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quantum-espresso/PW/examples/ESM_example/reference/H2O_bc1.out

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Program PWSCF v.6.1 (svn rev. 13369) starts on 21Aug2017 at 23: 6: 9
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);
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 & OpenMP), running on 8 processor cores
Number of MPI processes: 4
Threads/MPI process: 2
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
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
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 1591 794 198 114643 40525 5074
Max 1594 797 199 114648 40530 5081
Sum 6369 3181 793 458581 162113 20303
bravais-lattice index = 0
lattice parameter (alat) = 20.0000 a.u.
unit-cell volume = 9599.9886 (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 = 200.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.3000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
Effective Screening Medium Method
=================================
Boundary Conditions: Vacuum-Slab-Vacuum
grid points for fit at edges = 4
celldm(1)= 19.999992 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 1.200000 )
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 0.833333 )
PseudoPot. # 1 for H read from file:
/Users/otani/ESPRESSO/qe-6.1_stress/pseudo/H.pbe-van_ak.UPF
MD5 check sum: 077eb6d537518a38cb46c6de387227b7
Pseudo is Ultrasoft, Zval = 1.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 615 points, 1 beta functions with:
l(1) = 0
Q(r) pseudized with 8 coefficients, rinner = 0.800
PseudoPot. # 2 for O read from file:
/Users/otani/ESPRESSO/qe-6.1_stress/pseudo/O.pbe-van_ak.UPF
MD5 check sum: 78c19812648e8988a0fe644b0f25305e
Pseudo is Ultrasoft, Zval = 6.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 737 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800
atomic species valence mass pseudopotential
H 1.00 1.00794 H ( 1.00)
O 6.00 55.84700 O ( 1.00)
No symmetry found
Cartesian axes
site n. atom positions (alat units)
1 O tau( 1) = ( 0.0000000 0.5000000 0.0000000 )
2 H tau( 2) = ( 0.0431388 0.4310286 0.0430783 )
3 H tau( 3) = ( 0.0366354 0.5764064 0.0359492 )
number of k points= 1 Methfessel-Paxton smearing, width (Ry)= 0.0300
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
Dense grid: 229291 G-vectors FFT dimensions: ( 96, 96, 120)
Smooth grid: 81057 G-vectors FFT dimensions: ( 64, 64, 80)
Estimated max dynamical RAM per process > 45.72MB
Estimated total allocated dynamical RAM > 182.89MB
Initial potential from superposition of free atoms
Check: negative starting charge= -0.002904
starting charge 7.99998, renormalised to 8.00000
negative rho (up, down): 2.904E-03 0.000E+00
Starting wfc are 6 randomized atomic wfcs + 2 random wfc
total cpu time spent up to now is 1.2 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 6.0
negative rho (up, down): 2.982E-03 0.000E+00
total cpu time spent up to now is 2.0 secs
total energy = -34.39090121 Ry
Harris-Foulkes estimate = -34.57070651 Ry
estimated scf accuracy < 0.43874545 Ry
iteration # 2 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 5.48E-03, avg # of iterations = 2.0
negative rho (up, down): 4.791E-03 0.000E+00
total cpu time spent up to now is 2.7 secs
total energy = -34.42174299 Ry
Harris-Foulkes estimate = -34.43846218 Ry
estimated scf accuracy < 0.05096650 Ry
iteration # 3 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 6.37E-04, avg # of iterations = 5.0
negative rho (up, down): 7.977E-03 0.000E+00
total cpu time spent up to now is 3.5 secs
total energy = -34.42750583 Ry
Harris-Foulkes estimate = -34.43227905 Ry
estimated scf accuracy < 0.01420423 Ry
iteration # 4 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.78E-04, avg # of iterations = 2.0
negative rho (up, down): 1.120E-02 0.000E+00
total cpu time spent up to now is 4.2 secs
total energy = -34.42748143 Ry
Harris-Foulkes estimate = -34.43083417 Ry
estimated scf accuracy < 0.00707040 Ry
iteration # 5 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 8.84E-05, avg # of iterations = 4.0
negative rho (up, down): 9.661E-03 0.000E+00
total cpu time spent up to now is 4.9 secs
total energy = -34.42883009 Ry
Harris-Foulkes estimate = -34.42884345 Ry
estimated scf accuracy < 0.00009759 Ry
iteration # 6 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.22E-06, avg # of iterations = 13.0
negative rho (up, down): 8.993E-03 0.000E+00
total cpu time spent up to now is 5.8 secs
total energy = -34.42884417 Ry
Harris-Foulkes estimate = -34.42885239 Ry
estimated scf accuracy < 0.00010308 Ry
iteration # 7 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.22E-06, avg # of iterations = 1.0
negative rho (up, down): 8.721E-03 0.000E+00
total cpu time spent up to now is 6.5 secs
total energy = -34.42877991 Ry
Harris-Foulkes estimate = -34.42884464 Ry
estimated scf accuracy < 0.00009263 Ry
iteration # 8 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.16E-06, avg # of iterations = 3.0
negative rho (up, down): 8.705E-03 0.000E+00
