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Program PWSCF v.4.2 starts on 30Aug2010 at 7:34:33
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/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)
EXX-fraction = 0.00
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
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 H.pbe-paw_kj.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 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 1.09 secs
per-process dynamical memory: 19.0 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 1.42 secs
total energy = -43.77218440 Ry
Harris-Foulkes estimate = -44.16045811 Ry
estimated scf accuracy < 0.52054315 Ry
iteration # 2 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.51E-03, avg # of iterations = 2.0
negative rho (up, down): 0.359E-02 0.000E+00
total cpu time spent up to now is 1.70 secs
total energy = -43.88198257 Ry
Harris-Foulkes estimate = -44.11806794 Ry
estimated scf accuracy < 0.47914738 Ry
iteration # 3 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.99E-03, avg # of iterations = 2.0
negative rho (up, down): 0.634E-02 0.000E+00
total cpu time spent up to now is 1.97 secs
total energy = -43.98499540 Ry
Harris-Foulkes estimate = -43.98782224 Ry
estimated scf accuracy < 0.00603363 Ry
iteration # 4 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.54E-05, avg # of iterations = 6.0
negative rho (up, down): 0.585E-02 0.000E+00
total cpu time spent up to now is 2.30 secs
total energy = -43.98708286 Ry
Harris-Foulkes estimate = -43.98734057 Ry
estimated scf accuracy < 0.00066890 Ry
iteration # 5 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.36E-06, avg # of iterations = 20.0
negative rho (up, down): 0.575E-02 0.000E+00
total cpu time spent up to now is 2.68 secs
total energy = -43.98709749 Ry
Harris-Foulkes estimate = -43.98712808 Ry
estimated scf accuracy < 0.00007400 Ry
iteration # 6 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.25E-07, avg # of iterations = 2.0
negative rho (up, down): 0.576E-02 0.000E+00
total cpu time spent up to now is 2.98 secs
total energy = -43.98710739 Ry
Harris-Foulkes estimate = -43.98710764 Ry
estimated scf accuracy < 0.00000056 Ry
iteration # 7 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.01E-09, avg # of iterations = 3.0
negative rho (up, down): 0.577E-02 0.000E+00
total cpu time spent up to now is 3.29 secs
total energy = -43.98710792 Ry
Harris-Foulkes estimate = -43.98710798 Ry
estimated scf accuracy < 0.00000028 Ry
iteration # 8 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.48E-09, avg # of iterations = 2.0
negative rho (up, down): 0.577E-02 0.000E+00
total cpu time spent up to now is 3.55 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev):
-25.7695 -13.8229 -9.0557 -7.2713 -1.3179 1.9473 2.1706 2.6840
highest occupied, lowest unoccupied level (ev): -7.2713 -1.3179
! total energy = -43.98710794 Ry
Harris-Foulkes estimate = -43.98710796 Ry
estimated scf accuracy < 0.00000004 Ry
total all-electron energy = -152.747854 Ry
The total energy is the sum of the following terms:
one-electron contribution = -83.31894521 Ry
hartree contribution = 43.20191569 Ry
xc contribution = -8.51959309 Ry
ewald contribution = 14.56351319 Ry
one-center paw contrib. = -9.91399851 Ry
convergence has been achieved in 8 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 -0.15865631
atom 2 type 2 force = 0.07173476 0.07173476 0.07932816
atom 3 type 2 force = -0.07173476 -0.07173476 0.07932816
Total force = 0.182125 Total SCF correction = 0.000028
BFGS Geometry Optimization
number of scf cycles = 1
number of bfgs steps = 0
