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Program PWSCF v.4.0 starts ...
Today is 28Apr2008 at 15:39:31
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
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
Found additional translation: -0.5000 -0.5000 0.0000
Found additional translation: -0.5000 0.0000 -0.5000
Found additional translation: 0.0000 -0.5000 -0.5000
bravais-lattice index = 1
lattice parameter (a_0) = 10.1800 a.u.
unit-cell volume = 1054.9778 (a.u.)^3
number of atoms/cell = 8
number of atomic types = 1
number of electrons = 32.00
number of Kohn-Sham states= 16
kinetic-energy cutoff = 8.0000 Ry
charge density cutoff = 32.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC (1100)
nstep = 100
celldm(1)= 10.180000 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 Si read from file Si.vbc.UPF
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 431 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Si 4.00 28.08600 Si( 1.00)
No symmetry!
Cartesian axes
site n. atom positions (a_0 units)
1 Si tau( 1) = ( -0.1230000 -0.1230000 -0.1230000 )
2 Si tau( 2) = ( 0.3770000 0.3770000 -0.1230000 )
3 Si tau( 3) = ( 0.3770000 -0.1230000 0.3770000 )
4 Si tau( 4) = ( -0.1230000 0.3770000 0.3770000 )
5 Si tau( 5) = ( 0.1230000 0.1230000 0.1230000 )
6 Si tau( 6) = ( 0.6230000 0.6230000 0.1230000 )
7 Si tau( 7) = ( 0.6230000 0.1230000 0.6230000 )
8 Si tau( 8) = ( 0.1230000 0.6230000 0.6230000 )
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 = 84.0013 ( 3239 G-vectors) FFT grid: ( 20, 20, 20)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.11 Mb ( 437, 16)
NL pseudopotentials 0.21 Mb ( 437, 32)
Each V/rho on FFT grid 0.12 Mb ( 8000)
Each G-vector array 0.02 Mb ( 3239)
G-vector shells 0.00 Mb ( 73)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.43 Mb ( 437, 64)
Each subspace H/S matrix 0.06 Mb ( 64, 64)
Each <psi_i|beta_j> matrix 0.01 Mb ( 32, 16)
Arrays for rho mixing 0.98 Mb ( 8000, 8)
Initial potential from superposition of free atoms
starting charge 31.99603, renormalised to 32.00000
Starting wfc are 32 atomic wfcs
total cpu time spent up to now is 0.04 secs
per-process dynamical memory: 3.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
total cpu time spent up to now is 0.06 secs
total energy = -62.14832068 Ry
Harris-Foulkes estimate = -62.29615145 Ry
estimated scf accuracy < 0.43519475 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.36E-03, avg # of iterations = 1.0
total cpu time spent up to now is 0.09 secs
total energy = -62.17410687 Ry
Harris-Foulkes estimate = -62.17581399 Ry
estimated scf accuracy < 0.01653717 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.17E-05, avg # of iterations = 2.0
total cpu time spent up to now is 0.12 secs
total energy = -62.17575000 Ry
Harris-Foulkes estimate = -62.17579144 Ry
estimated scf accuracy < 0.00037432 Ry
iteration # 4 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.17E-06, avg # of iterations = 2.0
total cpu time spent up to now is 0.14 secs
total energy = -62.17578522 Ry
Harris-Foulkes estimate = -62.17578844 Ry
estimated scf accuracy < 0.00000826 Ry
iteration # 5 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.58E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.17 secs
total energy = -62.17578714 Ry
Harris-Foulkes estimate = -62.17578728 Ry
estimated scf accuracy < 0.00000033 Ry
iteration # 6 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.02E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.20 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2234 -1.0940 -1.0940 -1.0940 -0.9566 -0.9566 -0.9566 3.5686
3.5686 3.5686 3.6377 3.6377 3.6377 6.4885 6.8187 6.8187
! total energy = -62.17578719 Ry
Harris-Foulkes estimate = -62.17578719 Ry
estimated scf accuracy < 9.0E-09 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.01508585 -0.01508585 -0.01508585
atom 2 type 1 force = -0.01508585 -0.01508585 -0.01508585
atom 3 type 1 force = -0.01508585 -0.01508585 -0.01508585
atom 4 type 1 force = -0.01508585 -0.01508585 -0.01508585
atom 5 type 1 force = 0.01508585 0.01508585 0.01508585
atom 6 type 1 force = 0.01508585 0.01508585 0.01508585
atom 7 type 1 force = 0.01508585 0.01508585 0.01508585
atom 8 type 1 force = 0.01508585 0.01508585 0.01508585
Total force = 0.073905 Total SCF correction = 0.000053
Molecular Dynamics Calculation
mass Si = 28.09
Time step = 20.00 a.u., 0.9676 femto-seconds
Entering Dynamics: iteration = 1
time = 0.0010 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123023156 -0.123023156 -0.123023156
Si 0.376976844 0.376976844 -0.123023156
Si 0.376976844 -0.123023156 0.376976844
Si -0.123023156 0.376976844 0.376976844
Si 0.123023156 0.123023156 0.123023156
Si 0.623023156 0.623023156 0.123023156
Si 0.623023156 0.123023156 0.623023156
Si 0.123023156 0.623023156 0.623023156
kinetic energy (Ekin) = 0.00000000 Ry
temperature = 0.00000000 K
Ekin + Etot (const) = -62.17578719 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 0.22 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.07E-10, avg # of iterations = 4.0
total cpu time spent up to now is 0.28 secs
total energy = -62.17587202 Ry
Harris-Foulkes estimate = -62.17587202 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.75E-11, avg # of iterations = 1.0
total cpu time spent up to now is 0.30 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2233 -1.0932 -1.0932 -1.0932 -0.9574 -0.9574 -0.9574 3.5688
3.5688 3.5688 3.6372 3.6372 3.6372 6.4909 6.8174 6.8174
! total energy = -62.17587202 Ry
Harris-Foulkes estimate = -62.17587202 Ry
estimated scf accuracy < 1.6E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.01490278 -0.01490278 -0.01490278
atom 2 type 1 force = -0.01490278 -0.01490278 -0.01490278
atom 3 type 1 force = -0.01490278 -0.01490278 -0.01490278
atom 4 type 1 force = -0.01490278 -0.01490278 -0.01490278
atom 5 type 1 force = 0.01490278 0.01490278 0.01490278
atom 6 type 1 force = 0.01490278 0.01490278 0.01490278
atom 7 type 1 force = 0.01490278 0.01490278 0.01490278
atom 8 type 1 force = 0.01490278 0.01490278 0.01490278
Total force = 0.073008 Total SCF correction = 0.000005
Entering Dynamics: iteration = 2
time = 0.0019 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123069187 -0.123069187 -0.123069187
Si 0.376930813 0.376930813 -0.123069187
Si 0.376930813 -0.123069187 0.376930813
Si -0.123069187 0.376930813 0.376930813
Si 0.123069187 0.123069187 0.123069187
Si 0.623069187 0.623069187 0.123069187
Si 0.623069187 0.123069187 0.623069187
Si 0.123069187 0.623069187 0.623069187
kinetic energy (Ekin) = 0.00009524 Ry
temperature = 1.43212453 K
Ekin + Etot (const) = -62.17577678 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
first order wave-functions extrapolation
first order charge density extrapolation
total cpu time spent up to now is 0.33 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.62E-11, avg # of iterations = 4.0
total cpu time spent up to now is 0.40 secs
total energy = -62.17603760 Ry
Harris-Foulkes estimate = -62.17603760 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.07E-11, avg # of iterations = 1.0
total cpu time spent up to now is 0.42 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2232 -1.0914 -1.0914 -1.0914 -0.9589 -0.9589 -0.9589 3.5696
3.5696 3.5696 3.6365 3.6365 3.6365 6.4959 6.8148 6.8148
! total energy = -62.17603760 Ry
Harris-Foulkes estimate = -62.17603760 Ry
estimated scf accuracy < 1.5E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.01454193 -0.01454193 -0.01454193
atom 2 type 1 force = -0.01454193 -0.01454193 -0.01454193
atom 3 type 1 force = -0.01454193 -0.01454193 -0.01454193
atom 4 type 1 force = -0.01454193 -0.01454193 -0.01454193
atom 5 type 1 force = 0.01454193 0.01454193 0.01454193
atom 6 type 1 force = 0.01454193 0.01454193 0.01454193
atom 7 type 1 force = 0.01454193 0.01454193 0.01454193
atom 8 type 1 force = 0.01454193 0.01454193 0.01454193
Total force = 0.071241 Total SCF correction = 0.000004
Entering Dynamics: iteration = 3
time = 0.0029 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123137539 -0.123137539 -0.123137539
Si 0.376862461 0.376862461 -0.123137539
Si 0.376862461 -0.123137539 0.376862461
Si -0.123137539 0.376862461 0.376862461
Si 0.123137539 0.123137539 0.123137539
Si 0.623137539 0.623137539 0.123137539
Si 0.623137539 0.123137539 0.623137539
Si 0.123137539 0.623137539 0.623137539
kinetic energy (Ekin) = 0.00026031 Ry
temperature = 3.91431284 K
Ekin + Etot (const) = -62.17577729 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 0.46 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.50E-14, avg # of iterations = 4.0
total cpu time spent up to now is 0.52 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2231 -1.0888 -1.0888 -1.0888 -0.9612 -0.9612 -0.9612 3.5706
3.5706 3.5706 3.6353 3.6353 3.6353 6.5033 6.8110 6.8110
! total energy = -62.17627598 Ry
Harris-Foulkes estimate = -62.17627598 Ry
estimated scf accuracy < 3.4E-10 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.01400680 -0.01400680 -0.01400680
atom 2 type 1 force = -0.01400680 -0.01400680 -0.01400680
atom 3 type 1 force = -0.01400680 -0.01400680 -0.01400680
atom 4 type 1 force = -0.01400680 -0.01400680 -0.01400680
atom 5 type 1 force = 0.01400680 0.01400680 0.01400680
atom 6 type 1 force = 0.01400680 0.01400680 0.01400680
atom 7 type 1 force = 0.01400680 0.01400680 0.01400680
atom 8 type 1 force = 0.01400680 0.01400680 0.01400680
Total force = 0.068619 Total SCF correction = 0.000008
Entering Dynamics: iteration = 4
time = 0.0039 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123227390 -0.123227390 -0.123227390
Si 0.376772610 0.376772610 -0.123227390
Si 0.376772610 -0.123227390 0.376772610
Si -0.123227390 0.376772610 0.376772610
Si 0.123227390 0.123227390 0.123227390
Si 0.623227390 0.623227390 0.123227390
Si 0.623227390 0.123227390 0.623227390
Si 0.123227390 0.623227390 0.623227390
kinetic energy (Ekin) = 0.00049798 Ry
temperature = 7.48800668 K
Ekin + Etot (const) = -62.17577801 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 0.55 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.68E-13, avg # of iterations = 4.0
total cpu time spent up to now is 0.61 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2229 -1.0854 -1.0854 -1.0854 -0.9642 -0.9642 -0.9642 3.5720
3.5720 3.5720 3.6337 3.6337 3.6337 6.5131 6.8059 6.8059
! total energy = -62.17657576 Ry
Harris-Foulkes estimate = -62.17657576 Ry
estimated scf accuracy < 6.3E-10 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.01330527 -0.01330527 -0.01330527
atom 2 type 1 force = -0.01330527 -0.01330527 -0.01330527
atom 3 type 1 force = -0.01330527 -0.01330527 -0.01330527
atom 4 type 1 force = -0.01330527 -0.01330527 -0.01330527
atom 5 type 1 force = 0.01330527 0.01330527 0.01330527
atom 6 type 1 force = 0.01330527 0.01330527 0.01330527
atom 7 type 1 force = 0.01330527 0.01330527 0.01330527
atom 8 type 1 force = 0.01330527 0.01330527 0.01330527
Total force = 0.065182 Total SCF correction = 0.000013
Entering Dynamics: iteration = 5
time = 0.0048 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123337664 -0.123337664 -0.123337664
Si 0.376662336 0.376662336 -0.123337664
Si 0.376662336 -0.123337664 0.376662336
Si -0.123337664 0.376662336 0.376662336
Si 0.123337664 0.123337664 0.123337664
Si 0.623337664 0.623337664 0.123337664
Si 0.623337664 0.123337664 0.623337664
Si 0.123337664 0.623337664 0.623337664
kinetic energy (Ekin) = 0.00079686 Ry
temperature = 11.98232490 K
Ekin + Etot (const) = -62.17577890 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 0.65 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.04E-12, avg # of iterations = 4.0
total cpu time spent up to now is 0.71 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2227 -1.0813 -1.0813 -1.0813 -0.9678 -0.9678 -0.9678 3.5737
3.5737 3.5737 3.6318 3.6318 3.6318 6.5251 6.7998 6.7998
! total energy = -62.17692267 Ry
Harris-Foulkes estimate = -62.17692267 Ry
estimated scf accuracy < 1.5E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.01244759 -0.01244759 -0.01244759
atom 2 type 1 force = -0.01244759 -0.01244759 -0.01244759
atom 3 type 1 force = -0.01244759 -0.01244759 -0.01244759
atom 4 type 1 force = -0.01244759 -0.01244759 -0.01244759
atom 5 type 1 force = 0.01244759 0.01244759 0.01244759
atom 6 type 1 force = 0.01244759 0.01244759 0.01244759
atom 7 type 1 force = 0.01244759 0.01244759 0.01244759
atom 8 type 1 force = 0.01244759 0.01244759 0.01244759
Total force = 0.060980 Total SCF correction = 0.000024
Entering Dynamics: iteration = 6
time = 0.0058 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123467045 -0.123467045 -0.123467045
Si 0.376532955 0.376532955 -0.123467045
Si 0.376532955 -0.123467045 0.376532955
Si -0.123467045 0.376532955 0.376532955
Si 0.123467045 0.123467045 0.123467045
Si 0.623467045 0.623467045 0.123467045
Si 0.623467045 0.123467045 0.623467045
Si 0.123467045 0.623467045 0.623467045
kinetic energy (Ekin) = 0.00114275 Ry
temperature = 17.18334836 K
Ekin + Etot (const) = -62.17577993 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 0.75 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.63E-12, avg # of iterations = 4.0
total cpu time spent up to now is 0.81 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2225 -1.0764 -1.0764 -1.0764 -0.9722 -0.9722 -0.9722 3.5758
3.5758 3.5758 3.6296 3.6296 3.6296 6.5393 6.7925 6.7925
! total energy = -62.17730031 Ry
Harris-Foulkes estimate = -62.17730031 Ry
estimated scf accuracy < 3.1E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.01144688 -0.01144688 -0.01144688
atom 2 type 1 force = -0.01144688 -0.01144688 -0.01144688
atom 3 type 1 force = -0.01144688 -0.01144688 -0.01144688
atom 4 type 1 force = -0.01144688 -0.01144688 -0.01144688
atom 5 type 1 force = 0.01144688 0.01144688 0.01144688
atom 6 type 1 force = 0.01144688 0.01144688 0.01144688
atom 7 type 1 force = 0.01144688 0.01144688 0.01144688
atom 8 type 1 force = 0.01144688 0.01144688 0.01144688
Total force = 0.056078 Total SCF correction = 0.000036
Entering Dynamics: iteration = 7
time = 0.0068 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123613996 -0.123613996 -0.123613996
Si 0.376386004 0.376386004 -0.123613996
Si 0.376386004 -0.123613996 0.376386004
Si -0.123613996 0.376386004 0.376386004
Si 0.123613996 0.123613996 0.123613996
Si 0.623613996 0.623613996 0.123613996
Si 0.623613996 0.123613996 0.623613996
Si 0.123613996 0.623613996 0.623613996
kinetic energy (Ekin) = 0.00151928 Ry
temperature = 22.84525748 K
Ekin + Etot (const) = -62.17578103 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 0.85 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.13E-11, avg # of iterations = 4.0
total cpu time spent up to now is 0.91 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2222 -1.0711 -1.0711 -1.0711 -0.9770 -0.9770 -0.9770 3.5781
3.5781 3.5781 3.6270 3.6270 3.6270 6.5552 6.7844 6.7844
! total energy = -62.17769098 Ry
Harris-Foulkes estimate = -62.17769098 Ry
estimated scf accuracy < 8.1E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.01031654 -0.01031654 -0.01031654
atom 2 type 1 force = -0.01031654 -0.01031654 -0.01031654
atom 3 type 1 force = -0.01031654 -0.01031654 -0.01031654
atom 4 type 1 force = -0.01031654 -0.01031654 -0.01031654
atom 5 type 1 force = 0.01031654 0.01031654 0.01031654
atom 6 type 1 force = 0.01031654 0.01031654 0.01031654
atom 7 type 1 force = 0.01031654 0.01031654 0.01031654
atom 8 type 1 force = 0.01031654 0.01031654 0.01031654
Total force = 0.050541 Total SCF correction = 0.000059
Entering Dynamics: iteration = 8
time = 0.0077 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123776782 -0.123776782 -0.123776782
Si 0.376223218 0.376223218 -0.123776782
Si 0.376223218 -0.123776782 0.376223218
