimated scf accuracy < 0.00000179 Ry
iteration # 4 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.24E-08, avg # of iterations = 2.0
negative rho (up, down): 0.493E-02 0.000E+00
total cpu time spent up to now is 20.13 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev):
-25.1842 -13.0227 -9.1992 -7.1566 -1.4272 1.7263 2.0010 2.6525
highest occupied, lowest unoccupied level (ev): -7.1566 -1.4272
! total energy = -44.00062082 Ry
Harris-Foulkes estimate = -44.00062082 Ry
estimated scf accuracy < 7.6E-09 Ry
total all-electron energy = -152.761367 Ry
The total energy is the sum of the following terms:
one-electron contribution = -81.95441903 Ry
hartree contribution = 42.55908180 Ry
xc contribution = -8.41188651 Ry
ewald contribution = 13.72906843 Ry
one-center paw contrib. = -9.92246550 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (Ry/au):
negative rho (up, down): 0.493E-02 0.000E+00
atom 1 type 1 force = 0.00000000 0.00000000 -0.00101081
atom 2 type 2 force = 0.00044166 0.00044166 0.00050541
atom 3 type 2 force = -0.00044166 -0.00044166 0.00050541
Total force = 0.001136 Total SCF correction = 0.000036
bfgs converged in 10 scf cycles and 6 bfgs steps
(criteria: energy < 0.10E-03, force < 0.10E-02)
End of BFGS Geometry Optimization
Final energy = -44.0006208221 Ry
ATOMIC_POSITIONS (bohr)
O 0.000000000 0.000000000 0.000000000 0 0 0
H 1.029524575 1.029524575 1.125344921
H -1.029524575 -1.029524575 1.125344921
Writing output data file pwscf.save
PWSCF : 20.33s CPU time, 21.28s wall time
init_run : 0.73s CPU
electrons : 15.26s CPU ( 10 calls, 1.526 s avg)
update_pot : 1.71s CPU ( 9 calls, 0.190 s avg)
forces : 1.41s CPU ( 10 calls, 0.141 s avg)
Called by init_run:
wfcinit : 0.02s CPU
potinit : 0.15s CPU
Called by electrons:
c_bands : 2.84s CPU ( 55 calls, 0.052 s avg)
sum_band : 2.17s CPU ( 55 calls, 0.039 s avg)
v_of_rho : 5.07s CPU ( 65 calls, 0.078 s avg)
newd : 1.54s CPU ( 65 calls, 0.024 s avg)
mix_rho : 0.67s CPU ( 55 calls, 0.012 s avg)
Called by c_bands:
init_us_2 : 0.11s CPU ( 111 calls, 0.001 s avg)
regterg : 2.74s CPU ( 55 calls, 0.050 s avg)
Called by *egterg:
h_psi : 2.26s CPU ( 249 calls, 0.009 s avg)
s_psi : 0.03s CPU ( 249 calls, 0.000 s avg)
g_psi : 0.08s CPU ( 193 calls, 0.000 s avg)
rdiaghg : 0.04s CPU ( 239 calls, 0.000 s avg)
Called by h_psi:
add_vuspsi : 0.03s CPU ( 249 calls, 0.000 s avg)
General routines
calbec : 0.06s CPU ( 344 calls, 0.000 s avg)
cft3 : 2.17s CPU ( 909 calls, 0.002 s avg)
cft3s : 2.14s CPU ( 1664 calls, 0.001 s avg)
davcio : 0.00s CPU ( 55 calls, 0.000 s avg)
PAW routines
PAW_pot : 3.82s CPU ( 65 calls, 0.059 s avg)
PAW_ddot : 0.35s CPU ( 318 calls, 0.001 s avg)
PAW_symme : 0.00s CPU ( 56 calls, 0.000 s avg)
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