energy new = -43.9871079409 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 1.196938553 1.196938553 1.217785245
H -1.196938553 -1.196938553 1.217785245
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 4.05 secs
per-process dynamical memory: 26.5 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 4.52 secs
total energy = -43.91444313 Ry
Harris-Foulkes estimate = -43.97289828 Ry
estimated scf accuracy < 0.08356870 Ry
iteration # 2 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-03, avg # of iterations = 2.0
negative rho (up, down): 0.279E-02 0.000E+00
total cpu time spent up to now is 4.80 secs
total energy = -43.92862575 Ry
Harris-Foulkes estimate = -43.98894844 Ry
estimated scf accuracy < 0.13624000 Ry
iteration # 3 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-03, avg # of iterations = 2.0
negative rho (up, down): 0.341E-02 0.000E+00
total cpu time spent up to now is 5.08 secs
total energy = -43.95350448 Ry
Harris-Foulkes estimate = -43.95348743 Ry
estimated scf accuracy < 0.00034940 Ry
iteration # 4 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.37E-06, avg # of iterations = 3.0
negative rho (up, down): 0.340E-02 0.000E+00
total cpu time spent up to now is 5.38 secs
total energy = -43.95371304 Ry
Harris-Foulkes estimate = -43.95372564 Ry
estimated scf accuracy < 0.00004152 Ry
iteration # 5 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.19E-07, avg # of iterations = 1.0
negative rho (up, down): 0.340E-02 0.000E+00
total cpu time spent up to now is 5.65 secs
total energy = -43.95371917 Ry
Harris-Foulkes estimate = -43.95371913 Ry
estimated scf accuracy < 0.00000112 Ry
iteration # 6 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.40E-08, avg # of iterations = 3.0
negative rho (up, down): 0.340E-02 0.000E+00
total cpu time spent up to now is 5.96 secs
total energy = -43.95371987 Ry
Harris-Foulkes estimate = -43.95372036 Ry
estimated scf accuracy < 0.00000125 Ry
iteration # 7 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.40E-08, avg # of iterations = 2.0
negative rho (up, down): 0.340E-02 0.000E+00
total cpu time spent up to now is 6.21 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev):
-23.8804 -12.0801 -8.8307 -6.8754 -1.8143 0.9124 1.5219 2.5163
highest occupied, lowest unoccupied level (ev): -6.8754 -1.8143
! total energy = -43.95372002 Ry
Harris-Foulkes estimate = -43.95372004 Ry
estimated scf accuracy < 0.00000002 Ry
total all-electron energy = -152.714466 Ry
The total energy is the sum of the following terms:
one-electron contribution = -79.17846618 Ry
hartree contribution = 41.26250362 Ry
xc contribution = -8.20376436 Ry
ewald contribution = 12.10009848 Ry
one-center paw contrib. = -9.93409158 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 0.15227392
atom 2 type 2 force = -0.10067707 -0.10067707 -0.07613696
atom 3 type 2 force = 0.10067707 0.10067707 -0.07613696
Total force = 0.228336 Total SCF correction = 0.000045
number of scf cycles = 2
number of bfgs steps = 1
energy old = -43.9871079409 Ry
energy new = -43.9537200227 Ry
CASE: energy _new > energy _old
new trust radius = 0.2112691889 bohr
new conv_thr = 0.0000001000 Ry
ATOMIC_POSITIONS (bohr)
O 0.000000000 0.000000000 0.000000000 0 0 0
H 1.083214097 1.083214097 1.092022624
H -1.083214097 -1.083214097 1.092022624
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 6.67 secs
per-process dynamical memory: 26.5 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 7.09 secs
total energy = -43.99050236 Ry
Harris-Foulkes estimate = -44.00208291 Ry
estimated scf accuracy < 0.01742206 Ry
iteration # 2 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.18E-04, avg # of iterations = 2.0