Si -0.123776782 0.376223218 0.376223218
Si 0.123776782 0.123776782 0.123776782
Si 0.623776782 0.623776782 0.123776782
Si 0.623776782 0.123776782 0.623776782
Si 0.123776782 0.623776782 0.623776782
kinetic energy (Ekin) = 0.00190881 Ry
temperature = 28.70263048 K
Ekin + Etot (const) = -62.17578216 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 0.95 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.46E-11, avg # of iterations = 3.0
total cpu time spent up to now is 1.00 secs
total energy = -62.17807653 Ry
Harris-Foulkes estimate = -62.17807654 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.27E-11, avg # of iterations = 2.0
total cpu time spent up to now is 1.03 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2220 -1.0651 -1.0651 -1.0651 -0.9825 -0.9825 -0.9825 3.5808
3.5808 3.5808 3.6241 3.6241 3.6241 6.5731 6.7752 6.7752
! total energy = -62.17807653 Ry
Harris-Foulkes estimate = -62.17807653 Ry
estimated scf accuracy < 6.9E-11 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00907315 -0.00907315 -0.00907315
atom 2 type 1 force = -0.00907315 -0.00907315 -0.00907315
atom 3 type 1 force = -0.00907315 -0.00907315 -0.00907315
atom 4 type 1 force = -0.00907315 -0.00907315 -0.00907315
atom 5 type 1 force = 0.00907315 0.00907315 0.00907315
atom 6 type 1 force = 0.00907315 0.00907315 0.00907315
atom 7 type 1 force = 0.00907315 0.00907315 0.00907315
atom 8 type 1 force = 0.00907315 0.00907315 0.00907315
Total force = 0.044449 Total SCF correction = 0.000006
Entering Dynamics: iteration = 9
time = 0.0087 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123953495 -0.123953495 -0.123953495
Si 0.376046505 0.376046505 -0.123953495
Si 0.376046505 -0.123953495 0.376046505
Si -0.123953495 0.376046505 0.376046505
Si 0.123953495 0.123953495 0.123953495
Si 0.623953495 0.623953495 0.123953495
Si 0.623953495 0.123953495 0.623953495
Si 0.123953495 0.623953495 0.623953495
kinetic energy (Ekin) = 0.00229327 Ry
temperature = 34.48360323 K
Ekin + Etot (const) = -62.17578326 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 1.06 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 4.08E-12, avg # of iterations = 3.0
total cpu time spent up to now is 1.12 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2218 -1.0588 -1.0588 -1.0588 -0.9883 -0.9883 -0.9883 3.5837
3.5837 3.5837 3.6210 3.6210 3.6210 6.5924 6.7654 6.7654
! total energy = -62.17843928 Ry
Harris-Foulkes estimate = -62.17843929 Ry
estimated scf accuracy < 2.6E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00773260 -0.00773260 -0.00773260
atom 2 type 1 force = -0.00773260 -0.00773260 -0.00773260
atom 3 type 1 force = -0.00773260 -0.00773260 -0.00773260
atom 4 type 1 force = -0.00773260 -0.00773260 -0.00773260
atom 5 type 1 force = 0.00773260 0.00773260 0.00773260
atom 6 type 1 force = 0.00773260 0.00773260 0.00773260
atom 7 type 1 force = 0.00773260 0.00773260 0.00773260
atom 8 type 1 force = 0.00773260 0.00773260 0.00773260
Total force = 0.037882 Total SCF correction = 0.000033
Entering Dynamics: iteration = 10
time = 0.0097 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.124142078 -0.124142078 -0.124142078
Si 0.375857922 0.375857922 -0.124142078
Si 0.375857922 -0.124142078 0.375857922
Si -0.124142078 0.375857922 0.375857922
Si 0.124142078 0.124142078 0.124142078
Si 0.624142078 0.624142078 0.124142078
Si 0.624142078 0.124142078 0.624142078
Si 0.124142078 0.624142078 0.624142078
kinetic energy (Ekin) = 0.00265500 Ry
temperature = 39.92296100 K
Ekin + Etot (const) = -62.17578428 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 1.15 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.47E-12, avg # of iterations = 3.0
total cpu time spent up to now is 1.20 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2216 -1.0520 -1.0520 -1.0520 -0.9946 -0.9946 -0.9946 3.5869
3.5869 3.5869 3.6176 3.6176 3.6176 6.6132 6.7549 6.7549
! total energy = -62.17876283 Ry
Harris-Foulkes estimate = -62.17876283 Ry
estimated scf accuracy < 2.3E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00631338 -0.00631338 -0.00631338
atom 2 type 1 force = -0.00631338 -0.00631338 -0.00631338
atom 3 type 1 force = -0.00631338 -0.00631338 -0.00631338
atom 4 type 1 force = -0.00631338 -0.00631338 -0.00631338
atom 5 type 1 force = 0.00631338 0.00631338 0.00631338
atom 6 type 1 force = 0.00631338 0.00631338 0.00631338
atom 7 type 1 force = 0.00631338 0.00631338 0.00631338
atom 8 type 1 force = 0.00631338 0.00631338 0.00631338
Total force = 0.030929 Total SCF correction = 0.000031
Entering Dynamics: iteration = 11
time = 0.0106 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.124340350 -0.124340350 -0.124340350
Si 0.375659650 0.375659650 -0.124340350
Si 0.375659650 -0.124340350 0.375659650
Si -0.124340350 0.375659650 0.375659650
Si 0.124340350 0.124340350 0.124340350
Si 0.624340350 0.624340350 0.124340350
Si 0.624340350 0.124340350 0.624340350
Si 0.124340350 0.624340350 0.624340350
kinetic energy (Ekin) = 0.00297765 Ry
temperature = 44.77454755 K
Ekin + Etot (const) = -62.17578518 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 1.24 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.34E-11, avg # of iterations = 3.0
total cpu time spent up to now is 1.29 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2214 -1.0452 -1.0452 -1.0452 -1.0011 -1.0011 -1.0011 3.5903
3.5903 3.5903 3.6141 3.6141 3.6141 6.6347 6.7440 6.7440
! total energy = -62.17903277 Ry
Harris-Foulkes estimate = -62.17903278 Ry
estimated scf accuracy < 7.6E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00483365 -0.00483365 -0.00483365
atom 2 type 1 force = -0.00483365 -0.00483365 -0.00483365
atom 3 type 1 force = -0.00483365 -0.00483365 -0.00483365
atom 4 type 1 force = -0.00483365 -0.00483365 -0.00483365
atom 5 type 1 force = 0.00483365 0.00483365 0.00483365
atom 6 type 1 force = 0.00483365 0.00483365 0.00483365
atom 7 type 1 force = 0.00483365 0.00483365 0.00483365
atom 8 type 1 force = 0.00483365 0.00483365 0.00483365
Total force = 0.023680 Total SCF correction = 0.000057
Entering Dynamics: iteration = 12
time = 0.0116 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.124546043 -0.124546043 -0.124546043
Si 0.375453957 0.375453957 -0.124546043
Si 0.375453957 -0.124546043 0.375453957
Si -0.124546043 0.375453957 0.375453957
Si 0.124546043 0.124546043 0.124546043
Si 0.624546043 0.624546043 0.124546043
Si 0.624546043 0.124546043 0.624546043
Si 0.124546043 0.624546043 0.624546043
kinetic energy (Ekin) = 0.00324687 Ry
temperature = 48.82276365 K
Ekin + Etot (const) = -62.17578590 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 1.32 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.53E-11, avg # of iterations = 3.0
total cpu time spent up to now is 1.36 secs
total energy = -62.17923739 Ry
Harris-Foulkes estimate = -62.17923740 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.03E-11, avg # of iterations = 2.0
total cpu time spent up to now is 1.39 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2213 -1.0381 -1.0381 -1.0381 -1.0079 -1.0079 -1.0079 3.5939
3.5939 3.5939 3.6104 3.6104 3.6104 6.6575 6.7325 6.7325
! total energy = -62.17923739 Ry
Harris-Foulkes estimate = -62.17923739 Ry
estimated scf accuracy < 4.8E-11 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00331177 -0.00331177 -0.00331177
atom 2 type 1 force = -0.00331177 -0.00331177 -0.00331177
atom 3 type 1 force = -0.00331177 -0.00331177 -0.00331177
atom 4 type 1 force = -0.00331177 -0.00331177 -0.00331177
atom 5 type 1 force = 0.00331177 0.00331177 0.00331177
atom 6 type 1 force = 0.00331177 0.00331177 0.00331177
atom 7 type 1 force = 0.00331177 0.00331177 0.00331177
atom 8 type 1 force = 0.00331177 0.00331177 0.00331177
Total force = 0.016224 Total SCF correction = 0.000004
Entering Dynamics: iteration = 13
time = 0.0126 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.124756818 -0.124756818 -0.124756818
Si 0.375243182 0.375243182 -0.124756818
Si 0.375243182 -0.124756818 0.375243182
Si -0.124756818 0.375243182 0.375243182
Si 0.124756818 0.124756818 0.124756818
Si 0.624756818 0.624756818 0.124756818
Si 0.624756818 0.124756818 0.624756818
Si 0.124756818 0.624756818 0.624756818
kinetic energy (Ekin) = 0.00345096 Ry
temperature = 51.89166686 K
Ekin + Etot (const) = -62.17578643 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 1.42 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.17E-12, avg # of iterations = 3.0
total cpu time spent up to now is 1.47 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2212 -1.0310 -1.0310 -1.0310 -1.0148 -1.0148 -1.0148 3.5977
3.5977 3.5977 3.6066 3.6066 3.6066 6.6806 6.7209 6.7209
! total energy = -62.17936808 Ry
Harris-Foulkes estimate = -62.17936808 Ry
estimated scf accuracy < 2.6E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00176602 -0.00176603 -0.00176602
atom 2 type 1 force = -0.00176602 -0.00176602 -0.00176602
atom 3 type 1 force = -0.00176602 -0.00176603 -0.00176602
atom 4 type 1 force = -0.00176602 -0.00176602 -0.00176602
atom 5 type 1 force = 0.00176602 0.00176603 0.00176602
atom 6 type 1 force = 0.00176603 0.00176602 0.00176602
atom 7 type 1 force = 0.00176602 0.00176603 0.00176602
atom 8 type 1 force = 0.00176602 0.00176602 0.00176602
Total force = 0.008652 Total SCF correction = 0.000033
Entering Dynamics: iteration = 14
time = 0.0135 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.124970305 -0.124970305 -0.124970305
Si 0.375029695 0.375029695 -0.124970305
Si 0.375029695 -0.124970305 0.375029695
Si -0.124970305 0.375029695 0.375029695
Si 0.124970305 0.124970305 0.124970305
Si 0.624970305 0.624970305 0.124970305
Si 0.624970305 0.124970305 0.624970305
Si 0.124970305 0.624970305 0.624970305
kinetic energy (Ekin) = 0.00358133 Ry
temperature = 53.85212793 K
Ekin + Etot (const) = -62.17578674 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 1.50 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.24E-12, avg # of iterations = 3.0
total cpu time spent up to now is 1.55 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2212 -1.0238 -1.0238 -1.0238 -1.0219 -1.0219 -1.0219 3.6016
3.6016 3.6016 3.6026 3.6026 3.6026 6.7042 6.7090 6.7090
! total energy = -62.17941967 Ry
Harris-Foulkes estimate = -62.17941967 Ry
estimated scf accuracy < 2.1E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00021456 -0.00021451 -0.00021455
atom 2 type 1 force = -0.00021453 -0.00021458 -0.00021454
atom 3 type 1 force = -0.00021454 -0.00021452 -0.00021456
atom 4 type 1 force = -0.00021455 -0.00021457 -0.00021454
atom 5 type 1 force = 0.00021456 0.00021451 0.00021455
atom 6 type 1 force = 0.00021453 0.00021458 0.00021454
atom 7 type 1 force = 0.00021454 0.00021451 0.00021455
atom 8 type 1 force = 0.00021455 0.00021458 0.00021454
Total force = 0.001051 Total SCF correction = 0.000029
Entering Dynamics: iteration = 15
time = 0.0145 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.125184120 -0.125184120 -0.125184120
Si 0.374815880 0.374815880 -0.125184120
Si 0.374815880 -0.125184120 0.374815880
Si -0.125184120 0.374815880 0.374815880
Si 0.125184120 0.125184120 0.125184120
Si 0.625184120 0.625184120 0.125184120
Si 0.625184120 0.125184120 0.625184120
Si 0.125184120 0.625184120 0.625184120
kinetic energy (Ekin) = 0.00363284 Ry
temperature = 54.62665078 K
Ekin + Etot (const) = -62.17578683 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 1.58 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.66E-11, avg # of iterations = 3.0
total cpu time spent up to now is 1.64 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2212 -1.0289 -1.0289 -1.0289 -1.0169 -1.0169 -1.0169 3.5987
3.5987 3.5987 3.6055 3.6055 3.6055 6.6974 6.6974 6.7276
! total energy = -62.17939061 Ry
Harris-Foulkes estimate = -62.17939061 Ry
estimated scf accuracy < 6.8E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00132502 0.00132481 0.00132496
atom 2 type 1 force = 0.00132496 0.00132516 0.00132498
atom 3 type 1 force = 0.00132493 0.00132480 0.00132499
atom 4 type 1 force = 0.00132505 0.00132517 0.00132503
atom 5 type 1 force = -0.00132502 -0.00132480 -0.00132498
atom 6 type 1 force = -0.00132496 -0.00132517 -0.00132500
atom 7 type 1 force = -0.00132494 -0.00132479 -0.00132498
atom 8 type 1 force = -0.00132505 -0.00132519 -0.00132501
Total force = 0.006491 Total SCF correction = 0.000054
Entering Dynamics: iteration = 16
time = 0.0155 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.125395902 -0.125395902 -0.125395902
Si 0.374604098 0.374604098 -0.125395902
Si 0.374604098 -0.125395902 0.374604098
Si -0.125395902 0.374604098 0.374604098
Si 0.125395902 0.125395902 0.125395902
Si 0.625395902 0.625395902 0.125395902
Si 0.625395902 0.125395902 0.625395902
Si 0.125395902 0.625395902 0.625395902
kinetic energy (Ekin) = 0.00360392 Ry
temperature = 54.19171876 K
Ekin + Etot (const) = -62.17578669 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 1.67 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.57E-11, avg # of iterations = 3.0
total cpu time spent up to now is 1.72 secs
total energy = -62.17928290 Ry
Harris-Foulkes estimate = -62.17928291 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.47E-11, avg # of iterations = 2.0
total cpu time spent up to now is 1.75 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2213 -1.0359 -1.0358 -1.0358 -1.0101 -1.0101 -1.0101 3.5948
3.5948 3.5948 3.6095 3.6095 3.6095 6.6857 6.6857 6.7511
! total energy = -62.17928290 Ry
Harris-Foulkes estimate = -62.17928290 Ry
estimated scf accuracy < 2.1E-10 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00283594 0.00283608 0.00283604
atom 2 type 1 force = 0.00283597 0.00283565 0.00283590
atom 3 type 1 force = 0.00283610 0.00283611 0.00283598
atom 4 type 1 force = 0.00283573 0.00283548 0.00283584
atom 5 type 1 force = -0.00283594 -0.00283609 -0.00283606
atom 6 type 1 force = -0.00283598 -0.00283564 -0.00283591
atom 7 type 1 force = -0.00283609 -0.00283609 -0.00283597
atom 8 type 1 force = -0.00283572 -0.00283550 -0.00283582
Total force = 0.013893 Total SCF correction = 0.000018
Entering Dynamics: iteration = 17
time = 0.0164 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.125603331 -0.125603331 -0.125603331
Si 0.374396669 0.374396669 -0.125603331
Si 0.374396669 -0.125603331 0.374396669
Si -0.125603331 0.374396669 0.374396669
Si 0.125603331 0.125603331 0.125603331
Si 0.625603331 0.625603331 0.125603331
Si 0.625603331 0.125603331 0.625603331
Si 0.125603331 0.625603331 0.625603331
kinetic energy (Ekin) = 0.00349657 Ry
temperature = 52.57746607 K
Ekin + Etot (const) = -62.17578634 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 1.78 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.62E-12, avg # of iterations = 4.0
total cpu time spent up to now is 1.84 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2214 -1.0426 -1.0426 -1.0426 -1.0036 -1.0036 -1.0035 3.5909
3.5909 3.5909 3.6134 3.6135 3.6135 6.6743 6.6743 6.7740
! total energy = -62.17910196 Ry
Harris-Foulkes estimate = -62.17910196 Ry
estimated scf accuracy < 4.2E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00430181 0.00430638 0.00430284
atom 2 type 1 force = 0.00430373 0.00429925 0.00430316
atom 3 type 1 force = 0.00430298 0.00430632 0.00430184
atom 4 type 1 force = 0.00430263 0.00429922 0.00430326
atom 5 type 1 force = -0.00430187 -0.00430661 -0.00430245
atom 6 type 1 force = -0.00430364 -0.00429902 -0.00430298
atom 7 type 1 force = -0.00430288 -0.00430682 -0.00430223
atom 8 type 1 force = -0.00430277 -0.00429873 -0.00430345
Total force = 0.021079 Total SCF correction = 0.000071
Entering Dynamics: iteration = 18
time = 0.0174 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.125804157 -0.125804150 -0.125804155
Si 0.374195846 0.374195839 -0.125804155
