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Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:13: 7
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
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
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
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 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:
/home/giannozz/trunk/espresso/test-suite/..//pseudo/O.pbe-kjpaw.UPF
MD5 check sum: 90f4868982d1b5f8aada8373f3a0510a
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:
/home/giannozz/trunk/espresso/test-suite/..//pseudo/H.pbe-kjpaw.UPF
MD5 check sum: b6732a8c2b51919c45a22ac3ed50cb01
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 > 77.61 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
Check: negative starting charge=(component1): -0.007358
Check: negative starting charge=(component2): -0.006806
starting charge 7.99999, renormalised to 8.00000
negative rho (up, down): 7.358E-03 6.806E-03
Starting wfc are 6 randomized atomic wfcs + 2 random wfc
total cpu time spent up to now is 2.3 secs
per-process dynamical memory: 46.2 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 6.0
negative rho (up, down): 1.201E-02 1.163E-02
total cpu time spent up to now is 3.8 secs
total energy = -43.79415862 Ry
Harris-Foulkes estimate = -44.11332745 Ry
estimated scf accuracy < 0.43264773 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 = 5.41E-03, avg # of iterations = 2.0
negative rho (up, down): 1.148E-02 1.124E-02
total cpu time spent up to now is 5.0 secs
total energy = -43.87241102 Ry
Harris-Foulkes estimate = -44.10512140 Ry
estimated scf accuracy < 0.46810851 Ry
total magnetization = 0.00 Bohr mag/cell
absolute magnetization = 0.09 Bohr mag/cell
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.41E-03, avg # of iterations = 2.0
negative rho (up, down): 1.344E-02 1.334E-02
total cpu time spent up to now is 6.2 secs
total energy = -43.97650439 Ry
Harris-Foulkes estimate = -43.97934044 Ry
estimated scf accuracy < 0.00727080 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 0.06 Bohr mag/cell
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.09E-05, avg # of iterations = 5.0
negative rho (up, down): 1.313E-02 1.306E-02
total cpu time spent up to now is 7.5 secs
total energy = -43.97829752 Ry
Harris-Foulkes estimate = -43.97852025 Ry
estimated scf accuracy < 0.00060885 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
WARNING: 1 eigenvalues not converged in regterg
c_bands: 1 eigenvalues not converged
WARNING: 1 eigenvalues not converged in regterg
c_bands: 1 eigenvalues not converged
ethr = 7.61E-06, avg # of iterations = 20.0
negative rho (up, down): 1.300E-02 1.298E-02
total cpu time spent up to now is 9.1 secs
total energy = -43.97831322 Ry
Harris-Foulkes estimate = -43.97833010 Ry
estimated scf accuracy < 0.00008017 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 = 1.00E-06, avg # of iterations = 16.0
negative rho (up, down): 1.302E-02 1.303E-02
total cpu time spent up to now is 10.6 secs
total energy = -43.97832761 Ry
Harris-Foulkes estimate = -43.97832571 Ry
estimated scf accuracy < 0.00000197 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 = 2.47E-08, avg # of iterations = 2.0
negative rho (up, down): 1.303E-02 1.304E-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 11.7 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 4146 PWs) bands (ev):
-25.0562 -12.8491 -9.0708 -7.0270 -1.3048 0.6345 0.9065 1.4936
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 4146 PWs) bands (ev):
-25.0554 -12.8491 -9.0704 -7.0268 -1.3048 0.6343 0.9064 1.4941
the Fermi energy is -5.0755 ev
! total energy = -43.97832858 Ry
Harris-Foulkes estimate = -43.97832896 Ry
estimated scf accuracy < 0.00000085 Ry
total all-electron energy = -152.739075 Ry
The total energy is the sum of the following terms:
one-electron contribution = -58.59520118 Ry
hartree contribution = 30.92266714 Ry
xc contribution = -8.39921823 Ry
ewald contribution = 2.01807976 Ry
one-center paw contrib. = -9.92465607 Ry
smearing contrib. (-TS) = -0.00000000 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 1.304E-02
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 2 force = 0.00004434 0.00015665 0.00000000
atom 2 type 2 force = 0.00004434 -0.00015665 0.00000000
atom 3 type 1 force = -0.00008869 0.00000000 -0.00000000
Total force = 0.000247 Total SCF correction = 0.001241
SCF correction compared to forces is large: reduce conv_thr to get better values
BFGS Geometry Optimization
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 = -43.9783285754 Ry
Begin final coordinates
ATOMIC_POSITIONS (bohr)
H 1.116339788 -1.457719099 0.000000000
H 1.116339788 1.457719099 0.000000000
O -0.012679577 0.000000000 0.000000000
End final coordinates
Writing output data file pwscf.save
init_run : 1.98s CPU 2.01s WALL ( 1 calls)
electrons : 9.38s CPU 9.46s WALL ( 1 calls)
forces : 0.67s CPU 0.68s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.10s CPU 0.09s WALL ( 1 calls)
potinit : 0.83s CPU 0.84s WALL ( 1 calls)
Called by electrons:
c_bands : 2.74s CPU 2.75s WALL ( 7 calls)
sum_band : 0.95s CPU 0.96s WALL ( 7 calls)
v_of_rho : 4.17s CPU 4.20s WALL ( 8 calls)
newd : 0.37s CPU 0.37s WALL ( 8 calls)
PAW_pot : 1.71s CPU 1.71s WALL ( 8 calls)
mix_rho : 0.18s CPU 0.17s WALL ( 7 calls)
Called by c_bands:
init_us_2 : 0.07s CPU 0.05s WALL ( 32 calls)
regterg : 2.70s CPU 2.71s WALL ( 14 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 14 calls)
addusdens : 0.40s CPU 0.41s WALL ( 7 calls)
Called by *egterg:
h_psi : 2.46s CPU 2.46s WALL ( 122 calls)
s_psi : 0.02s CPU 0.03s WALL ( 122 calls)
g_psi : 0.02s CPU 0.01s WALL ( 106 calls)
rdiaghg : 0.02s CPU 0.02s WALL ( 120 calls)
Called by h_psi:
h_psi:pot : 2.45s CPU 2.45s WALL ( 122 calls)
h_psi:calbec : 0.08s CPU 0.06s WALL ( 122 calls)
vloc_psi : 2.34s CPU 2.36s WALL ( 122 calls)
add_vuspsi : 0.04s CPU 0.03s WALL ( 122 calls)
General routines
calbec : 0.09s CPU 0.08s WALL ( 144 calls)
fft : 1.48s CPU 1.50s WALL ( 215 calls)
fftw : 2.27s CPU 2.30s WALL ( 542 calls)
PWSCF : 12.38s CPU 12.56s WALL
This run was terminated on: 10:13:19 12Jul2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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