negative rho (up, down): 0.457E-02 0.000E+00
total cpu time spent up to now is 7.37 secs
total energy = -43.99370249 Ry
Harris-Foulkes estimate = -44.00304687 Ry
estimated scf accuracy < 0.01953887 Ry
iteration # 3 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.18E-04, avg # of iterations = 2.0
negative rho (up, down): 0.460E-02 0.000E+00
total cpu time spent up to now is 7.65 secs
total energy = -43.99774533 Ry
Harris-Foulkes estimate = -43.99774946 Ry
estimated scf accuracy < 0.00011964 Ry
iteration # 4 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.50E-06, avg # of iterations = 3.0
negative rho (up, down): 0.463E-02 0.000E+00
total cpu time spent up to now is 7.94 secs
total energy = -43.99780589 Ry
Harris-Foulkes estimate = -43.99780740 Ry
estimated scf accuracy < 0.00000582 Ry
iteration # 5 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.28E-08, avg # of iterations = 2.0
negative rho (up, down): 0.464E-02 0.000E+00
total cpu time spent up to now is 8.23 secs
total energy = -43.99780652 Ry
Harris-Foulkes estimate = -43.99780654 Ry
estimated scf accuracy < 0.00000053 Ry
iteration # 6 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.67E-09, avg # of iterations = 3.0
negative rho (up, down): 0.464E-02 0.000E+00
total cpu time spent up to now is 8.53 secs
total energy = -43.99780671 Ry
Harris-Foulkes estimate = -43.99780679 Ry
estimated scf accuracy < 0.00000016 Ry
iteration # 7 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.99E-09, avg # of iterations = 2.0
negative rho (up, down): 0.464E-02 0.000E+00
total cpu time spent up to now is 8.79 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev):
-24.8657 -13.0199 -8.9485 -7.0841 -1.4732 1.6177 1.9526 2.6003
highest occupied, lowest unoccupied level (ev): -7.0841 -1.4732
! total energy = -43.99780674 Ry
Harris-Foulkes estimate = -43.99780674 Ry
estimated scf accuracy < 1.5E-10 Ry
total all-electron energy = -152.758553 Ry
The total energy is the sum of the following terms:
one-electron contribution = -81.43491083 Ry
hartree contribution = 42.32189252 Ry
xc contribution = -8.37235240 Ry
ewald contribution = 13.41004923 Ry
one-center paw contrib. = -9.92248527 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 0.02472972
atom 2 type 2 force = -0.02999437 -0.02999437 -0.01236486
atom 3 type 2 force = 0.02999437 0.02999437 -0.01236486
Total force = 0.062485 Total SCF correction = 0.000005
number of scf cycles = 3
number of bfgs steps = 1
energy old = -43.9871079409 Ry
energy new = -43.9978067438 Ry
CASE: energy _new < energy _old
new trust radius = 0.0523890876 bohr
new conv_thr = 0.0000001000 Ry
ATOMIC_POSITIONS (bohr)
O 0.000000000 0.000000000 0.000000000 0 0 0
H 1.058361663 1.058361663 1.080317013
H -1.058361663 -1.058361663 1.080317013
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 9.25 secs
per-process dynamical memory: 26.5 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 9.61 secs
total energy = -43.99962587 Ry
Harris-Foulkes estimate = -44.00007607 Ry
estimated scf accuracy < 0.00068331 Ry
iteration # 2 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.54E-06, avg # of iterations = 2.0
negative rho (up, down): 0.495E-02 0.000E+00
total cpu time spent up to now is 9.88 secs
total energy = -43.99975580 Ry
Harris-Foulkes estimate = -44.00008791 Ry
estimated scf accuracy < 0.00067704 Ry
iteration # 3 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.46E-06, avg # of iterations = 2.0
negative rho (up, down): 0.493E-02 0.000E+00
total cpu time spent up to now is 10.16 secs
total energy = -43.99989920 Ry
Harris-Foulkes estimate = -43.99989968 Ry
estimated scf accuracy < 0.00000511 Ry