Si 0.374195845 -0.125804150 0.374195843
Si -0.125804156 0.374195839 0.374195845
Si 0.125804157 0.125804150 0.125804155
Si 0.625804154 0.625804161 0.125804155
Si 0.625804155 0.125804149 0.625804156
Si 0.125804156 0.625804162 0.625804154
kinetic energy (Ekin) = 0.00331617 Ry
temperature = 49.86481131 K
Ekin + Etot (const) = -62.17578579 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 1.87 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.15E-10, avg # of iterations = 5.0
total cpu time spent up to now is 1.93 secs
total energy = -62.17885622 Ry
Harris-Foulkes estimate = -62.17885628 Ry
estimated scf accuracy < 0.00000009 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.68E-10, avg # of iterations = 4.0
total cpu time spent up to now is 1.96 secs
total energy = -62.17885622 Ry
Harris-Foulkes estimate = -62.17885632 Ry
estimated scf accuracy < 0.00000026 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.68E-10, avg # of iterations = 3.0
total cpu time spent up to now is 2.00 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2215 -1.0492 -1.0492 -1.0492 -0.9973 -0.9973 -0.9973 3.5871
3.5871 3.5871 3.6174 3.6174 3.6174 6.6633 6.6633 6.7963
! total energy = -62.17885626 Ry
Harris-Foulkes estimate = -62.17885626 Ry
estimated scf accuracy < 3.1E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00570919 0.00571012 0.00571094
atom 2 type 1 force = 0.00571111 0.00570948 0.00571141
atom 3 type 1 force = 0.00571075 0.00571109 0.00570917
atom 4 type 1 force = 0.00570996 0.00571009 0.00570942
atom 5 type 1 force = -0.00571025 -0.00570935 -0.00571006
atom 6 type 1 force = -0.00571151 -0.00571169 -0.00570935
atom 7 type 1 force = -0.00571006 -0.00570873 -0.00571073
atom 8 type 1 force = -0.00570920 -0.00571100 -0.00571079
Total force = 0.027974 Total SCF correction = 0.000016
Entering Dynamics: iteration = 19
time = 0.0184 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.125996219 -0.125996204 -0.125996213
Si 0.374003790 0.374003773 -0.125996212
Si 0.374003787 -0.125996203 0.374003781
Si -0.125996216 0.374003773 0.374003785
Si 0.125996217 0.125996205 0.125996216
Si 0.625996210 0.625996224 0.125996216
Si 0.625996214 0.125996205 0.625996216
Si 0.125996217 0.625996227 0.625996212
kinetic energy (Ekin) = 0.00307118 Ry
temperature = 46.18098884 K
Ekin + Etot (const) = -62.17578508 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 2.03 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.42E-11, avg # of iterations = 5.0
total cpu time spent up to now is 2.09 secs
total energy = -62.17855694 Ry
Harris-Foulkes estimate = -62.17855696 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.64E-11, avg # of iterations = 4.0
total cpu time spent up to now is 2.12 secs
total energy = -62.17855694 Ry
Harris-Foulkes estimate = -62.17855697 Ry
estimated scf accuracy < 0.00000008 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.64E-11, avg # of iterations = 3.0
total cpu time spent up to now is 2.15 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2217 -1.0555 -1.0555 -1.0554 -0.9915 -0.9914 -0.9914 3.5835
3.5835 3.5835 3.6212 3.6212 3.6212 6.6528 6.6528 6.8175
! total energy = -62.17855696 Ry
Harris-Foulkes estimate = -62.17855696 Ry
estimated scf accuracy < 1.1E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00704532 0.00704339 0.00704616
atom 2 type 1 force = 0.00704442 0.00704636 0.00704563
atom 3 type 1 force = 0.00704568 0.00704373 0.00704454
atom 4 type 1 force = 0.00704454 0.00704665 0.00704365
atom 5 type 1 force = -0.00704518 -0.00704712 -0.00704433
atom 6 type 1 force = -0.00704545 -0.00704357 -0.00704436
atom 7 type 1 force = -0.00704458 -0.00704641 -0.00704532
atom 8 type 1 force = -0.00704475 -0.00704305 -0.00704597
Total force = 0.034513 Total SCF correction = 0.000013
Entering Dynamics: iteration = 20
time = 0.0194 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126177468 -0.126177447 -0.126177456
Si 0.373822546 0.373822522 -0.126177454
Si 0.373822544 -0.126177444 0.373822531
Si -0.126177463 0.373822524 0.373822537
Si 0.126177464 0.126177443 0.126177463
Si 0.626177452 0.626177476 0.126177463
Si 0.626177461 0.126177445 0.626177461
Si 0.126177465 0.626177481 0.626177455
kinetic energy (Ekin) = 0.00277271 Ry
temperature = 41.69300325 K
Ekin + Etot (const) = -62.17578424 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 2.19 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.45E-13, avg # of iterations = 6.0
total cpu time spent up to now is 2.26 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2219 -1.0613 -1.0613 -1.0613 -0.9860 -0.9860 -0.9860 3.5801
3.5801 3.5801 3.6248 3.6248 3.6248 6.6429 6.6429 6.8376
! total energy = -62.17821729 Ry
Harris-Foulkes estimate = -62.17821729 Ry
estimated scf accuracy < 4.4E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00829259 0.00829434 0.00829222
atom 2 type 1 force = 0.00829672 0.00829460 0.00829459
atom 3 type 1 force = 0.00829365 0.00829463 0.00829410
atom 4 type 1 force = 0.00829513 0.00829451 0.00829714
atom 5 type 1 force = -0.00829324 -0.00828612 -0.00829569
atom 6 type 1 force = -0.00829507 -0.00830250 -0.00829591
atom 7 type 1 force = -0.00829553 -0.00828649 -0.00829295
atom 8 type 1 force = -0.00829426 -0.00830298 -0.00829350
Total force = 0.040635 Total SCF correction = 0.000074
Entering Dynamics: iteration = 21
time = 0.0203 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126345987 -0.126345959 -0.126345970
Si 0.373654037 0.373654004 -0.126345965
Si 0.373654030 -0.126345953 0.373654013
Si -0.126345978 0.373654006 0.373654024
Si 0.126345981 0.126345962 0.126345977
Si 0.626345961 0.626345984 0.126345977
Si 0.626345974 0.126345965 0.626345977
Si 0.126345982 0.626345991 0.626345967
kinetic energy (Ekin) = 0.00243398 Ry
temperature = 36.59950082 K
Ekin + Etot (const) = -62.17578331 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 2.29 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.28E-11, avg # of iterations = 5.0
total cpu time spent up to now is 2.34 secs
total energy = -62.17785196 Ry
Harris-Foulkes estimate = -62.17785206 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.34E-10, avg # of iterations = 5.0
total cpu time spent up to now is 2.39 secs
total energy = -62.17785197 Ry
Harris-Foulkes estimate = -62.17785212 Ry
estimated scf accuracy < 0.00000041 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.34E-10, avg # of iterations = 5.0
total cpu time spent up to now is 2.42 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2221 -1.0668 -1.0668 -1.0668 -0.9810 -0.9810 -0.9810 3.5768
3.5769 3.5769 3.6282 3.6282 3.6282 6.6338 6.6338 6.8564
! total energy = -62.17785203 Ry
Harris-Foulkes estimate = -62.17785203 Ry
estimated scf accuracy < 1.0E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00944732 0.00945009 0.00944740
atom 2 type 1 force = 0.00944824 0.00944505 0.00944971
atom 3 type 1 force = 0.00944590 0.00945044 0.00944657
atom 4 type 1 force = 0.00944820 0.00944299 0.00944600
atom 5 type 1 force = -0.00944530 -0.00944604 -0.00945142
atom 6 type 1 force = -0.00944878 -0.00944711 -0.00945092
atom 7 type 1 force = -0.00944970 -0.00944642 -0.00944365
atom 8 type 1 force = -0.00944589 -0.00944901 -0.00944368
Total force = 0.046282 Total SCF correction = 0.000036
Entering Dynamics: iteration = 22
time = 0.0213 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126500006 -0.126499965 -0.126499984
Si 0.373500030 0.373499982 -0.126499971
Si 0.373500016 -0.126499956 0.373499994
Si -0.126499991 0.373499983 0.373500010
Si 0.126500001 0.126499982 0.126499984
Si 0.626499967 0.626499991 0.126499985
Si 0.626499982 0.126499986 0.626499998
Si 0.126500000 0.626499997 0.626499984
kinetic energy (Ekin) = 0.00206971 Ry
temperature = 31.12202125 K
Ekin + Etot (const) = -62.17578232 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 2.46 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.96E-11, avg # of iterations = 6.0
total cpu time spent up to now is 2.51 secs
total energy = -62.17747680 Ry
Harris-Foulkes estimate = -62.17747685 Ry
estimated scf accuracy < 0.00000007 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.16E-10, avg # of iterations = 6.0
total cpu time spent up to now is 2.56 secs
total energy = -62.17747680 Ry
Harris-Foulkes estimate = -62.17747688 Ry
estimated scf accuracy < 0.00000023 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.16E-10, avg # of iterations = 4.0
total cpu time spent up to now is 2.59 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2224 -1.0718 -1.0718 -1.0718 -0.9766 -0.9766 -0.9765 3.5739
3.5739 3.5739 3.6314 3.6314 3.6314 6.6254 6.6254 6.8735
! total energy = -62.17747683 Ry
Harris-Foulkes estimate = -62.17747684 Ry
estimated scf accuracy < 1.8E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.01049576 0.01048503 0.01049360
atom 2 type 1 force = 0.01049090 0.01050184 0.01049420
atom 3 type 1 force = 0.01049546 0.01048830 0.01049761
atom 4 type 1 force = 0.01049293 0.01049988 0.01048971
atom 5 type 1 force = -0.01049162 -0.01050121 -0.01049254
atom 6 type 1 force = -0.01050064 -0.01048808 -0.01049703
atom 7 type 1 force = -0.01049185 -0.01049733 -0.01048963
atom 8 type 1 force = -0.01049093 -0.01048843 -0.01049593
Total force = 0.051409 Total SCF correction = 0.000042
Entering Dynamics: iteration = 23
time = 0.0223 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126637914 -0.126637877 -0.126637890
Si 0.373362127 0.373362081 -0.126637869
Si 0.373362112 -0.126637861 0.373362089
Si -0.126637897 0.373362076 0.373362098
Si 0.126637916 0.126637884 0.126637885
Si 0.626637855 0.626637900 0.126637880
Si 0.626637886 0.126637894 0.626637918
Si 0.126637915 0.626637903 0.626637890
kinetic energy (Ekin) = 0.00169551 Ry
temperature = 25.49524231 K
Ekin + Etot (const) = -62.17578132 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 2.63 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.50E-11, avg # of iterations = 7.0
total cpu time spent up to now is 2.69 secs
total energy = -62.17710753 Ry
Harris-Foulkes estimate = -62.17710759 Ry
estimated scf accuracy < 0.00000008 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.45E-10, avg # of iterations = 6.0
total cpu time spent up to now is 2.74 secs
total energy = -62.17710754 Ry
Harris-Foulkes estimate = -62.17710762 Ry
estimated scf accuracy < 0.00000022 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.45E-10, avg # of iterations = 6.0
total cpu time spent up to now is 2.78 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2226 -1.0763 -1.0763 -1.0763 -0.9726 -0.9726 -0.9726 3.5713
3.5713 3.5713 3.6342 3.6342 3.6342 6.6179 6.6179 6.8888
! total energy = -62.17710757 Ry
Harris-Foulkes estimate = -62.17710757 Ry
estimated scf accuracy < 3.8E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.01142578 0.01142597 0.01142296
atom 2 type 1 force = 0.01142504 0.01142700 0.01142386
atom 3 type 1 force = 0.01142412 0.01142359 0.01142766
atom 4 type 1 force = 0.01142401 0.01142206 0.01142472
atom 5 type 1 force = -0.01142318 -0.01142503 -0.01142567
atom 6 type 1 force = -0.01142343 -0.01142346 -0.01142540
atom 7 type 1 force = -0.01142713 -0.01142516 -0.01142368
atom 8 type 1 force = -0.01142522 -0.01142498 -0.01142444
Total force = 0.055970 Total SCF correction = 0.000016
Entering Dynamics: iteration = 24
time = 0.0232 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126758284 -0.126758251 -0.126758263
Si 0.373241760 0.373241720 -0.126758232
Si 0.373241743 -0.126758230 0.373241724
Si -0.126758268 0.373241701 0.373241721
Si 0.126758297 0.126758248 0.126758248
Si 0.626758209 0.626758274 0.126758238
Si 0.626758250 0.126758265 0.626758303
Si 0.126758292 0.626758274 0.626758261
kinetic energy (Ekin) = 0.00132722 Ry
temperature = 19.95723229 K
Ekin + Etot (const) = -62.17578035 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 2.82 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.29E-12, avg # of iterations = 6.0
total cpu time spent up to now is 2.89 secs
total energy = -62.17675968 Ry
Harris-Foulkes estimate = -62.17675970 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.30E-11, avg # of iterations = 6.0
total cpu time spent up to now is 2.93 secs
total energy = -62.17675968 Ry
Harris-Foulkes estimate = -62.17675971 Ry
estimated scf accuracy < 0.00000007 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.30E-11, avg # of iterations = 6.0
total cpu time spent up to now is 2.97 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2228 -1.0802 -1.0802 -1.0802 -0.9692 -0.9692 -0.9692 3.5689
3.5689 3.5689 3.6367 3.6367 3.6367 6.6114 6.6114 6.9022
! total energy = -62.17675969 Ry
Harris-Foulkes estimate = -62.17675969 Ry
estimated scf accuracy < 1.8E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.01223387 0.01223259 0.01223046
atom 2 type 1 force = 0.01223246 0.01223345 0.01223163
atom 3 type 1 force = 0.01223199 0.01223289 0.01223516
atom 4 type 1 force = 0.01223249 0.01223219 0.01223429
atom 5 type 1 force = -0.01223240 -0.01223269 -0.01223434
atom 6 type 1 force = -0.01223187 -0.01223310 -0.01223242
atom 7 type 1 force = -0.01223373 -0.01223186 -0.01223109
atom 8 type 1 force = -0.01223281 -0.01223350 -0.01223369
Total force = 0.059928 Total SCF correction = 0.000012
Entering Dynamics: iteration = 25
time = 0.0242 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126859876 -0.126859849 -0.126859863
Si 0.373140170 0.373140136 -0.126859820
Si 0.373140149 -0.126859823 0.373140140
Si -0.126859863 0.373140103 0.373140124
Si 0.126859902 0.126859836 0.126859833
Si 0.626859788 0.626859871 0.126859820
Si 0.626859837 0.126859861 0.626859914
Si 0.126859894 0.626859866 0.626859853
kinetic energy (Ekin) = 0.00098025 Ry
temperature = 14.73985380 K
Ekin + Etot (const) = -62.17577945 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 3.00 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.60E-12, avg # of iterations = 7.0
total cpu time spent up to now is 3.07 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2230 -1.0835 -1.0834 -1.0834 -0.9663 -0.9663 -0.9663 3.5670
3.5670 3.5670 3.6389 3.6389 3.6389 6.6059 6.6059 6.9135
! total energy = -62.17644763 Ry
Harris-Foulkes estimate = -62.17644763 Ry
estimated scf accuracy < 4.6E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.01290962 0.01291750 0.01291587
atom 2 type 1 force = 0.01291136 0.01290607 0.01291570
atom 3 type 1 force = 0.01291383 0.01291787 0.01290760
atom 4 type 1 force = 0.01291090 0.01290441 0.01290660
atom 5 type 1 force = -0.01291321 -0.01291637 -0.01291212
atom 6 type 1 force = -0.01291209 -0.01290662 -0.01291148
atom 7 type 1 force = -0.01291078 -0.01291628 -0.01291231
atom 8 type 1 force = -0.01290963 -0.01290659 -0.01290986
Total force = 0.063253 Total SCF correction = 0.000079
Entering Dynamics: iteration = 26
time = 0.0252 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126941653 -0.126941619 -0.126941637
Si 0.373058398 0.373058362 -0.126941584
Si 0.373058377 -0.126941588 0.373058368
Si -0.126941640 0.373058312 0.373058337
Si 0.126941686 0.126941599 0.126941598
Si 0.626941547 0.626941657 0.126941583
Si 0.626941605 0.126941631 0.626941705
Si 0.126941679 0.626941647 0.626941630
kinetic energy (Ekin) = 0.00066899 Ry
temperature = 10.05955277 K
Ekin + Etot (const) = -62.17577864 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 3.11 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.07E-10, avg # of iterations = 6.0
total cpu time spent up to now is 3.16 secs
total energy = -62.17618416 Ry
Harris-Foulkes estimate = -62.17618426 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.78E-10, avg # of iterations = 6.0
total cpu time spent up to now is 3.21 secs
total energy = -62.17618415 Ry
Harris-Foulkes estimate = -62.17618434 Ry