total cpu time spent up to now is 7.2 secs
total energy = -34.42881536 Ry
Harris-Foulkes estimate = -34.42888066 Ry
estimated scf accuracy < 0.00023422 Ry
iteration # 9 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.16E-06, avg # of iterations = 2.0
negative rho (up, down): 8.745E-03 0.000E+00
total cpu time spent up to now is 7.9 secs
total energy = -34.42882369 Ry
Harris-Foulkes estimate = -34.42882859 Ry
estimated scf accuracy < 0.00005232 Ry
iteration # 10 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 6.54E-07, avg # of iterations = 1.0
negative rho (up, down): 8.803E-03 0.000E+00
total cpu time spent up to now is 8.6 secs
total energy = -34.42881712 Ry
Harris-Foulkes estimate = -34.42882411 Ry
estimated scf accuracy < 0.00003769 Ry
iteration # 11 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 4.71E-07, avg # of iterations = 1.0
negative rho (up, down): 8.851E-03 0.000E+00
total cpu time spent up to now is 9.3 secs
total energy = -34.42881746 Ry
Harris-Foulkes estimate = -34.42881858 Ry
estimated scf accuracy < 0.00001457 Ry
iteration # 12 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.82E-07, avg # of iterations = 1.0
negative rho (up, down): 8.889E-03 0.000E+00
total cpu time spent up to now is 10.1 secs
total energy = -34.42881748 Ry
Harris-Foulkes estimate = -34.42881761 Ry
estimated scf accuracy < 0.00001076 Ry
iteration # 13 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.34E-07, avg # of iterations = 1.0
negative rho (up, down): 8.921E-03 0.000E+00
total cpu time spent up to now is 10.8 secs
total energy = -34.42881514 Ry
Harris-Foulkes estimate = -34.42881752 Ry
estimated scf accuracy < 0.00000988 Ry
iteration # 14 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.23E-07, avg # of iterations = 1.0
negative rho (up, down): 8.931E-03 0.000E+00
total cpu time spent up to now is 11.7 secs
total energy = -34.42881546 Ry
Harris-Foulkes estimate = -34.42881586 Ry
estimated scf accuracy < 0.00000359 Ry
iteration # 15 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 4.49E-08, avg # of iterations = 2.0
negative rho (up, down): 8.944E-03 0.000E+00
total cpu time spent up to now is 12.4 secs
total energy = -34.42881613 Ry
Harris-Foulkes estimate = -34.42881681 Ry
estimated scf accuracy < 0.00000239 Ry
iteration # 16 ecut= 25.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.99E-08, avg # of iterations = 1.0
negative rho (up, down): 8.990E-03 0.000E+00
total cpu time spent up to now is 13.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 10152 PWs) bands (ev):
-25.3091 -13.0903 -9.2755 -7.2389 -1.1881 -0.1532 0.2664 0.3675
the Fermi energy is -6.8953 ev
! total energy = -34.42881582 Ry
Harris-Foulkes estimate = -34.42881627 Ry
estimated scf accuracy < 0.00000066 Ry
The total energy is the sum of the following terms:
one-electron contribution = -57.39546709 Ry
hartree contribution = 30.11030707 Ry
xc contribution = -8.40234790 Ry
ewald contribution = 1.25695273 Ry
smearing contrib. (-TS) = 0.00173937 Ry
convergence has been achieved in 16 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 2 force = -0.00185968 -0.00031183 -0.00053473
atom 2 type 1 force = 0.00092036 -0.00048105 0.00050259
atom 3 type 1 force = 0.00093932 0.00079289 0.00051163
Total force = 0.002635 Total SCF correction = 0.000763
SCF correction compared to forces is large: reduce conv_thr to get better values
Writing output data file H2O_bc1.save
init_run : 1.04s CPU 1.16s WALL ( 1 calls)
electrons : 11.10s CPU 11.98s WALL ( 1 calls)
forces : 0.46s CPU 0.73s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.03s CPU 0.03s WALL ( 1 calls)
potinit : 0.56s CPU 0.59s WALL ( 1 calls)
Called by electrons:
c_bands : 1.20s CPU 1.23s WALL ( 16 calls)
sum_band : 2.92s CPU 2.90s WALL ( 16 calls)
v_of_rho : 4.61s CPU 5.08s WALL ( 17 calls)
newd : 1.41s CPU 1.60s WALL ( 17 calls)
mix_rho : 0.72s CPU 0.89s WALL ( 16 calls)
Called by c_bands:
init_us_2 : 0.02s CPU 0.03s WALL ( 33 calls)
regterg : 1.18s CPU 1.20s WALL ( 16 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 16 calls)
addusdens : 1.73s CPU 1.65s WALL ( 16 calls)
Called by *egterg:
h_psi : 1.09s CPU 1.10s WALL ( 63 calls)
s_psi : 0.01s CPU 0.01s WALL ( 63 calls)
g_psi : 0.00s CPU 0.00s WALL ( 46 calls)
rdiaghg : 0.01s CPU 0.01s WALL ( 62 calls)
Called by h_psi:
h_psi:pot : 1.09s CPU 1.09s WALL ( 63 calls)
h_psi:calbec : 0.02s CPU 0.02s WALL ( 63 calls)
vloc_psi : 1.05s CPU 1.06s WALL ( 63 calls)
add_vuspsi : 0.02s CPU 0.01s WALL ( 63 calls)
General routines
calbec : 0.02s CPU 0.02s WALL ( 83 calls)
fft : 4.78s CPU 4.59s WALL ( 272 calls)
ffts : 0.14s CPU 0.16s WALL ( 33 calls)
fftw : 1.04s CPU 1.04s WALL ( 432 calls)
interpolate : 0.80s CPU 0.86s WALL ( 33 calls)
davcio : 0.00s CPU 0.00s WALL ( 1 calls)
Parallel routines
fft_scatter : 2.20s CPU 2.37s WALL ( 737 calls)
PWSCF : 12.69s CPU 13.99s WALL
This run was terminated on: 23: 6:23 21Aug2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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