iteration # 4 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.38E-08, avg # of iterations = 3.0
negative rho (up, down): 0.494E-02 0.000E+00
total cpu time spent up to now is 10.45 secs
total energy = -43.99990146 Ry
Harris-Foulkes estimate = -43.99990150 Ry
estimated scf accuracy < 0.00000022 Ry
iteration # 5 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.80E-09, avg # of iterations = 2.0
negative rho (up, down): 0.494E-02 0.000E+00
total cpu time spent up to now is 10.70 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev):
-25.0792 -13.1665 -9.0096 -7.1299 -1.4317 1.7099 2.0115 2.6200
highest occupied, lowest unoccupied level (ev): -7.1299 -1.4317
! total energy = -43.99990150 Ry
Harris-Foulkes estimate = -43.99990149 Ry
estimated scf accuracy < 0.00000001 Ry
total all-electron energy = -152.760648 Ry
The total energy is the sum of the following terms:
one-electron contribution = -81.86642672 Ry
hartree contribution = 42.52306919 Ry
xc contribution = -8.40559139 Ry
ewald contribution = 13.66990820 Ry
one-center paw contrib. = -9.92086078 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 -0.00718494
atom 2 type 2 force = -0.00957996 -0.00957996 0.00359247
atom 3 type 2 force = 0.00957996 0.00957996 0.00359247
Total force = 0.019822 Total SCF correction = 0.000039
number of scf cycles = 4
number of bfgs steps = 2
energy old = -43.9978067438 Ry
energy new = -43.9999014977 Ry
CASE: energy _new < energy _old
new trust radius = 0.0261211662 bohr
new conv_thr = 0.0000000958 Ry
ATOMIC_POSITIONS (bohr)
O 0.000000000 0.000000000 0.000000000 0 0 0
H 1.045784051 1.045784051 1.085293458
H -1.045784051 -1.045784051 1.085293458
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 11.16 secs
per-process dynamical memory: 26.5 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 11.50 secs
total energy = -44.00021177 Ry
Harris-Foulkes estimate = -44.00024647 Ry
estimated scf accuracy < 0.00006648 Ry
iteration # 2 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.31E-07, avg # of iterations = 2.0
negative rho (up, down): 0.502E-02 0.000E+00
total cpu time spent up to now is 11.78 secs
total energy = -44.00022239 Ry
Harris-Foulkes estimate = -44.00024641 Ry
estimated scf accuracy < 0.00004684 Ry
iteration # 3 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.86E-07, avg # of iterations = 2.0
negative rho (up, down): 0.502E-02 0.000E+00
total cpu time spent up to now is 12.06 secs
total energy = -44.00023364 Ry
Harris-Foulkes estimate = -44.00023390 Ry
estimated scf accuracy < 0.00000147 Ry
iteration # 4 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.83E-08, avg # of iterations = 2.0
negative rho (up, down): 0.502E-02 0.000E+00
total cpu time spent up to now is 12.31 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev):
-25.1636 -13.1837 -9.0631 -7.1488 -1.4192 1.7389 2.0259 2.6321
highest occupied, lowest unoccupied level (ev): -7.1488 -1.4192
! total energy = -44.00023398 Ry
Harris-Foulkes estimate = -44.00023397 Ry
estimated scf accuracy < 0.00000002 Ry
total all-electron energy = -152.760980 Ry
The total energy is the sum of the following terms:
one-electron contribution = -82.01178816 Ry
hartree contribution = 42.58989033 Ry
xc contribution = -8.41676745 Ry
ewald contribution = 13.75912202 Ry
one-center paw contrib. = -9.92069072 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 -0.01652559
atom 2 type 2 force = -0.00125805 -0.00125805 0.00826279
atom 3 type 2 force = 0.00125805 0.00125805 0.00826279
Total force = 0.011953 Total SCF correction = 0.000045
number of scf cycles = 5
number of bfgs steps = 3
energy old = -43.9999014977 Ry