estimated scf accuracy < 0.00000055 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.78E-10, avg # of iterations = 5.0
total cpu time spent up to now is 3.24 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2231 -1.0861 -1.0861 -1.0861 -0.9640 -0.9640 -0.9640 3.5654
3.5654 3.5654 3.6406 3.6406 3.6406 6.6015 6.6015 6.9226
! total energy = -62.17618423 Ry
Harris-Foulkes estimate = -62.17618423 Ry
estimated scf accuracy < 1.4E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.01345099 0.01345615 0.01345710
atom 2 type 1 force = 0.01346014 0.01345540 0.01346058
atom 3 type 1 force = 0.01345830 0.01345602 0.01345174
atom 4 type 1 force = 0.01345302 0.01345533 0.01345285
atom 5 type 1 force = -0.01345661 -0.01345273 -0.01345369
atom 6 type 1 force = -0.01345609 -0.01346080 -0.01345541
atom 7 type 1 force = -0.01345551 -0.01345264 -0.01345903
atom 8 type 1 force = -0.01345424 -0.01345674 -0.01345415
Total force = 0.065919 Total SCF correction = 0.000036
Entering Dynamics: iteration = 27
time = 0.0261 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.127002783 -0.127002735 -0.127002756
Si 0.372997286 0.372997241 -0.127002686
Si 0.372997264 -0.127002699 0.372997244
Si -0.127002768 0.372997174 0.372997200
Si 0.127002815 0.127002712 0.127002712
Si 0.627002652 0.627002781 0.127002693
Si 0.627002720 0.127002752 0.627002837
Si 0.127002814 0.627002774 0.627002755
kinetic energy (Ekin) = 0.00040627 Ry
temperature = 6.10901298 K
Ekin + Etot (const) = -62.17577797 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 3.28 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 4.23E-11, avg # of iterations = 7.0
total cpu time spent up to now is 3.34 secs
total energy = -62.17598024 Ry
Harris-Foulkes estimate = -62.17598029 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.96E-10, avg # of iterations = 6.0
total cpu time spent up to now is 3.38 secs
total energy = -62.17598024 Ry
Harris-Foulkes estimate = -62.17598032 Ry
estimated scf accuracy < 0.00000023 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.96E-10, avg # of iterations = 4.0
total cpu time spent up to now is 3.42 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2233 -1.0881 -1.0880 -1.0880 -0.9623 -0.9623 -0.9623 3.5642
3.5642 3.5642 3.6419 3.6419 3.6419 6.5982 6.5982 6.9294
! total energy = -62.17598027 Ry
Harris-Foulkes estimate = -62.17598027 Ry
estimated scf accuracy < 1.4E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.01385767 0.01386478 0.01386252
atom 2 type 1 force = 0.01386084 0.01385462 0.01386136
atom 3 type 1 force = 0.01386375 0.01386606 0.01385852
atom 4 type 1 force = 0.01386146 0.01385879 0.01386144
atom 5 type 1 force = -0.01386381 -0.01385661 -0.01385687
atom 6 type 1 force = -0.01385881 -0.01386870 -0.01385912
atom 7 type 1 force = -0.01385986 -0.01385901 -0.01386716
atom 8 type 1 force = -0.01386124 -0.01385994 -0.01386070
Total force = 0.067905 Total SCF correction = 0.000039
Entering Dynamics: iteration = 28
time = 0.0271 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.127042642 -0.127042569 -0.127042596
Si 0.372957450 0.372957387 -0.127042511
Si 0.372957430 -0.127042526 0.372957392
Si -0.127042619 0.372957308 0.372957340
Si 0.127042664 0.127042556 0.127042557
Si 0.627042484 0.627042618 0.127042530
Si 0.627042562 0.127042600 0.627042685
Si 0.127042671 0.627042626 0.627042605
kinetic energy (Ekin) = 0.00020283 Ry
temperature = 3.04989100 K
Ekin + Etot (const) = -62.17577745 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 3.45 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.52E-11, avg # of iterations = 7.0
total cpu time spent up to now is 3.51 secs
total energy = -62.17584404 Ry
Harris-Foulkes estimate = -62.17584406 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.78E-11, avg # of iterations = 6.0
total cpu time spent up to now is 3.56 secs
total energy = -62.17584404 Ry
Harris-Foulkes estimate = -62.17584407 Ry
estimated scf accuracy < 0.00000009 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.78E-11, avg # of iterations = 5.0
total cpu time spent up to now is 3.60 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2233 -1.0893 -1.0893 -1.0893 -0.9612 -0.9612 -0.9612 3.5634
3.5634 3.5634 3.6427 3.6427 3.6428 6.5961 6.5961 6.9338
! total energy = -62.17584405 Ry
Harris-Foulkes estimate = -62.17584405 Ry
estimated scf accuracy < 1.8E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.01412510 0.01412452 0.01412353
atom 2 type 1 force = 0.01412505 0.01412412 0.01412520
atom 3 type 1 force = 0.01412390 0.01412552 0.01412514
atom 4 type 1 force = 0.01412472 0.01412421 0.01412485
atom 5 type 1 force = -0.01412500 -0.01412378 -0.01412408
atom 6 type 1 force = -0.01412468 -0.01412526 -0.01412542
atom 7 type 1 force = -0.01412481 -0.01412414 -0.01412566
atom 8 type 1 force = -0.01412428 -0.01412519 -0.01412355
Total force = 0.069196 Total SCF correction = 0.000014
Entering Dynamics: iteration = 29
time = 0.0281 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.127060820 -0.127060723 -0.127060758
Si 0.372939295 0.372939212 -0.127060656
Si 0.372939275 -0.127060671 0.372939221
Si -0.127060790 0.372939122 0.372939160
Si 0.127060832 0.127060721 0.127060722
Si 0.627060636 0.627060774 0.127060685
Si 0.627060722 0.127060768 0.627060850
Si 0.127060849 0.627060796 0.627060776
kinetic energy (Ekin) = 0.00006695 Ry
temperature = 1.00677828 K
Ekin + Etot (const) = -62.17577710 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 3.63 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.79E-12, avg # of iterations = 7.0
total cpu time spent up to now is 3.69 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2234 -1.0899 -1.0899 -1.0899 -0.9608 -0.9608 -0.9607 3.5631
3.5631 3.5631 3.6431 3.6431 3.6431 6.5951 6.5951 6.9359
! total energy = -62.17578110 Ry
Harris-Foulkes estimate = -62.17578110 Ry
estimated scf accuracy < 4.6E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.01424323 0.01425196 0.01424618
atom 2 type 1 force = 0.01424374 0.01423549 0.01424413
atom 3 type 1 force = 0.01424677 0.01425152 0.01424381
atom 4 type 1 force = 0.01424533 0.01424024 0.01424502
atom 5 type 1 force = -0.01424936 -0.01424695 -0.01424267
atom 6 type 1 force = -0.01424103 -0.01424275 -0.01423868
atom 7 type 1 force = -0.01424299 -0.01424698 -0.01424984
atom 8 type 1 force = -0.01424569 -0.01424252 -0.01424796
Total force = 0.069785 Total SCF correction = 0.000083
Entering Dynamics: iteration = 30
time = 0.0290 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.127057135 -0.127057000 -0.127057053
Si 0.372943003 0.372942888 -0.127056936
Si 0.372942989 -0.127056941 0.372942914
Si -0.127057095 0.372942795 0.372942845
Si 0.127057128 0.127057017 0.127057026
Si 0.627056929 0.627057067 0.127056985
Si 0.627057020 0.127057069 0.627057142
Si 0.127057161 0.627057105 0.627057077
kinetic energy (Ekin) = 0.00000416 Ry
temperature = 0.06259184 K
Ekin + Etot (const) = -62.17577694 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 3.73 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.72E-11, avg # of iterations = 6.0
total cpu time spent up to now is 3.78 secs
total energy = -62.17579396 Ry
Harris-Foulkes estimate = -62.17579398 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.33E-11, avg # of iterations = 6.0
total cpu time spent up to now is 3.83 secs
total energy = -62.17579396 Ry
Harris-Foulkes estimate = -62.17579399 Ry
estimated scf accuracy < 0.00000008 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.33E-11, avg # of iterations = 5.0
total cpu time spent up to now is 3.87 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2234 -1.0898 -1.0898 -1.0898 -0.9608 -0.9608 -0.9608 3.5631
3.5631 3.5631 3.6431 3.6431 3.6431 6.5953 6.5953 6.9355
! total energy = -62.17579397 Ry
Harris-Foulkes estimate = -62.17579397 Ry
estimated scf accuracy < 3.4E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.01422033 0.01421974 0.01422105
atom 2 type 1 force = 0.01422011 0.01421978 0.01422125
atom 3 type 1 force = 0.01421933 0.01422129 0.01421861
atom 4 type 1 force = 0.01422135 0.01422026 0.01422014
atom 5 type 1 force = -0.01422230 -0.01421904 -0.01422207
atom 6 type 1 force = -0.01421997 -0.01422237 -0.01421788
atom 7 type 1 force = -0.01421890 -0.01421747 -0.01421943
atom 8 type 1 force = -0.01421997 -0.01422219 -0.01422167
Total force = 0.069665 Total SCF correction = 0.000020
Entering Dynamics: iteration = 31
time = 0.0300 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.127031623 -0.127031452 -0.127031519
Si 0.372968538 0.372968390 -0.127031388
Si 0.372968528 -0.127031382 0.372968431
Si -0.127031571 0.372968294 0.372968358
Si 0.127031593 0.127031489 0.127031499
Si 0.627031395 0.627031530 0.127031461
Si 0.627031493 0.127031546 0.627031608
Si 0.127031646 0.627031584 0.627031549
kinetic energy (Ekin) = 0.00001700 Ry
temperature = 0.25558642 K
Ekin + Etot (const) = -62.17577697 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 3.90 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.69E-09, avg # of iterations = 6.0
total cpu time spent up to now is 3.96 secs
total energy = -62.17588095 Ry
Harris-Foulkes estimate = -62.17588259 Ry
estimated scf accuracy < 0.00000229 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.14E-09, avg # of iterations = 6.0
total cpu time spent up to now is 4.00 secs
total energy = -62.17588089 Ry
Harris-Foulkes estimate = -62.17588370 Ry
estimated scf accuracy < 0.00000842 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.14E-09, avg # of iterations = 6.0
total cpu time spent up to now is 4.05 secs
total energy = -62.17588212 Ry
Harris-Foulkes estimate = -62.17588213 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 4 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.59E-11, avg # of iterations = 5.0
total cpu time spent up to now is 4.08 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2233 -1.0890 -1.0890 -1.0890 -0.9616 -0.9615 -0.9615 3.5636
3.5636 3.5636 3.6425 3.6425 3.6425 6.5966 6.5967 6.9326
! total energy = -62.17588213 Ry
Harris-Foulkes estimate = -62.17588214 Ry
estimated scf accuracy < 2.8E-09 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.01405340 0.01405725 0.01405024
atom 2 type 1 force = 0.01405261 0.01404702 0.01405037
atom 3 type 1 force = 0.01404905 0.01405659 0.01405355
atom 4 type 1 force = 0.01405116 0.01404594 0.01405185
atom 5 type 1 force = -0.01405061 -0.01405372 -0.01405297
atom 6 type 1 force = -0.01405142 -0.01404986 -0.01404896
atom 7 type 1 force = -0.01405450 -0.01405245 -0.01405253
atom 8 type 1 force = -0.01404969 -0.01405077 -0.01405155
Total force = 0.068838 Total SCF correction = 0.000057
Entering Dynamics: iteration = 32
time = 0.0310 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126984540 -0.126984326 -0.126984419
Si 0.373015644 0.373015454 -0.126984273
Si 0.373015632 -0.126984246 0.373015520
Si -0.126984479 0.373015353 0.373015439
Si 0.126984492 0.126984388 0.126984402
Si 0.626984292 0.626984428 0.126984373
Si 0.626984393 0.126984453 0.626984505
Si 0.126984565 0.626984496 0.626984452
kinetic energy (Ekin) = 0.00010494 Ry
temperature = 1.57794977 K
Ekin + Etot (const) = -62.17577720 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 4.11 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.33E-10, avg # of iterations = 6.0
total cpu time spent up to now is 4.17 secs
total energy = -62.17604192 Ry
Harris-Foulkes estimate = -62.17604206 Ry
estimated scf accuracy < 0.00000019 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.00E-10, avg # of iterations = 6.0
total cpu time spent up to now is 4.21 secs
total energy = -62.17604192 Ry
Harris-Foulkes estimate = -62.17604216 Ry
estimated scf accuracy < 0.00000071 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.00E-10, avg # of iterations = 5.0
total cpu time spent up to now is 4.25 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2232 -1.0875 -1.0875 -1.0874 -0.9629 -0.9628 -0.9628 3.5645
3.5646 3.5646 3.6415 3.6415 3.6415 6.5992 6.5992 6.9274
! total energy = -62.17604202 Ry
Harris-Foulkes estimate = -62.17604202 Ry
estimated scf accuracy < 5.7E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.01373442 0.01374330 0.01373511
atom 2 type 1 force = 0.01373181 0.01372954 0.01374358
atom 3 type 1 force = 0.01373870 0.01375345 0.01373727
atom 4 type 1 force = 0.01375335 0.01373277 0.01374259
atom 5 type 1 force = -0.01374497 -0.01373254 -0.01374314
atom 6 type 1 force = -0.01373901 -0.01375508 -0.01373032
atom 7 type 1 force = -0.01374264 -0.01372156 -0.01374471
atom 8 type 1 force = -0.01373167 -0.01374990 -0.01374037
Total force = 0.067310 Total SCF correction = 0.000082
Entering Dynamics: iteration = 33
time = 0.0319 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126916376 -0.126916105 -0.126916236
Si 0.373083827 0.373083592 -0.126916062
Si 0.373083824 -0.126916001 0.373083694
Si -0.126916276 0.373083492 0.373083615
Si 0.126916293 0.126916209 0.126916211
Si 0.626916102 0.626916212 0.126916210
Si 0.626916199 0.126916299 0.626916304
Si 0.126916407 0.626916303 0.626916265
kinetic energy (Ekin) = 0.00026442 Ry
temperature = 3.97609154 K
Ekin + Etot (const) = -62.17577760 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 4.28 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.99E-10, avg # of iterations = 6.0
total cpu time spent up to now is 4.34 secs
total energy = -62.17626700 Ry
Harris-Foulkes estimate = -62.17626721 Ry
estimated scf accuracy < 0.00000030 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.50E-10, avg # of iterations = 6.0
total cpu time spent up to now is 4.39 secs
total energy = -62.17626701 Ry
Harris-Foulkes estimate = -62.17626732 Ry
estimated scf accuracy < 0.00000089 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.50E-10, avg # of iterations = 6.0
total cpu time spent up to now is 4.43 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2231 -1.0853 -1.0853 -1.0852 -0.9648 -0.9647 -0.9647 3.5659
3.5659 3.5659 3.6401 3.6401 3.6401 6.6029 6.6029 6.9198
! total energy = -62.17626714 Ry
Harris-Foulkes estimate = -62.17626715 Ry
estimated scf accuracy < 3.8E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.01328249 0.01328497 0.01328510
atom 2 type 1 force = 0.01328626 0.01328485 0.01329054
atom 3 type 1 force = 0.01329035 0.01329227 0.01328981
atom 4 type 1 force = 0.01328841 0.01328497 0.01328181
atom 5 type 1 force = -0.01328360 -0.01328779 -0.01328408
atom 6 type 1 force = -0.01329173 -0.01328418 -0.01328075
atom 7 type 1 force = -0.01329191 -0.01328540 -0.01329083
atom 8 type 1 force = -0.01328025 -0.01328970 -0.01329160
Total force = 0.065092 Total SCF correction = 0.000066
Entering Dynamics: iteration = 34
time = 0.0329 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126827823 -0.126827492 -0.126827661
Si 0.373172403 0.373172121 -0.126827452
Si 0.373172416 -0.126827352 0.373172268
Si -0.126827677 0.373172022 0.373172177
Si 0.126827704 0.126827634 0.126827628
Si 0.626827509 0.626827605 0.126827661
Si 0.626827603 0.126827752 0.626827703
Si 0.126827865 0.626827710 0.626827675
kinetic energy (Ekin) = 0.00048897 Ry
temperature = 7.35255124 K
Ekin + Etot (const) = -62.17577818 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 4.46 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.62E-10, avg # of iterations = 7.0
total cpu time spent up to now is 4.52 secs
total energy = -62.17654820 Ry
Harris-Foulkes estimate = -62.17654837 Ry
estimated scf accuracy < 0.00000024 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.66E-10, avg # of iterations = 6.0
total cpu time spent up to now is 4.57 secs
total energy = -62.17654820 Ry
Harris-Foulkes estimate = -62.17654847 Ry
estimated scf accuracy < 0.00000078 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.66E-10, avg # of iterations = 5.0
total cpu time spent up to now is 4.61 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2229 -1.0824 -1.0824 -1.0824 -0.9672 -0.9672 -0.9672 3.5676
3.5676 3.5676 3.6382 3.6382 3.6382 6.6077 6.6077 6.9099
! total energy = -62.17654831 Ry
Harris-Foulkes estimate = -62.17654832 Ry
estimated scf accuracy < 8.3E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.01269523 0.01268072 0.01269420
atom 2 type 1 force = 0.01270057 0.01270443 0.01269259
atom 3 type 1 force = 0.01270938 0.01269215 0.01270432
atom 4 type 1 force = 0.01268102 0.01271004 0.01269787
atom 5 type 1 force = -0.01268893 -0.01268926 -0.01268087
atom 6 type 1 force = -0.01270420 -0.01269351 -0.01270410
atom 7 type 1 force = -0.01269732 -0.01270338 -0.01269326
atom 8 type 1 force = -0.01269575 -0.01270119 -0.01271075
Total force = 0.062202 Total SCF correction = 0.000088
Entering Dynamics: iteration = 35
time = 0.0339 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126719784 -0.126719415 -0.126719602
Si 0.373280474 0.373280151 -0.126719358
Si 0.373280516 -0.126719221 0.373280342
Si -0.126719613 0.373280061 0.373280230
Si 0.126719638 0.126719581 0.126719582
Si 0.626719416 0.626719515 0.126719613
Si 0.626719517 0.126719706 0.626719618
Si 0.126719835 0.626719622 0.626719576
kinetic energy (Ekin) = 0.00076942 Ry
temperature = 11.56964499 K
Ekin + Etot (const) = -62.17577889 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 4.64 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.87E-10, avg # of iterations = 8.0
total cpu time spent up to now is 4.71 secs
total energy = -62.17687385 Ry
Harris-Foulkes estimate = -62.17687409 Ry
estimated scf accuracy < 0.00000036 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.11E-09, avg # of iterations = 6.0
total cpu time spent up to now is 4.75 secs
total energy = -62.17687385 Ry
Harris-Foulkes estimate = -62.17687423 Ry
estimated scf accuracy < 0.00000107 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.11E-09, avg # of iterations = 5.0
total cpu time spent up to now is 4.78 secs
total energy = -62.17687401 Ry
Harris-Foulkes estimate = -62.17687402 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 4 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.76E-11, avg # of iterations = 6.0
total cpu time spent up to now is 4.82 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2227 -1.0789 -1.0789 -1.0789 -0.9703 -0.9703 -0.9702 3.5697
3.5697 3.5697 3.6359 3.6359 3.6359 6.6135 6.6135 6.8979
! total energy = -62.17687402 Ry
Harris-Foulkes estimate = -62.17687402 Ry
estimated scf accuracy < 3.6E-09 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.01197357 0.01197666 0.01197144
atom 2 type 1 force = 0.01197046 0.01196855 0.01197676
atom 3 type 1 force = 0.01196919 0.01198132 0.01197318
atom 4 type 1 force = 0.01198146 0.01196838 0.01197317
atom 5 type 1 force = -0.01197603 -0.01197357 -0.01197618
atom 6 type 1 force = -0.01197179 -0.01197616 -0.01197163
atom 7 type 1 force = -0.01197380 -0.01196640 -0.01197226
atom 8 type 1 force = -0.01197305 -0.01197877 -0.01197449
Total force = 0.058659 Total SCF correction = 0.000074
Entering Dynamics: iteration = 36
time = 0.0348 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126593366 -0.126592955 -0.126593167
Si 0.373406919 0.373406552 -0.126592882
Si 0.373406988 -0.126592700 0.373406794
Si -0.126593158 0.373406471 0.373406661
Si 0.126593190 0.126593150 0.126593152
Si 0.626592946 0.626593042 0.126593188
Si 0.626593052 0.126593293 0.626593156
Si 0.126593428 0.626593147 0.626593096
kinetic energy (Ekin) = 0.00109428 Ry
temperature = 16.45449359 K
Ekin + Etot (const) = -62.17577974 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 4.85 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.40E-10, avg # of iterations = 6.0
total cpu time spent up to now is 4.91 secs
total energy = -62.17723063 Ry
Harris-Foulkes estimate = -62.17723088 Ry
estimated scf accuracy < 0.00000034 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.07E-09, avg # of iterations = 6.0
total cpu time spent up to now is 4.96 secs
total energy = -62.17723065 Ry
Harris-Foulkes estimate = -62.17723101 Ry
estimated scf accuracy < 0.00000100 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.07E-09, avg # of iterations = 5.0
total cpu time spent up to now is 5.00 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2225 -1.0749 -1.0748 -1.0748 -0.9739 -0.9739 -0.9739 3.5721
3.5721 3.5721 3.6333 3.6333 3.6333 6.6203 6.6203 6.8838
! total energy = -62.17723080 Ry
Harris-Foulkes estimate = -62.17723081 Ry
estimated scf accuracy < 2.2E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.01111934 0.01112388 0.01112196
atom 2 type 1 force = 0.01112173 0.01111683 0.01112895
atom 3 type 1 force = 0.01112757 0.01112762 0.01111842
atom 4 type 1 force = 0.01112445 0.01112407 0.01112359
atom 5 type 1 force = -0.01112639 -0.01112892 -0.01111838
atom 6 type 1 force = -0.01112788 -0.01112427 -0.01112116
atom 7 type 1 force = -0.01111980 -0.01112080 -0.01112690
atom 8 type 1 force = -0.01111903 -0.01111841 -0.01112647
Total force = 0.054492 Total SCF correction = 0.000049
Entering Dynamics: iteration = 37
time = 0.0358 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126449881 -0.126449420 -0.126449660
Si 0.373550436 0.373550016 -0.126449323
Si 0.373550541 -0.126449099 0.373550313
Si -0.126449628 0.373549955 0.373550166
Si 0.126449664 0.126449637 0.126449657
Si 0.626449397 0.626449494 0.126449693
Si 0.626449519 0.126449810 0.626449616
Si 0.126449953 0.626449606 0.626449538
kinetic energy (Ekin) = 0.00145013 Ry
temperature = 21.80543561 K
Ekin + Etot (const) = -62.17578067 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 5.03 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.23E-10, avg # of iterations = 6.0
total cpu time spent up to now is 5.09 secs
total energy = -62.17760378 Ry
Harris-Foulkes estimate = -62.17760387 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.60E-10, avg # of iterations = 5.0
total cpu time spent up to now is 5.13 secs
total energy = -62.17760379 Ry
Harris-Foulkes estimate = -62.17760391 Ry
estimated scf accuracy < 0.00000033 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.60E-10, avg # of iterations = 5.0
total cpu time spent up to now is 5.17 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2223 -1.0702 -1.0702 -1.0702 -0.9780 -0.9780 -0.9780 3.5749
3.5749 3.5749 3.6303 3.6303 3.6303 6.6281 6.6281 6.8679
! total energy = -62.17760384 Ry
Harris-Foulkes estimate = -62.17760384 Ry
estimated scf accuracy < 1.7E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.01015400 0.01014899 0.01014805
atom 2 type 1 force = 0.01015075 0.01015750 0.01015317
atom 3 type 1 force = 0.01015058 0.01014739 0.01015410
atom 4 type 1 force = 0.01015330 0.01015566 0.01015391
atom 5 type 1 force = -0.01015500 -0.01015424 -0.01015211
atom 6 type 1 force = -0.01015236 -0.01015282 -0.01015186
atom 7 type 1 force = -0.01014723 -0.01015047 -0.01015079
atom 8 type 1 force = -0.01015404 -0.01015202 -0.01015447
Total force = 0.049736 Total SCF correction = 0.000043
Entering Dynamics: iteration = 38
time = 0.0368 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126290810 -0.126290307 -0.126290577
Si 0.373709533 0.373709072 -0.126290179
Si 0.373709674 -0.126289922 0.373709417
Si -0.126290513 0.373709028 0.373709256
Si 0.126290550 0.126290537 0.126290578
Si 0.626290264 0.626290362 0.126290616
Si 0.626290410 0.126290746 0.626290494
Si 0.126290893 0.626290483 0.626290394
kinetic energy (Ekin) = 0.00182218 Ry
temperature = 27.39985160 K
Ekin + Etot (const) = -62.17578166 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 5.20 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.76E-11, avg # of iterations = 6.0
total cpu time spent up to now is 5.27 secs
total energy = -62.17797741 Ry
Harris-Foulkes estimate = -62.17797747 Ry
estimated scf accuracy < 0.00000009 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.77E-10, avg # of iterations = 6.0
total cpu time spent up to now is 5.31 secs
total energy = -62.17797741 Ry
Harris-Foulkes estimate = -62.17797751 Ry
estimated scf accuracy < 0.00000027 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.77E-10, avg # of iterations = 5.0
total cpu time spent up to now is 5.35 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2221 -1.0650 -1.0650 -1.0650 -0.9827 -0.9827 -0.9827 3.5779
3.5779 3.5779 3.6271 3.6271 3.6271 6.6368 6.6368 6.8502
! total energy = -62.17797745 Ry
Harris-Foulkes estimate = -62.17797746 Ry
estimated scf accuracy < 1.1E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00906794 0.00906943 0.00906285
atom 2 type 1 force = 0.00907322 0.00907070 0.00906460
atom 3 type 1 force = 0.00906778 0.00906638 0.00907528
atom 4 type 1 force = 0.00906735 0.00906935 0.00907304
atom 5 type 1 force = -0.00906968 -0.00906626 -0.00907062
atom 6 type 1 force = -0.00906593 -0.00906952 -0.00906938
atom 7 type 1 force = -0.00906605 -0.00906748 -0.00906700
atom 8 type 1 force = -0.00907462 -0.00907262 -0.00906878
Total force = 0.044429 Total SCF correction = 0.000037
Entering Dynamics: iteration = 39
time = 0.0377 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126117820 -0.126117273 -0.126117582
Si 0.373882557 0.373882051 -0.126117122
Si 0.373882725 -0.126116828 0.373882452
Si -0.126117480 0.373882022 0.373882274
Si 0.126117515 0.126117521 0.126117577
Si 0.626117215 0.626117309 0.126117618
Si 0.626117385 0.126117765 0.626117455
Si 0.126117903 0.626117433 0.626117329
kinetic energy (Ekin) = 0.00219479 Ry
temperature = 33.00279449 K
Ekin + Etot (const) = -62.17578267 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 5.38 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.71E-11, avg # of iterations = 7.0
total cpu time spent up to now is 5.45 secs
total energy = -62.17833576 Ry
Harris-Foulkes estimate = -62.17833579 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.44E-10, avg # of iterations = 5.0
total cpu time spent up to now is 5.49 secs
total energy = -62.17833576 Ry
Harris-Foulkes estimate = -62.17833581 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.44E-10, avg # of iterations = 5.0
total cpu time spent up to now is 5.53 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2219 -1.0594 -1.0594 -1.0594 -0.9878 -0.9878 -0.9878 3.5812
3.5812 3.5812 3.6236 3.6236 3.6236 6.6462 6.6462 6.8310
! total energy = -62.17833578 Ry
Harris-Foulkes estimate = -62.17833578 Ry
estimated scf accuracy < 4.0E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00788232 0.00788170 0.00788230
atom 2 type 1 force = 0.00788106 0.00788030 0.00788273
atom 3 type 1 force = 0.00788152 0.00788334 0.00788162
atom 4 type 1 force = 0.00788366 0.00788320 0.00788175
atom 5 type 1 force = -0.00788303 -0.00788426 -0.00788258
atom 6 type 1 force = -0.00788039 -0.00787994 -0.00788274
atom 7 type 1 force = -0.00788254 -0.00788439 -0.00788094
atom 8 type 1 force = -0.00788262 -0.00787995 -0.00788213
Total force = 0.038614 Total SCF correction = 0.000022
Entering Dynamics: iteration = 40
time = 0.0387 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.125932731 -0.125932141 -0.125932489
Si 0.374067678 0.374067126 -0.125931965
Si 0.374067874 -0.125931634 0.374067584
Si -0.125932346 0.374067117 0.374067389
Si 0.125932380 0.125932404 0.125932477
Si 0.625932070 0.625932161 0.125932520
Si 0.625932261 0.125932681 0.625932319
Si 0.125932814 0.625932288 0.625932166
kinetic energy (Ekin) = 0.00255214 Ry
temperature = 38.37620336 K
Ekin + Etot (const) = -62.17578364 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 5.56 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.57E-11, avg # of iterations = 6.0
total cpu time spent up to now is 5.62 secs
total energy = -62.17866337 Ry
Harris-Foulkes estimate = -62.17866339 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.02E-10, avg # of iterations = 5.0
total cpu time spent up to now is 5.66 secs
total energy = -62.17866337 Ry
Harris-Foulkes estimate = -62.17866341 Ry
estimated scf accuracy < 0.00000009 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.02E-10, avg # of iterations = 5.0
total cpu time spent up to now is 5.70 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2217 -1.0534 -1.0534 -1.0534 -0.9934 -0.9934 -0.9934 3.5847
3.5847 3.5847 3.6199 3.6199 3.6199 6.6563 6.6563 6.8105
! total energy = -62.17866339 Ry
Harris-Foulkes estimate = -62.17866339 Ry
estimated scf accuracy < 2.0E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00660162 0.00660134 0.00660364
atom 2 type 1 force = 0.00660103 0.00660190 0.00660129
atom 3 type 1 force = 0.00660375 0.00660307 0.00660280
atom 4 type 1 force = 0.00660433 0.00660382 0.00660228
atom 5 type 1 force = -0.00660164 -0.00660344 -0.00660413
atom 6 type 1 force = -0.00660294 -0.00660239 -0.00660258
atom 7 type 1 force = -0.00660293 -0.00660224 -0.00660217
atom 8 type 1 force = -0.00660323 -0.00660207 -0.00660113
Total force = 0.032346 Total SCF correction = 0.000012
Entering Dynamics: iteration = 41
time = 0.0397 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.125737510 -0.125736877 -0.125737260
Si 0.374262931 0.374262334 -0.125736675
Si 0.374263159 -0.125736305 0.374262851
Si -0.125737075 0.374262347 0.374262638
Si 0.125737111 0.125737150 0.125737239
Si 0.625736790 0.625736878 0.125737287
Si 0.625737002 0.125737463 0.625737050
Si 0.125737590 0.625737009 0.625736870
kinetic energy (Ekin) = 0.00287884 Ry
temperature = 43.28873287 K
Ekin + Etot (const) = -62.17578455 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 5.73 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.14E-12, avg # of iterations = 6.0
total cpu time spent up to now is 5.79 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2215 -1.0470 -1.0470 -1.0470 -0.9994 -0.9994 -0.9993 3.5884
3.5884 3.5884 3.6161 3.6161 3.6161 6.6670 6.6670 6.7888
! total energy = -62.17894595 Ry
Harris-Foulkes estimate = -62.17894595 Ry
estimated scf accuracy < 5.5E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00524694 0.00524053 0.00524385
atom 2 type 1 force = 0.00523950 0.00524366 0.00524611
atom 3 type 1 force = 0.00523528 0.00524005 0.00524000
atom 4 type 1 force = 0.00524544 0.00524296 0.00523702
atom 5 type 1 force = -0.00524727 -0.00525017 -0.00524149
atom 6 type 1 force = -0.00523904 -0.00523719 -0.00524068
atom 7 type 1 force = -0.00523768 -0.00524591 -0.00524031
atom 8 type 1 force = -0.00524316 -0.00523391 -0.00524451
Total force = 0.025679 Total SCF correction = 0.000090
Entering Dynamics: iteration = 42
time = 0.0406 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.125534234 -0.125533568 -0.125533982
Si 0.374466227 0.374465591 -0.125533334
Si 0.374466481 -0.125532933 0.374466161
Si -0.125533752 0.374465626 0.374465926
Si 0.125533789 0.125533838 0.125533956
Si 0.625533469 0.625533556 0.125534011
Si 0.625533704 0.125534193 0.625533736
Si 0.125534317 0.625533697 0.625533524
kinetic energy (Ekin) = 0.00316060 Ry
temperature = 47.52559954 K
Ekin + Etot (const) = -62.17578535 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 5.83 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.20E-10, avg # of iterations = 5.0
total cpu time spent up to now is 5.89 secs
total energy = -62.17917079 Ry
Harris-Foulkes estimate = -62.17917091 Ry
estimated scf accuracy < 0.00000017 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.16E-10, avg # of iterations = 6.0
total cpu time spent up to now is 5.93 secs
total energy = -62.17917080 Ry
Harris-Foulkes estimate = -62.17917097 Ry
estimated scf accuracy < 0.00000045 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.16E-10, avg # of iterations = 5.0
total cpu time spent up to now is 5.97 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2214 -1.0404 -1.0404 -1.0404 -1.0057 -1.0057 -1.0057 3.5922