energy new = -44.0002339842 Ry
CASE: energy _new < energy _old
new trust radius = 0.0244927156 bohr
new conv_thr = 0.0000000332 Ry
ATOMIC_POSITIONS (bohr)
O 0.000000000 0.000000000 0.000000000 0 0 0
H 1.037745754 1.037745754 1.098359373
H -1.037745754 -1.037745754 1.098359373
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= -0.000856
negative rho (up, down): 0.504E-02 0.000E+00
total cpu time spent up to now is 12.78 secs
per-process dynamical memory: 26.5 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 13.10 secs
total energy = -44.00043433 Ry
Harris-Foulkes estimate = -44.00043039 Ry
estimated scf accuracy < 0.00001046 Ry
iteration # 2 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.31E-07, avg # of iterations = 1.0
negative rho (up, down): 0.501E-02 0.000E+00
total cpu time spent up to now is 13.36 secs
total energy = -44.00043544 Ry
Harris-Foulkes estimate = -44.00043496 Ry
estimated scf accuracy < 0.00000101 Ry
iteration # 3 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.26E-08, avg # of iterations = 2.0
negative rho (up, down): 0.501E-02 0.000E+00
total cpu time spent up to now is 13.64 secs
total energy = -44.00043555 Ry
Harris-Foulkes estimate = -44.00043560 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 4 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.64E-09, avg # of iterations = 2.0
negative rho (up, down): 0.501E-02 0.000E+00
total cpu time spent up to now is 13.90 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev):
-25.1925 -13.1412 -9.1175 -7.1564 -1.4184 1.7426 2.0218 2.6413
highest occupied, lowest unoccupied level (ev): -7.1564 -1.4184
! total energy = -44.00043558 Ry
Harris-Foulkes estimate = -44.00043559 Ry
estimated scf accuracy < 0.00000001 Ry
total all-electron energy = -152.761182 Ry
The total energy is the sum of the following terms:
one-electron contribution = -82.03394369 Ry
hartree contribution = 42.59906312 Ry
xc contribution = -8.41839802 Ry
ewald contribution = 13.77402072 Ry
one-center paw contrib. = -9.92117770 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 -0.01462177
atom 2 type 2 force = 0.00142301 0.00142301 0.00731089
atom 3 type 2 force = -0.00142301 -0.00142301 0.00731089
Total force = 0.010724 Total SCF correction = 0.000042
number of scf cycles = 6
number of bfgs steps = 4
energy old = -44.0002339842 Ry
energy new = -44.0004355771 Ry
CASE: energy _new < energy _old
new trust radius = 0.0734781468 bohr
new conv_thr = 0.0000000202 Ry
ATOMIC_POSITIONS (bohr)
O 0.000000000 0.000000000 0.000000000 0 0 0
H 1.020812100 1.020812100 1.144468176
H -1.020812100 -1.020812100 1.144468176
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= -0.000847
negative rho (up, down): 0.495E-02 0.000E+00
total cpu time spent up to now is 14.36 secs
per-process dynamical memory: 26.5 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 14.72 secs
total energy = -44.00047564 Ry
Harris-Foulkes estimate = -44.00052419 Ry
estimated scf accuracy < 0.00019847 Ry
iteration # 2 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.48E-06, avg # of iterations = 2.0
negative rho (up, down): 0.489E-02 0.000E+00
total cpu time spent up to now is 15.00 secs
total energy = -44.00050064 Ry
Harris-Foulkes estimate = -44.00057111 Ry
estimated scf accuracy < 0.00014751 Ry
iteration # 3 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.84E-06, avg # of iterations = 2.0
negative rho (up, down): 0.490E-02 0.000E+00
total cpu time spent up to now is 15.28 secs
total energy = -44.00053636 Ry
Harris-Foulkes estimate = -44.00053582 Ry
estimated scf accuracy < 0.00000621 Ry
iteration # 4 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.76E-08, avg # of iterations = 2.0
negative rho (up, down): 0.490E-02 0.000E+00
total cpu time spent up to now is 15.55 secs
total energy = -44.00053728 Ry
Harris-Foulkes estimate = -44.00053732 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 5 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.29E-09, avg # of iterations = 3.0
negative rho (up, down): 0.490E-02 0.000E+00
total cpu time spent up to now is 15.81 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev):
-25.1997 -12.9459 -9.2680 -7.1623 -1.4309 1.7218 1.9878 2.6627
highest occupied, lowest unoccupied level (ev): -7.1623 -1.4309
! total energy = -44.00053734 Ry
Harris-Foulkes estimate = -44.00053735 Ry
estimated scf accuracy < 0.00000001 Ry
total all-electron energy = -152.761284 Ry
The total energy is the sum of the following terms:
one-electron contribution = -81.93657459 Ry
hartree contribution = 42.54952570 Ry
xc contribution = -8.41037826 Ry
ewald contribution = 13.72016715 Ry
one-center paw contrib. = -9.92327735 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 0.00572569
atom 2 type 2 force = 0.00188623 0.00188623 -0.00286284
atom 3 type 2 force = -0.00188623 -0.00188623 -0.00286284
Total force = 0.005534 Total SCF correction = 0.000029
number of scf cycles = 7
number of bfgs steps = 5
energy old = -44.0004355771 Ry
energy new = -44.0005373444 Ry
CASE: energy _new < energy _old
new trust radius = 0.1616519229 bohr
new conv_thr = 0.0000000102 Ry
ATOMIC_POSITIONS (bohr)
O 0.000000000 0.000000000 0.000000000 0 0 0
H 1.064636157 1.064636157 1.048423519
H -1.064636157 -1.064636157 1.048423519
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): 0.467E-02 0.000E+00
total cpu time spent up to now is 16.28 secs
per-process dynamical memory: 26.5 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 16.67 secs
total energy = -43.99904114 Ry
Harris-Foulkes estimate = -43.99902528 Ry
estimated scf accuracy < 0.00061792 Ry
iteration # 2 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.72E-06, avg # of iterations = 2.0
negative rho (up, down): 0.491E-02 0.000E+00
total cpu time spent up to now is 16.94 secs
total energy = -43.99909304 Ry
Harris-Foulkes estimate = -43.99923384 Ry
estimated scf accuracy < 0.00030875 Ry
iteration # 3 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.86E-06, avg # of iterations = 2.0
negative rho (up, down): 0.503E-02 0.000E+00
total cpu time spent up to now is 17.22 secs
total energy = -43.99917924 Ry
Harris-Foulkes estimate = -43.99918343 Ry
estimated scf accuracy < 0.00003835 Ry
iteration # 4 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.79E-07, avg # of iterations = 2.0
negative rho (up, down): 0.503E-02 0.000E+00
total cpu time spent up to now is 17.50 secs
total energy = -43.99918465 Ry
Harris-Foulkes estimate = -43.99918474 Ry
estimated scf accuracy < 0.00000035 Ry
iteration # 5 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.34E-09, avg # of iterations = 3.0
negative rho (up, down): 0.503E-02 0.000E+00
total cpu time spent up to now is 17.79 secs
total energy = -43.99918498 Ry
Harris-Foulkes estimate = -43.99918500 Ry
estimated scf accuracy < 0.00000007 Ry
iteration # 6 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.35E-10, avg # of iterations = 2.0
negative rho (up, down): 0.503E-02 0.000E+00
total cpu time spent up to now is 18.04 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev):
-25.1091 -13.3091 -8.9247 -7.1331 -1.4185 1.7359 2.0380 2.6103
highest occupied, lowest unoccupied level (ev): -7.1331 -1.4185
! total energy = -43.99918499 Ry
Harris-Foulkes estimate = -43.99918499 Ry
estimated scf accuracy < 2.2E-09 Ry
total all-electron energy = -152.759931 Ry