3.5922 3.5922 3.6121 3.6121 3.6122 6.6781 6.6781 6.7664
! total energy = -62.17917087 Ry
Harris-Foulkes estimate = -62.17917087 Ry
estimated scf accuracy < 1.7E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00381225 0.00381325 0.00381177
atom 2 type 1 force = 0.00381536 0.00381593 0.00381189
atom 3 type 1 force = 0.00381408 0.00380782 0.00381444
atom 4 type 1 force = 0.00380907 0.00381333 0.00381288
atom 5 type 1 force = -0.00381560 -0.00381474 -0.00381062
atom 6 type 1 force = -0.00381098 -0.00381496 -0.00381164
atom 7 type 1 force = -0.00381212 -0.00381131 -0.00381246
atom 8 type 1 force = -0.00381205 -0.00380932 -0.00381625
Total force = 0.018678 Total SCF correction = 0.000037
Entering Dynamics: iteration = 43
time = 0.0416 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.125325107 -0.125324406 -0.125324852
Si 0.374675379 0.374674705 -0.125324141
Si 0.374675656 -0.125323715 0.374675327
Si -0.125324583 0.374674757 0.374675067
Si 0.125324609 0.125324670 0.125324824
Si 0.625324298 0.625324379 0.125324883
Si 0.625324554 0.125325073 0.625324571
Si 0.125325193 0.625324537 0.625324321
kinetic energy (Ekin) = 0.00338487 Ry
temperature = 50.89786838 K
Ekin + Etot (const) = -62.17578601 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 6.00 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.80E-11, avg # of iterations = 5.0
total cpu time spent up to now is 6.06 secs
total energy = -62.17932781 Ry
Harris-Foulkes estimate = -62.17932788 Ry
estimated scf accuracy < 0.00000009 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.74E-10, avg # of iterations = 5.0
total cpu time spent up to now is 6.11 secs
total energy = -62.17932782 Ry
Harris-Foulkes estimate = -62.17932791 Ry
estimated scf accuracy < 0.00000024 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.74E-10, avg # of iterations = 4.0
total cpu time spent up to now is 6.14 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2213 -1.0335 -1.0335 -1.0335 -1.0124 -1.0123 -1.0123 3.5961
3.5961 3.5961 3.6081 3.6082 3.6082 6.6896 6.6896 6.7433
! total energy = -62.17932786 Ry
Harris-Foulkes estimate = -62.17932786 Ry
estimated scf accuracy < 1.0E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00232845 0.00232843 0.00232909
atom 2 type 1 force = 0.00233145 0.00232967 0.00232968
atom 3 type 1 force = 0.00232717 0.00232829 0.00232649
atom 4 type 1 force = 0.00233063 0.00233090 0.00233102
atom 5 type 1 force = -0.00233087 -0.00232900 -0.00233122
atom 6 type 1 force = -0.00233157 -0.00233167 -0.00232359
atom 7 type 1 force = -0.00233256 -0.00232789 -0.00233487
atom 8 type 1 force = -0.00232271 -0.00232873 -0.00232659
Total force = 0.011411 Total SCF correction = 0.000030
Entering Dynamics: iteration = 44
time = 0.0426 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.125112405 -0.125111671 -0.125112148
Si 0.374888109 0.374887395 -0.125111372
Si 0.374888404 -0.125110924 0.374888063
Si -0.125111836 0.374887467 0.374887785
Si 0.125111852 0.125111927 0.125112114
Si 0.625111548 0.625111623 0.125112190
Si 0.625111824 0.125112380 0.625111822
Si 0.125112504 0.625111803 0.625111546
kinetic energy (Ekin) = 0.00354137 Ry
temperature = 53.25118528 K
Ekin + Etot (const) = -62.17578649 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 6.18 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.06E-11, avg # of iterations = 6.0
total cpu time spent up to now is 6.24 secs
total energy = -62.17940940 Ry
Harris-Foulkes estimate = -62.17940942 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.97E-11, avg # of iterations = 6.0
total cpu time spent up to now is 6.29 secs
total energy = -62.17940940 Ry
Harris-Foulkes estimate = -62.17940942 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.97E-11, avg # of iterations = 5.0
total cpu time spent up to now is 6.32 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2212 -1.0265 -1.0265 -1.0265 -1.0192 -1.0192 -1.0192 3.6000
3.6000 3.6000 3.6042 3.6042 3.6042 6.7013 6.7013 6.7198
! total energy = -62.17940941 Ry
Harris-Foulkes estimate = -62.17940941 Ry
estimated scf accuracy < 4.7E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00080741 0.00080467 0.00080525
atom 2 type 1 force = 0.00080512 0.00080926 0.00080581
atom 3 type 1 force = 0.00080865 0.00080505 0.00080704
atom 4 type 1 force = 0.00080585 0.00080784 0.00080856
atom 5 type 1 force = -0.00080896 -0.00080877 -0.00080872
atom 6 type 1 force = -0.00080476 -0.00080574 -0.00080491
atom 7 type 1 force = -0.00080584 -0.00080636 -0.00080752
atom 8 type 1 force = -0.00080747 -0.00080595 -0.00080550
Total force = 0.003952 Total SCF correction = 0.000025
Entering Dynamics: iteration = 45
time = 0.0435 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.124898465 -0.124897700 -0.124898208
Si 0.375102076 0.375101327 -0.124897366
Si 0.375102393 -0.124896898 0.375102038
Si -0.124897853 0.375101416 0.375101745
Si 0.124897854 0.124897943 0.124898162
Si 0.624897562 0.624897630 0.124898260
Si 0.624897856 0.124898449 0.624897834
Si 0.124898576 0.624897832 0.624897535
kinetic energy (Ekin) = 0.00362264 Ry
temperature = 54.47326159 K
Ekin + Etot (const) = -62.17578677 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 6.36 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.42E-11, avg # of iterations = 6.0
total cpu time spent up to now is 6.42 secs
total energy = -62.17941124 Ry
Harris-Foulkes estimate = -62.17941125 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.41E-11, avg # of iterations = 5.0
total cpu time spent up to now is 6.46 secs
total energy = -62.17941124 Ry
Harris-Foulkes estimate = -62.17941126 Ry
estimated scf accuracy < 0.00000007 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.41E-11, avg # of iterations = 5.0
total cpu time spent up to now is 6.50 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2212 -1.0262 -1.0262 -1.0262 -1.0195 -1.0195 -1.0195 3.6002
3.6002 3.6002 3.6040 3.6040 3.6040 6.6962 6.7131 6.7131
! total energy = -62.17941125 Ry
Harris-Foulkes estimate = -62.17941125 Ry
estimated scf accuracy < 1.8E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00073834 -0.00074227 -0.00073839
atom 2 type 1 force = -0.00074044 -0.00073875 -0.00073951
atom 3 type 1 force = -0.00073776 -0.00073808 -0.00073844
atom 4 type 1 force = -0.00073856 -0.00073608 -0.00073924
atom 5 type 1 force = 0.00073687 0.00073612 0.00073591
atom 6 type 1 force = 0.00073859 0.00074117 0.00073843
atom 7 type 1 force = 0.00074119 0.00073937 0.00074039
atom 8 type 1 force = 0.00073844 0.00073852 0.00074083
Total force = 0.003619 Total SCF correction = 0.000011
Entering Dynamics: iteration = 46
time = 0.0445 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.124685658 -0.124684868 -0.124685401
Si 0.375314906 0.375314125 -0.124684495
Si 0.375315250 -0.124684004 0.375314879
Si -0.124685003 0.375314236 0.375314569
Si 0.124684986 0.124685089 0.124685340
Si 0.624684711 0.624684774 0.124685464
Si 0.624685027 0.124685653 0.624684981
Si 0.124685781 0.624684995 0.624684661
kinetic energy (Ekin) = 0.00362441 Ry
temperature = 54.49987089 K
Ekin + Etot (const) = -62.17578684 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 6.53 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.18E-12, avg # of iterations = 5.0
total cpu time spent up to now is 6.59 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2213 -1.0334 -1.0333 -1.0333 -1.0125 -1.0125 -1.0125 3.5964
3.5964 3.5964 3.6079 3.6079 3.6079 6.6727 6.7248 6.7248
! total energy = -62.17933255 Ry
Harris-Foulkes estimate = -62.17933255 Ry
estimated scf accuracy < 5.8E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00229046 -0.00229250 -0.00229670
atom 2 type 1 force = -0.00228904 -0.00228525 -0.00229331
atom 3 type 1 force = -0.00228936 -0.00229497 -0.00228521
atom 4 type 1 force = -0.00229188 -0.00228795 -0.00228598
atom 5 type 1 force = 0.00228245 0.00229025 0.00229394
atom 6 type 1 force = 0.00229449 0.00228771 0.00229633
atom 7 type 1 force = 0.00229695 0.00229283 0.00228599
atom 8 type 1 force = 0.00228685 0.00228988 0.00228495
Total force = 0.011220 Total SCF correction = 0.000087
Entering Dynamics: iteration = 47
time = 0.0455 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.124476366 -0.124475556 -0.124476120
Si 0.375524222 0.375523416 -0.124475145
Si 0.375524592 -0.124474633 0.375524213
Si -0.124475671 0.375523544 0.375523886
Si 0.124475621 0.124475751 0.124476039
Si 0.624475381 0.624475431 0.124476193
Si 0.624475723 0.124476376 0.624475638
Si 0.124476496 0.624475672 0.624475295
kinetic energy (Ekin) = 0.00354588 Ry
temperature = 53.31895137 K
Ekin + Etot (const) = -62.17578667 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 6.62 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.65E-10, avg # of iterations = 5.0
total cpu time spent up to now is 6.68 secs
total energy = -62.17917603 Ry
Harris-Foulkes estimate = -62.17917615 Ry
estimated scf accuracy < 0.00000017 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.16E-10, avg # of iterations = 5.0
total cpu time spent up to now is 6.73 secs
total energy = -62.17917604 Ry
Harris-Foulkes estimate = -62.17917621 Ry
estimated scf accuracy < 0.00000045 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.16E-10, avg # of iterations = 5.0
total cpu time spent up to now is 6.77 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2213 -1.0405 -1.0405 -1.0404 -1.0056 -1.0056 -1.0056 3.5927
3.5927 3.5927 3.6116 3.6117 3.6117 6.6497 6.7364 6.7364
! total energy = -62.17917611 Ry
Harris-Foulkes estimate = -62.17917611 Ry
estimated scf accuracy < 1.1E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00382883 -0.00383122 -0.00383267
atom 2 type 1 force = -0.00383087 -0.00382716 -0.00383555
atom 3 type 1 force = -0.00382832 -0.00383307 -0.00382806
atom 4 type 1 force = -0.00383116 -0.00382868 -0.00382422
atom 5 type 1 force = 0.00382729 0.00383274 0.00382831
atom 6 type 1 force = 0.00382811 0.00382663 0.00382703
atom 7 type 1 force = 0.00383409 0.00383085 0.00383314
atom 8 type 1 force = 0.00382970 0.00382991 0.00383201
Total force = 0.018763 Total SCF correction = 0.000032
Entering Dynamics: iteration = 48
time = 0.0464 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.124272952 -0.124272124 -0.124272721
Si 0.375727658 0.375726832 -0.124271682
Si 0.375728059 -0.124271145 0.375727671
Si -0.124272219 0.375726974 0.375727332
Si 0.124272132 0.124272295 0.124272615
Si 0.624271928 0.624271960 0.124272797
Si 0.624272304 0.124272980 0.624272179
Si 0.124273090 0.624272228 0.624271810
kinetic energy (Ekin) = 0.00338982 Ry
temperature = 50.97236259 K
Ekin + Etot (const) = -62.17578629 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 6.81 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.49E-11, avg # of iterations = 6.0
total cpu time spent up to now is 6.86 secs
total energy = -62.17894824 Ry
Harris-Foulkes estimate = -62.17894829 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.95E-10, avg # of iterations = 5.0
total cpu time spent up to now is 6.91 secs
total energy = -62.17894825 Ry
Harris-Foulkes estimate = -62.17894831 Ry
estimated scf accuracy < 0.00000017 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.95E-10, avg # of iterations = 5.0
total cpu time spent up to now is 6.95 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2215 -1.0475 -1.0475 -1.0475 -0.9989 -0.9989 -0.9989 3.5891
3.5891 3.5891 3.6153 3.6153 3.6153 6.6274 6.7477 6.7477
! total energy = -62.17894828 Ry
Harris-Foulkes estimate = -62.17894828 Ry
estimated scf accuracy < 3.5E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00534074 -0.00534229 -0.00534159
atom 2 type 1 force = -0.00534242 -0.00533849 -0.00534137
atom 3 type 1 force = -0.00534159 -0.00534001 -0.00533825
atom 4 type 1 force = -0.00533457 -0.00533797 -0.00533796
atom 5 type 1 force = 0.00533862 0.00533886 0.00533666
atom 6 type 1 force = 0.00533808 0.00533653 0.00533993
atom 7 type 1 force = 0.00534280 0.00534042 0.00534038
atom 8 type 1 force = 0.00533981 0.00534294 0.00534222
Total force = 0.026159 Total SCF correction = 0.000015
Entering Dynamics: iteration = 49
time = 0.0474 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.124077735 -0.124076892 -0.124077521
Si 0.375922894 0.375922054 -0.124076417
Si 0.375923326 -0.124075854 0.375922935
Si -0.124076956 0.375922212 0.375922584
Si 0.124076837 0.124077034 0.124077381
Si 0.624076668 0.624076681 0.124077596
Si 0.624077087 0.124077780 0.624076916
Si 0.124077880 0.624076985 0.624076526
kinetic energy (Ekin) = 0.00316258 Ry
temperature = 47.55535273 K
Ekin + Etot (const) = -62.17578570 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 6.98 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.16E-12, avg # of iterations = 6.0
total cpu time spent up to now is 7.04 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2217 -1.0544 -1.0544 -1.0543 -0.9924 -0.9924 -0.9924 3.5858
3.5858 3.5858 3.6188 3.6188 3.6188 6.6060 6.7585 6.7585
! total energy = -62.17865875 Ry
Harris-Foulkes estimate = -62.17865875 Ry
estimated scf accuracy < 7.2E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00680403 -0.00680085 -0.00680077
atom 2 type 1 force = -0.00679990 -0.00680186 -0.00680219
atom 3 type 1 force = -0.00679273 -0.00680082 -0.00680199
atom 4 type 1 force = -0.00680734 -0.00680037 -0.00679955
atom 5 type 1 force = 0.00680255 0.00680069 0.00679312
atom 6 type 1 force = 0.00679717 0.00680170 0.00679591
atom 7 type 1 force = 0.00679670 0.00680405 0.00680854
atom 8 type 1 force = 0.00680758 0.00679746 0.00680692
Total force = 0.033318 Total SCF correction = 0.000100
Entering Dynamics: iteration = 50
time = 0.0484 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123892962 -0.123892099 -0.123892761
Si 0.376107692 0.376106835 -0.123891594
Si 0.376108167 -0.123891002 0.376107759
Si -0.123892142 0.376107011 0.376107400
Si 0.123891983 0.123892212 0.123892575
Si 0.623891841 0.623891843 0.123892827
Si 0.623892301 0.123893025 0.623892105
Si 0.123893119 0.623892176 0.623891689
kinetic energy (Ekin) = 0.00287384 Ry
temperature = 43.21358699 K
Ekin + Etot (const) = -62.17578491 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 7.07 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.02E-10, avg # of iterations = 5.0
total cpu time spent up to now is 7.13 secs
total energy = -62.17832013 Ry
Harris-Foulkes estimate = -62.17832027 Ry
estimated scf accuracy < 0.00000019 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.03E-10, avg # of iterations = 6.0
total cpu time spent up to now is 7.18 secs
total energy = -62.17832014 Ry
Harris-Foulkes estimate = -62.17832034 Ry
estimated scf accuracy < 0.00000053 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.03E-10, avg # of iterations = 4.0
total cpu time spent up to now is 7.22 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2219 -1.0609 -1.0609 -1.0609 -0.9863 -0.9863 -0.9863 3.5827
3.5827 3.5827 3.6221 3.6221 3.6221 6.5857 6.7688 6.7688
! total energy = -62.17832022 Ry
Harris-Foulkes estimate = -62.17832023 Ry
estimated scf accuracy < 3.5E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00819674 -0.00819876 -0.00819186
atom 2 type 1 force = -0.00818860 -0.00819578 -0.00819498
atom 3 type 1 force = -0.00818925 -0.00819358 -0.00820001
atom 4 type 1 force = -0.00820959 -0.00819307 -0.00819520
atom 5 type 1 force = 0.00819069 0.00820137 0.00819239
atom 6 type 1 force = 0.00819594 0.00820443 0.00819536
atom 7 type 1 force = 0.00820030 0.00819051 0.00819902
atom 8 type 1 force = 0.00819724 0.00818488 0.00819529
Total force = 0.040150 Total SCF correction = 0.000049
Entering Dynamics: iteration = 51
time = 0.0493 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123720770 -0.123719891 -0.123720574