The total energy is the sum of the following terms:
one-electron contribution = -81.99482121 Ry
hartree contribution = 42.58504944 Ry
xc contribution = -8.41560297 Ry
ewald contribution = 13.74539659 Ry
one-center paw contrib. = -9.91920684 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 -0.02524252
atom 2 type 2 force = -0.00604143 -0.00604143 0.01262126
atom 3 type 2 force = 0.00604143 0.00604143 0.01262126
Total force = 0.021554 Total SCF correction = 0.000016
number of scf cycles = 8
number of bfgs steps = 6
energy old = -44.0005373444 Ry
energy new = -43.9991849866 Ry
CASE: energy _new > energy _old
new trust radius = 0.0647508535 bohr
new conv_thr = 0.0000000102 Ry
ATOMIC_POSITIONS (bohr)
O 0.000000000 0.000000000 0.000000000 0 0 0
H 1.038366145 1.038366145 1.105996790
H -1.038366145 -1.038366145 1.105996790
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 18.51 secs
per-process dynamical memory: 26.5 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 18.87 secs
total energy = -44.00047806 Ry
Harris-Foulkes estimate = -44.00045848 Ry
estimated scf accuracy < 0.00020836 Ry
iteration # 2 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.60E-06, avg # of iterations = 2.0
negative rho (up, down): 0.495E-02 0.000E+00
total cpu time spent up to now is 19.14 secs
total energy = -44.00049406 Ry
Harris-Foulkes estimate = -44.00053279 Ry
estimated scf accuracy < 0.00008816 Ry
iteration # 3 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.10E-06, avg # of iterations = 2.0
negative rho (up, down): 0.497E-02 0.000E+00
total cpu time spent up to now is 19.42 secs
total energy = -44.00051924 Ry
Harris-Foulkes estimate = -44.00052207 Ry
estimated scf accuracy < 0.00001540 Ry
iteration # 4 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.92E-07, avg # of iterations = 2.0
negative rho (up, down): 0.497E-02 0.000E+00
total cpu time spent up to now is 19.70 secs
total energy = -44.00052168 Ry
Harris-Foulkes estimate = -44.00052168 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 5 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.60E-10, avg # of iterations = 3.0
negative rho (up, down): 0.497E-02 0.000E+00
total cpu time spent up to now is 20.00 secs
total energy = -44.00052173 Ry
Harris-Foulkes estimate = -44.00052174 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 6 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.54E-10, avg # of iterations = 2.0
negative rho (up, down): 0.497E-02 0.000E+00
total cpu time spent up to now is 20.25 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev):
-25.1674 -13.0985 -9.1299 -7.1515 -1.4245 1.7296 2.0124 2.6411
highest occupied, lowest unoccupied level (ev): -7.1515 -1.4245
! total energy = -44.00052174 Ry
Harris-Foulkes estimate = -44.00052174 Ry
estimated scf accuracy < 2.3E-10 Ry
total all-electron energy = -152.761268 Ry
The total energy is the sum of the following terms:
one-electron contribution = -81.96987570 Ry
hartree contribution = 42.56837007 Ry
xc contribution = -8.41332633 Ry
ewald contribution = 13.73595946 Ry
one-center paw contrib. = -9.92164924 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 -0.00765332
atom 2 type 2 force = -0.00113203 -0.00113203 0.00382666
atom 3 type 2 force = 0.00113203 0.00113203 0.00382666
Total force = 0.005866 Total SCF correction = 0.000005
number of scf cycles = 9
number of bfgs steps = 6
energy old = -44.0005373444 Ry
energy new = -44.0005217362 Ry
CASE: energy _new > energy _old
new trust radius = 0.0322829264 bohr
new conv_thr = 0.0000000102 Ry
ATOMIC_POSITIONS (bohr)
O 0.000000000 0.000000000 0.000000000 0 0 0
H 1.029564045 1.029564045 1.125287441
H -1.029564045 -1.029564045 1.125287441
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 20.72 secs
per-process dynamical memory: 26.5 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 21.06 secs
total energy = -44.00061513 Ry
Harris-Foulkes estimate = -44.00061412 Ry
estimated scf accuracy < 0.00002496 Ry
iteration # 2 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.12E-07, avg # of iterations = 2.0
negative rho (up, down): 0.493E-02 0.000E+00
total cpu time spent up to now is 21.33 secs
total energy = -44.00061751 Ry
Harris-Foulkes estimate = -44.00062238 Ry
estimated scf accuracy < 0.00001088 Ry
iteration # 3 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.36E-07, avg # of iterations = 2.0
negative rho (up, down): 0.493E-02 0.000E+00
total cpu time spent up to now is 21.61 secs
total energy = -44.00062057 Ry
Harris-Foulkes estimate = -44.00062082 Ry
estimated scf accuracy < 0.00000161 Ry
iteration # 4 ecut= 30.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.02E-08, avg # of iterations = 2.0
negative rho (up, down): 0.493E-02 0.000E+00
total cpu time spent up to now is 21.87 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev):
-25.1840 -13.0229 -9.1988 -7.1568 -1.4272 1.7263 2.0011 2.6524
highest occupied, lowest unoccupied level (ev): -7.1568 -1.4272
! total energy = -44.00062083 Ry
Harris-Foulkes estimate = -44.00062083 Ry
estimated scf accuracy < 3.5E-09 Ry
total all-electron energy = -152.761367 Ry
The total energy is the sum of the following terms:
one-electron contribution = -81.95441116 Ry
hartree contribution = 42.55917963 Ry
xc contribution = -8.41190494 Ry
ewald contribution = 13.72897820 Ry
one-center paw contrib. = -9.92246256 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 -0.00105447
atom 2 type 2 force = 0.00041874 0.00041874 0.00052724
atom 3 type 2 force = -0.00041874 -0.00041874 0.00052724
Total force = 0.001121 Total SCF correction = 0.000022
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 = -44.0006208301 Ry
Begin final coordinates
ATOMIC_POSITIONS (bohr)
O 0.000000000 0.000000000 0.000000000 0 0 0
H 1.029564045 1.029564045 1.125287441
H -1.029564045 -1.029564045 1.125287441
End final coordinates
Writing output data file pwscf.save
init_run : 0.74s CPU 0.75s WALL ( 1 calls)
electrons : 16.23s CPU 16.57s WALL ( 10 calls)
update_pot : 1.81s CPU 1.82s WALL ( 9 calls)
forces : 1.45s CPU 1.45s WALL ( 10 calls)
Called by init_run:
wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
potinit : 0.17s CPU 0.17s WALL ( 1 calls)
Called by electrons:
c_bands : 3.64s CPU 3.67s WALL ( 56 calls)
sum_band : 1.97s CPU 1.97s WALL ( 56 calls)
v_of_rho : 5.57s CPU 5.76s WALL ( 66 calls)
newd : 1.20s CPU 1.22s WALL ( 66 calls)
mix_rho : 0.76s CPU 0.77s WALL ( 56 calls)
Called by c_bands:
init_us_2 : 0.12s CPU 0.12s WALL ( 113 calls)
regterg : 3.53s CPU 3.56s WALL ( 56 calls)
Called by *egterg:
h_psi : 3.06s CPU 3.06s WALL ( 250 calls)
s_psi : 0.03s CPU 0.03s WALL ( 250 calls)
g_psi : 0.10s CPU 0.09s WALL ( 193 calls)
rdiaghg : 0.06s CPU 0.05s WALL ( 240 calls)
Called by h_psi:
add_vuspsi : 0.03s CPU 0.03s WALL ( 250 calls)
General routines
calbec : 0.06s CPU 0.07s WALL ( 346 calls)
fft : 3.18s CPU 3.17s WALL ( 977 calls)
fftw : 3.02s CPU 3.04s WALL ( 1684 calls)
davcio : 0.00s CPU 0.01s WALL ( 56 calls)
PAW routines
PAW_pot : 3.94s CPU 3.94s WALL ( 66 calls)
PAW_ddot : 0.39s CPU 0.38s WALL ( 346 calls)
PAW_symme : 0.00s CPU 0.00s WALL ( 113 calls)
PWSCF : 21.39s CPU 22.10s WALL
This run was terminated on: 7:34:55 30Aug2010
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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