Si 0.376279922 0.376279036 -0.123719349
Si 0.376280438 -0.123718726 0.376279996
Si -0.123719929 0.376279234 0.376279636
Si 0.123719702 0.123719979 0.123720344
Si 0.623719594 0.623719597 0.123720638
Si 0.623720103 0.123720841 0.623719878
Si 0.123720941 0.623719930 0.623719432
kinetic energy (Ekin) = 0.00253626 Ry
temperature = 38.13738844 K
Ekin + Etot (const) = -62.17578397 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 7.25 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.41E-11, avg # of iterations = 6.0
total cpu time spent up to now is 7.31 secs
total energy = -62.17794780 Ry
Harris-Foulkes estimate = -62.17794787 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.98E-10, avg # of iterations = 5.0
total cpu time spent up to now is 7.35 secs
total energy = -62.17794781 Ry
Harris-Foulkes estimate = -62.17794791 Ry
estimated scf accuracy < 0.00000028 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.98E-10, avg # of iterations = 5.0
total cpu time spent up to now is 7.39 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2221 -1.0672 -1.0672 -1.0671 -0.9806 -0.9806 -0.9806 3.5798
3.5798 3.5799 3.6251 3.6251 3.6252 6.5669 6.7784 6.7784
! total energy = -62.17794785 Ry
Harris-Foulkes estimate = -62.17794785 Ry
estimated scf accuracy < 9.5E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00950618 -0.00950688 -0.00950503
atom 2 type 1 force = -0.00950801 -0.00950475 -0.00950381
atom 3 type 1 force = -0.00950266 -0.00950766 -0.00950634
atom 4 type 1 force = -0.00950330 -0.00950112 -0.00950568
atom 5 type 1 force = 0.00950404 0.00949975 0.00950335
atom 6 type 1 force = 0.00950479 0.00951084 0.00950395
atom 7 type 1 force = 0.00950515 0.00950521 0.00950766
atom 8 type 1 force = 0.00950617 0.00950460 0.00950590
Total force = 0.046565 Total SCF correction = 0.000030
Entering Dynamics: iteration = 52
time = 0.0503 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123563170 -0.123562275 -0.123562977
Si 0.376437557 0.376436648 -0.123561692
Si 0.376438122 -0.123561045 0.376437641
Si -0.123562303 0.376436874 0.376437282
Si 0.123562008 0.123562327 0.123562699
Si 0.623561937 0.623561951 0.123563036
Si 0.623562495 0.123563248 0.623562245
Si 0.123563353 0.623562273 0.623561766
kinetic energy (Ekin) = 0.00216493 Ry
temperature = 32.55385282 K
Ekin + Etot (const) = -62.17578292 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 7.42 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.33E-11, avg # of iterations = 6.0
total cpu time spent up to now is 7.49 secs
total energy = -62.17755853 Ry
Harris-Foulkes estimate = -62.17755856 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.01E-10, avg # of iterations = 5.0
total cpu time spent up to now is 7.53 secs
total energy = -62.17755853 Ry
Harris-Foulkes estimate = -62.17755857 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.01E-10, avg # of iterations = 4.0
total cpu time spent up to now is 7.56 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2223 -1.0729 -1.0729 -1.0729 -0.9753 -0.9753 -0.9753 3.5773
3.5773 3.5773 3.6279 3.6279 3.6279 6.5497 6.7872 6.7872
! total energy = -62.17755855 Ry
Harris-Foulkes estimate = -62.17755855 Ry
estimated scf accuracy < 2.5E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.01071377 -0.01071594 -0.01071445
atom 2 type 1 force = -0.01071463 -0.01071017 -0.01071319
atom 3 type 1 force = -0.01071361 -0.01071378 -0.01071226
atom 4 type 1 force = -0.01070763 -0.01070895 -0.01070929
atom 5 type 1 force = 0.01070967 0.01070766 0.01070860
atom 6 type 1 force = 0.01071423 0.01071472 0.01071241
atom 7 type 1 force = 0.01071394 0.01071302 0.01071411
atom 8 type 1 force = 0.01071180 0.01071344 0.01071408
Total force = 0.052479 Total SCF correction = 0.000017
Entering Dynamics: iteration = 53
time = 0.0513 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123422015 -0.123421108 -0.123421826
Si 0.376578745 0.376577821 -0.123420479
Si 0.376579362 -0.123419808 0.376578843
Si -0.123421112 0.376578076 0.376578490
Si 0.123420754 0.123421110 0.123421492
Si 0.623420726 0.623420750 0.123421877
Si 0.623421332 0.123422098 0.623421057
Si 0.123422208 0.623421061 0.623420545
kinetic energy (Ekin) = 0.00177675 Ry
temperature = 26.71682229 K
Ekin + Etot (const) = -62.17578180 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 7.59 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.44E-12, avg # of iterations = 7.0
total cpu time spent up to now is 7.66 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2226 -1.0782 -1.0781 -1.0781 -0.9707 -0.9706 -0.9706 3.5750
3.5750 3.5750 3.6304 3.6304 3.6304 6.5343 6.7951 6.7951
! total energy = -62.17717026 Ry
Harris-Foulkes estimate = -62.17717027 Ry
estimated scf accuracy < 8.0E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.01180419 -0.01180047 -0.01179685
atom 2 type 1 force = -0.01179937 -0.01180249 -0.01179741
atom 3 type 1 force = -0.01179495 -0.01179922 -0.01180387
atom 4 type 1 force = -0.01180287 -0.01179915 -0.01180367
atom 5 type 1 force = 0.01180770 0.01179840 0.01179706
atom 6 type 1 force = 0.01179136 0.01180307 0.01179936
atom 7 type 1 force = 0.01179266 0.01180086 0.01180377
atom 8 type 1 force = 0.01180966 0.01179900 0.01180161
Total force = 0.057810 Total SCF correction = 0.000105
Entering Dynamics: iteration = 54
time = 0.0522 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123298979 -0.123298053 -0.123298782
Si 0.376701823 0.376700877 -0.123297375
Si 0.376702498 -0.123296682 0.376701928
Si -0.123298038 0.376701167 0.376701580
Si 0.123297623 0.123298004 0.123298393
Si 0.623297613 0.623297667 0.123298830
Si 0.623298270 0.123299062 0.623297988
Si 0.123299190 0.623297959 0.623297439
kinetic energy (Ekin) = 0.00138960 Ry
temperature = 20.89520068 K
Ekin + Etot (const) = -62.17578066 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 7.69 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.40E-10, avg # of iterations = 5.0
total cpu time spent up to now is 7.75 secs
total energy = -62.17680097 Ry
Harris-Foulkes estimate = -62.17680113 Ry
estimated scf accuracy < 0.00000022 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.72E-10, avg # of iterations = 6.0
total cpu time spent up to now is 7.79 secs
total energy = -62.17680099 Ry
Harris-Foulkes estimate = -62.17680121 Ry
estimated scf accuracy < 0.00000059 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.72E-10, avg # of iterations = 5.0
total cpu time spent up to now is 7.83 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2228 -1.0828 -1.0827 -1.0827 -0.9666 -0.9665 -0.9665 3.5731
3.5731 3.5731 3.6325 3.6325 3.6325 6.5208 6.8020 6.8020
! total energy = -62.17680108 Ry
Harris-Foulkes estimate = -62.17680108 Ry
estimated scf accuracy < 1.3E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.01274910 -0.01275754 -0.01275202
atom 2 type 1 force = -0.01276190 -0.01275499 -0.01275870
atom 3 type 1 force = -0.01275836 -0.01275367 -0.01275112
atom 4 type 1 force = -0.01274808 -0.01275123 -0.01275529
atom 5 type 1 force = 0.01275907 0.01275344 0.01275162
atom 6 type 1 force = 0.01274769 0.01275314 0.01275046
atom 7 type 1 force = 0.01275270 0.01275717 0.01275766
atom 8 type 1 force = 0.01275797 0.01275368 0.01275739
Total force = 0.062483 Total SCF correction = 0.000039
Entering Dynamics: iteration = 55
time = 0.0532 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123195512 -0.123194581 -0.123195313
Si 0.376805311 0.376804355 -0.123193855
Si 0.376806050 -0.123193133 0.376805440
Si -0.123194532 0.376804686 0.376805091
Si 0.123194077 0.123194473 0.123194866
Si 0.623194068 0.623194159 0.123195354
Si 0.623194782 0.123195607 0.623194501
Si 0.123195755 0.623194434 0.623193915
kinetic energy (Ekin) = 0.00102150 Ry
temperature = 15.36018129 K
Ekin + Etot (const) = -62.17577958 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 7.86 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 4.95E-11, avg # of iterations = 6.0
total cpu time spent up to now is 7.92 secs
total energy = -62.17646833 Ry
Harris-Foulkes estimate = -62.17646838 Ry
estimated scf accuracy < 0.00000007 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.26E-10, avg # of iterations = 6.0
total cpu time spent up to now is 7.96 secs
total energy = -62.17646833 Ry
Harris-Foulkes estimate = -62.17646841 Ry
estimated scf accuracy < 0.00000021 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.26E-10, avg # of iterations = 5.0
total cpu time spent up to now is 7.99 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2230 -1.0867 -1.0866 -1.0866 -0.9631 -0.9631 -0.9631 3.5715
3.5715 3.5715 3.6343 3.6343 3.6343 6.5095 6.8078 6.8078
! total energy = -62.17646836 Ry
Harris-Foulkes estimate = -62.17646836 Ry
estimated scf accuracy < 9.2E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.01355655 -0.01356686 -0.01356107
atom 2 type 1 force = -0.01356375 -0.01356276 -0.01355997
atom 3 type 1 force = -0.01356550 -0.01356029 -0.01356361
atom 4 type 1 force = -0.01355567 -0.01355173 -0.01355734
atom 5 type 1 force = 0.01356085 0.01355756 0.01355784
atom 6 type 1 force = 0.01355832 0.01356125 0.01355841
atom 7 type 1 force = 0.01355674 0.01356013 0.01356195
atom 8 type 1 force = 0.01356556 0.01356271 0.01356379
Total force = 0.066432 Total SCF correction = 0.000025
Entering Dynamics: iteration = 56
time = 0.0542 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123112853 -0.123111933 -0.123112658
Si 0.376887981 0.376887015 -0.123111148
Si 0.376888780 -0.123110398 0.376888132
Si -0.123111833 0.376887403 0.376887792
Si 0.123111347 0.123111753 0.123112151
Si 0.623111334 0.623111467 0.123112689
Si 0.623112104 0.123112967 0.623111831
Si 0.123113142 0.623111726 0.623111211
kinetic energy (Ekin) = 0.00068977 Ry
temperature = 10.37199272 K
Ekin + Etot (const) = -62.17577859 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 8.03 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 4.87E-12, avg # of iterations = 8.0
total cpu time spent up to now is 8.10 secs
total energy = -62.17618787 Ry
Harris-Foulkes estimate = -62.17618788 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.88E-11, avg # of iterations = 5.0
total cpu time spent up to now is 8.14 secs
total energy = -62.17618788 Ry
Harris-Foulkes estimate = -62.17618789 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.88E-11, avg # of iterations = 5.0
total cpu time spent up to now is 8.18 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2232 -1.0898 -1.0898 -1.0898 -0.9603 -0.9603 -0.9603 3.5702
3.5702 3.5702 3.6357 3.6357 3.6357 6.5005 6.8124 6.8124
! total energy = -62.17618788 Ry
Harris-Foulkes estimate = -62.17618788 Ry
estimated scf accuracy < 4.7E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.01420521 -0.01420990 -0.01420863
atom 2 type 1 force = -0.01420877 -0.01420723 -0.01420667
atom 3 type 1 force = -0.01420763 -0.01420683 -0.01420633
atom 4 type 1 force = -0.01420597 -0.01420391 -0.01420597
atom 5 type 1 force = 0.01420559 0.01420501 0.01420608
atom 6 type 1 force = 0.01420825 0.01420655 0.01420731
atom 7 type 1 force = 0.01420786 0.01420954 0.01420798
atom 8 type 1 force = 0.01420588 0.01420677 0.01420623
Total force = 0.069599 Total SCF correction = 0.000024
Entering Dynamics: iteration = 57
time = 0.0552 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123051999 -0.123051097 -0.123051813
Si 0.376948840 0.376947868 -0.123050248
Si 0.376949702 -0.123049469 0.376949019
Si -0.123050940 0.376948318 0.376948688
Si 0.123050421 0.123050836 0.123051240
Si 0.623050409 0.623050581 0.123051832
Si 0.623051233 0.123052137 0.623050969
Si 0.123052335 0.623050826 0.623050312
kinetic energy (Ekin) = 0.00041012 Ry
temperature = 6.16699336 K
Ekin + Etot (const) = -62.17577776 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 8.21 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.41E-12, avg # of iterations = 6.0
total cpu time spent up to now is 8.28 secs
total energy = -62.17597300 Ry
Harris-Foulkes estimate = -62.17597301 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.71E-11, avg # of iterations = 6.0
total cpu time spent up to now is 8.32 secs
total energy = -62.17597300 Ry
Harris-Foulkes estimate = -62.17597302 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.71E-11, avg # of iterations = 5.0
total cpu time spent up to now is 8.36 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2233 -1.0921 -1.0921 -1.0921 -0.9583 -0.9583 -0.9583 3.5693
3.5693 3.5693 3.6368 3.6368 3.6368 6.4939 6.8158 6.8158
! total energy = -62.17597301 Ry
Harris-Foulkes estimate = -62.17597301 Ry
estimated scf accuracy < 1.9E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.01468378 -0.01468822 -0.01468687
atom 2 type 1 force = -0.01468695 -0.01468512 -0.01468472
atom 3 type 1 force = -0.01468255 -0.01468069 -0.01468463
atom 4 type 1 force = -0.01468414 -0.01468332 -0.01468229
atom 5 type 1 force = 0.01468046 0.01468182 0.01468274
atom 6 type 1 force = 0.01468452 0.01468443 0.01468545
atom 7 type 1 force = 0.01468674 0.01468464 0.01468898
atom 8 type 1 force = 0.01468571 0.01468646 0.01468134
Total force = 0.071939 Total SCF correction = 0.000012
Entering Dynamics: iteration = 58
time = 0.0561 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123013683 -0.123012806 -0.123013512
Si 0.376987156 0.376986180 -0.123011887
Si 0.376988087 -0.123011075 0.376987366
Si -0.123012586 0.376986695 0.376987047
Si 0.123012028 0.123012455 0.123012867
Si 0.623012023 0.623012235 0.123013516
Si 0.623012906 0.123013847 0.623012654
Si 0.123014069 0.623012468 0.623011949
kinetic energy (Ekin) = 0.00019589 Ry
temperature = 2.94563881 K
Ekin + Etot (const) = -62.17577711 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 8.39 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.96E-13, avg # of iterations = 6.0
total cpu time spent up to now is 8.46 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2234 -1.0936 -1.0936 -1.0936 -0.9570 -0.9570 -0.9570 3.5687
3.5687 3.5687 3.6374 3.6374 3.6374 6.4897 6.8180 6.8180
! total energy = -62.17583403 Ry
Harris-Foulkes estimate = -62.17583403 Ry
estimated scf accuracy < 2.7E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.01498427 -0.01499494 -0.01498604
atom 2 type 1 force = -0.01498706 -0.01498280 -0.01498629
atom 3 type 1 force = -0.01498574 -0.01498586 -0.01498535
atom 4 type 1 force = -0.01498612 -0.01497963 -0.01498584
atom 5 type 1 force = 0.01498269 0.01498553 0.01498317
atom 6 type 1 force = 0.01498862 0.01498250 0.01498281
atom 7 type 1 force = 0.01498708 0.01499371 0.01498776
atom 8 type 1 force = 0.01498480 0.01498150 0.01498979
Total force = 0.073415 Total SCF correction = 0.000059
Entering Dynamics: iteration = 59
time = 0.0571 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.122998368 -0.122997531 -0.122998213
Si 0.377002467 0.377001494 -0.122996530
Si 0.377003469 -0.122995683 0.377002711
Si -0.122997234 0.377002080 0.377002404
Si 0.122996634 0.122997076 0.122997492
Si 0.622996645 0.622996886 0.122998198
Si 0.622997584 0.122998572 0.622997344
Si 0.122998804 0.622997106 0.622996594
kinetic energy (Ekin) = 0.00005734 Ry
temperature = 0.86220515 K
Ekin + Etot (const) = -62.17577669 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 8.49 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.58E-11, avg # of iterations = 6.0
total cpu time spent up to now is 8.55 secs
total energy = -62.17577762 Ry
Harris-Foulkes estimate = -62.17577765 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.18E-10, avg # of iterations = 5.0
total cpu time spent up to now is 8.59 secs
total energy = -62.17577762 Ry
Harris-Foulkes estimate = -62.17577766 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.18E-10, avg # of iterations = 4.0
total cpu time spent up to now is 8.63 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2234 -1.0942 -1.0942 -1.0941 -0.9565 -0.9565 -0.9565 3.5684
3.5685 3.5685 3.6377 3.6377 3.6377 6.4881 6.8188 6.8188
! total energy = -62.17577764 Ry
Harris-Foulkes estimate = -62.17577764 Ry
estimated scf accuracy < 5.6E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.01510596 -0.01510836 -0.01510757
atom 2 type 1 force = -0.01510780 -0.01510816 -0.01510616
atom 3 type 1 force = -0.01510597 -0.01510363 -0.01510676
atom 4 type 1 force = -0.01510657 -0.01510604 -0.01510619
atom 5 type 1 force = 0.01510452 0.01510230 0.01510549
atom 6 type 1 force = 0.01510874 0.01510651 0.01510416
atom 7 type 1 force = 0.01510722 0.01511069 0.01510827
atom 8 type 1 force = 0.01510582 0.01510669 0.01510877
Total force = 0.074007 Total SCF correction = 0.000029
Entering Dynamics: iteration = 60
time = 0.0581 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123006239 -0.123005447 -0.123006103
Si 0.376994589 0.376993618 -0.123004361
Si 0.376995665 -0.123003474 0.376994867
Si -0.123005070 0.376994277 0.376994574
Si 0.123004423 0.123004879 0.123005303
Si 0.623004457 0.623004725 0.123006064
Si 0.623005450 0.123006491 0.623005225
Si 0.123006725 0.623004931 0.623004430
kinetic energy (Ekin) = 0.00000112 Ry
temperature = 0.01679906 K
Ekin + Etot (const) = -62.17577652 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 8.66 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.30E-12, avg # of iterations = 6.0
total cpu time spent up to now is 8.73 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2234 -1.0939 -1.0939 -1.0938 -0.9568 -0.9568 -0.9568 3.5686
3.5686 3.5686 3.6376 3.6376 3.6376 6.4889 6.8184 6.8184
! total energy = -62.17580654 Ry
Harris-Foulkes estimate = -62.17580655 Ry
estimated scf accuracy < 5.5E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.01504652 -0.01504580 -0.01504911
atom 2 type 1 force = -0.01504647 -0.01504435 -0.01504232
atom 3 type 1 force = -0.01504479 -0.01504660 -0.01504445
atom 4 type 1 force = -0.01504118 -0.01504251 -0.01504319
atom 5 type 1 force = 0.01504206 0.01503467 0.01504410
atom 6 type 1 force = 0.01504178 0.01505461 0.01504749
atom 7 type 1 force = 0.01504593 0.01503606 0.01504635
atom 8 type 1 force = 0.01504920 0.01505392 0.01504112
Total force = 0.073704 Total SCF correction = 0.000091
Entering Dynamics: iteration = 61
time = 0.0590 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123037205 -0.123036458 -0.123037093
Si 0.376963615 0.376962650 -0.123035280
Si 0.376964768 -0.123034361 0.376963932
Si -0.123035994 0.376963385 0.376963654
Si 0.123035302 0.123035758 0.123036206
Si 0.623035357 0.623035671 0.123037027
Si 0.623036410 0.123037490 0.623036201
Si 0.123037746 0.623035864 0.623035353
kinetic energy (Ekin) = 0.00002993 Ry
temperature = 0.45011630 K
Ekin + Etot (const) = -62.17577661 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 8.77 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.41E-09, avg # of iterations = 6.0
total cpu time spent up to now is 8.82 secs
total energy = -62.17591868 Ry
Harris-Foulkes estimate = -62.17591963 Ry
estimated scf accuracy < 0.00000130 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.07E-09, avg # of iterations = 5.0
total cpu time spent up to now is 8.87 secs
total energy = -62.17591872 Ry
Harris-Foulkes estimate = -62.17592016 Ry
estimated scf accuracy < 0.00000409 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.07E-09, avg # of iterations = 6.0
total cpu time spent up to now is 8.91 secs
total energy = -62.17591934 Ry
Harris-Foulkes estimate = -62.17591935 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 4 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.67E-11, avg # of iterations = 6.0
total cpu time spent up to now is 8.94 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2233 -1.0927 -1.0927 -1.0926 -0.9578 -0.9578 -0.9578 3.5690
3.5690 3.5691 3.6370 3.6370 3.6370 6.4923 6.8167 6.8167
! total energy = -62.17591935 Ry
Harris-Foulkes estimate = -62.17591935 Ry
estimated scf accuracy < 2.3E-09 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.01480475 -0.01480989 -0.01480219
atom 2 type 1 force = -0.01480113 -0.01479673 -0.01479888
atom 3 type 1 force = -0.01480039 -0.01480569 -0.01480215
atom 4 type 1 force = -0.01479965 -0.01479407 -0.01480290
atom 5 type 1 force = 0.01479714 0.01480535 0.01480089
atom 6 type 1 force = 0.01480064 0.01479751 0.01480328
atom 7 type 1 force = 0.01480524 0.01480553 0.01480111
atom 8 type 1 force = 0.01480288 0.01479800 0.01480084
Total force = 0.072512 Total SCF correction = 0.000061
Entering Dynamics: iteration = 62
time = 0.0600 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123090897 -0.123090200 -0.123090804
Si 0.376909923 0.376908970 -0.123088914
Si 0.376911154 -0.123087974 0.376910276
Si -0.123089634 0.376909785 0.376910012
Si 0.123088893 0.123089363 0.123089828
Si 0.623088976 0.623089331 0.123090712
Si 0.623090096 0.123091214 0.623089896
Si 0.123091489 0.623089511 0.623088995
kinetic energy (Ekin) = 0.00014240 Ry
temperature = 2.14129631 K
Ekin + Etot (const) = -62.17577695 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 8.97 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 4.13E-10, avg # of iterations = 5.0
total cpu time spent up to now is 9.03 secs
total energy = -62.17611042 Ry
Harris-Foulkes estimate = -62.17611073 Ry
estimated scf accuracy < 0.00000042 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.31E-09, avg # of iterations = 6.0
total cpu time spent up to now is 9.07 secs
total energy = -62.17611045 Ry
Harris-Foulkes estimate = -62.17611090 Ry
estimated scf accuracy < 0.00000121 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.31E-09, avg # of iterations = 6.0
total cpu time spent up to now is 9.11 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2232 -1.0906 -1.0906 -1.0906 -0.9596 -0.9596 -0.9596 3.5699
3.5699 3.5699 3.6361 3.6361 3.6361 6.4981 6.8136 6.8136
! total energy = -62.17611064 Ry
Harris-Foulkes estimate = -62.17611064 Ry
estimated scf accuracy < 2.5E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.01437639 -0.01438624 -0.01437871
atom 2 type 1 force = -0.01438171 -0.01438576 -0.01438149
atom 3 type 1 force = -0.01437880 -0.01436537 -0.01437870
atom 4 type 1 force = -0.01438383 -0.01438492 -0.01438228
atom 5 type 1 force = 0.01436490 0.01438736 0.01436683
atom 6 type 1 force = 0.01437795 0.01437256 0.01438235
atom 7 type 1 force = 0.01439384 0.01439140 0.01439549
atom 8 type 1 force = 0.01438404 0.01437096 0.01437652
Total force = 0.070449 Total SCF correction = 0.000052
Entering Dynamics: iteration = 63
time = 0.0610 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123166655 -0.123166025 -0.123166585
Si 0.376834155 0.376833208 -0.123164624
Si 0.376835468 -0.123163636 0.376834550
Si -0.123165353 0.376834105 0.376834294
Si 0.123164534 0.123165052 0.123165502
Si 0.623164664 0.623165052 0.123166473
Si 0.623165876 0.123167028 0.623165687
Si 0.123167310 0.623165216 0.623164704
kinetic energy (Ekin) = 0.00033312 Ry
temperature = 5.00903352 K
Ekin + Etot (const) = -62.17577752 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 9.14 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 9.77E-11, avg # of iterations = 7.0
total cpu time spent up to now is 9.20 secs
total energy = -62.17637113 Ry
Harris-Foulkes estimate = -62.17637127 Ry
estimated scf accuracy < 0.00000020 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.26E-10, avg # of iterations = 6.0
total cpu time spent up to now is 9.25 secs
total energy = -62.17637114 Ry
Harris-Foulkes estimate = -62.17637135 Ry
estimated scf accuracy < 0.00000062 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.26E-10, avg # of iterations = 5.0
total cpu time spent up to now is 9.28 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2230 -1.0878 -1.0877 -1.0877 -0.9622 -0.9621 -0.9621 3.5710
3.5710 3.5710 3.6348 3.6348 3.6348 6.5064 6.8094 6.8094
! total energy = -62.17637123 Ry
Harris-Foulkes estimate = -62.17637123 Ry
estimated scf accuracy < 2.1E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.01378774 -0.01378604 -0.01379221
atom 2 type 1 force = -0.01378949 -0.01379601 -0.01378887
atom 3 type 1 force = -0.01378567 -0.01378389 -0.01378418
atom 4 type 1 force = -0.01378603 -0.01378396 -0.01378463
atom 5 type 1 force = 0.01377848 0.01377637 0.01378815
atom 6 type 1 force = 0.01378629 0.01379559 0.01378186
atom 7 type 1 force = 0.01379228 0.01378439 0.01378620
atom 8 type 1 force = 0.01379187 0.01379355 0.01379368
Total force = 0.067544 Total SCF correction = 0.000051
Entering Dynamics: iteration = 64
time = 0.0619 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123263576 -0.123263011 -0.123263536
Si 0.376737222 0.376736271 -0.123261498
Si 0.376738623 -0.123260457 0.376737666
Si -0.123262232 0.376737267 0.376737417
Si 0.123261323 0.123261886 0.123262340
Si 0.623261514 0.623261949 0.123263388
Si 0.623262826 0.123264000 0.623262639
Si 0.123264302 0.623262094 0.623261585
kinetic energy (Ekin) = 0.00059293 Ry
temperature = 8.91579041 K
Ekin + Etot (const) = -62.17577830 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 9.32 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.09E-10, avg # of iterations = 7.0
total cpu time spent up to now is 9.38 secs
total energy = -62.17668859 Ry
Harris-Foulkes estimate = -62.17668872 Ry
estimated scf accuracy < 0.00000018 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.53E-10, avg # of iterations = 6.0
total cpu time spent up to now is 9.43 secs
total energy = -62.17668859 Ry
Harris-Foulkes estimate = -62.17668879 Ry
estimated scf accuracy < 0.00000055 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.53E-10, avg # of iterations = 6.0
total cpu time spent up to now is 9.47 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2229 -1.0841 -1.0841 -1.0841 -0.9654 -0.9654 -0.9653 3.5725
3.5725 3.5725 3.6331 3.6331 3.6331 6.5169 6.8040 6.8040
! total energy = -62.17668868 Ry
Harris-Foulkes estimate = -62.17668868 Ry
estimated scf accuracy < 1.9E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.01303451 -0.01303043 -0.01303315
atom 2 type 1 force = -0.01303274 -0.01303493 -0.01303386
atom 3 type 1 force = -0.01302981 -0.01302763 -0.01302884
atom 4 type 1 force = -0.01303128 -0.01303343 -0.01303103
atom 5 type 1 force = 0.01303239 0.01302601 0.01303421
atom 6 type 1 force = 0.01302470 0.01303362 0.01303625
atom 7 type 1 force = 0.01303178 0.01303418 0.01302778
atom 8 type 1 force = 0.01303947 0.01303260 0.01302863
Total force = 0.063843 Total SCF correction = 0.000047
Entering Dynamics: iteration = 65
time = 0.0629 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123380505 -0.123379997 -0.123380493
Si 0.376620284 0.376619325 -0.123378379
Si 0.376621777 -0.123377274 0.376620783
Si -0.123379114 0.376620424 0.376620538
Si 0.123378117 0.123378715 0.123379184
Si 0.623378355 0.623378851 0.123380314
Si 0.623379779 0.123380979 0.623379588
Si 0.123381308 0.623378976 0.623378465
kinetic energy (Ekin) = 0.00090943 Ry
temperature = 13.67500885 K
Ekin + Etot (const) = -62.17577925 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 9.50 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 4.72E-11, avg # of iterations = 7.0
total cpu time spent up to now is 9.57 secs
total energy = -62.17704786 Ry
Harris-Foulkes estimate = -62.17704793 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.08E-10, avg # of iterations = 5.0
total cpu time spent up to now is 9.61 secs
total energy = -62.17704786 Ry
Harris-Foulkes estimate = -62.17704797 Ry
estimated scf accuracy < 0.00000029 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.08E-10, avg # of iterations = 5.0
total cpu time spent up to now is 9.65 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2226 -1.0797 -1.0797 -1.0797 -0.9693 -0.9692 -0.9692 3.5744
3.5744 3.5744 3.6311 3.6311 3.6311 6.5297 6.7974 6.7974
! total energy = -62.17704791 Ry
Harris-Foulkes estimate = -62.17704791 Ry
estimated scf accuracy < 6.1E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.01212297 -0.01212554 -0.01212547
atom 2 type 1 force = -0.01212680 -0.01212484 -0.01212211
atom 3 type 1 force = -0.01212436 -0.01212345 -0.01212572
atom 4 type 1 force = -0.01212313 -0.01212377 -0.01212411
atom 5 type 1 force = 0.01212324 0.01211883 0.01212373
atom 6 type 1 force = 0.01212313 0.01212579 0.01212495
atom 7 type 1 force = 0.01212325 0.01212565 0.01212665
atom 8 type 1 force = 0.01212764 0.01212734 0.01212209
Total force = 0.059397 Total SCF correction = 0.000022
Entering Dynamics: iteration = 66
time = 0.0639 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123516042 -0.123515596 -0.123516061
Si 0.376484731 0.376483769 -0.123513867
Si 0.376486321 -0.123512699 0.376485288
Si -0.123514604 0.376484971 0.376485050
Si 0.123513519 0.123514146 0.123514638
Si 0.623513805 0.623514366 0.123515850
Si 0.623515340 0.123516570 0.623515151
Si 0.123516929 0.623514472 0.623513951
kinetic energy (Ekin) = 0.00126760 Ry
temperature = 19.06075160 K
Ekin + Etot (const) = -62.17578031 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 9.68 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.68E-11, avg # of iterations = 7.0
total cpu time spent up to now is 9.74 secs
total energy = -62.17743196 Ry
Harris-Foulkes estimate = -62.17743198 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.93E-11, avg # of iterations = 5.0
total cpu time spent up to now is 9.79 secs
total energy = -62.17743196 Ry
Harris-Foulkes estimate = -62.17743199 Ry
estimated scf accuracy < 0.00000008 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.93E-11, avg # of iterations = 4.0
total cpu time spent up to now is 9.83 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2224 -1.0747 -1.0747 -1.0747 -0.9738 -0.9738 -0.9738 3.5765
3.5765 3.5765 3.6287 3.6287 3.6287 6.5445 6.7899 6.7899
! total energy = -62.17743198 Ry
Harris-Foulkes estimate = -62.17743198 Ry
estimated scf accuracy < 3.3E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.01107890 -0.01108449 -0.01107724
atom 2 type 1 force = -0.01107999 -0.01107954 -0.01107572
atom 3 type 1 force = -0.01107826 -0.01107271 -0.01108099
atom 4 type 1 force = -0.01107548 -0.01107592 -0.01107791
atom 5 type 1 force = 0.01107283 0.01107462 0.01107522
atom 6 type 1 force = 0.01107873 0.01107867 0.01107777
atom 7 type 1 force = 0.01108236 0.01107848 0.01108202
atom 8 type 1 force = 0.01107871 0.01108089 0.01107685
Total force = 0.054271 Total SCF correction = 0.000017
Entering Dynamics: iteration = 67
time = 0.0648 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123668584 -0.123668208 -0.123668632
Si 0.376332172 0.376331206 -0.123666355
Si 0.376333861 -0.123665121 0.376332784
Si -0.123667094 0.376332518 0.376332558
Si 0.123665918 0.123666575 0.123667092
Si 0.623666260 0.623666886 0.123668391
Si 0.623667912 0.123669166 0.623667724
Si 0.123669555 0.623666978 0.623666440
kinetic energy (Ekin) = 0.00165055 Ry
temperature = 24.81913010 K
Ekin + Etot (const) = -62.17578143 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 9.86 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.16E-12, avg # of iterations = 6.0
total cpu time spent up to now is 9.93 secs
total energy = -62.17782293 Ry
Harris-Foulkes estimate = -62.17782294 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.28E-11, avg # of iterations = 6.0
total cpu time spent up to now is 9.97 secs
total energy = -62.17782293 Ry
Harris-Foulkes estimate = -62.17782295 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.28E-11, avg # of iterations = 5.0
total cpu time spent up to now is 10.01 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2222 -1.0691 -1.0691 -1.0691 -0.9788 -0.9788 -0.9788 3.5790
3.5790 3.5790 3.6261 3.6261 3.6261 6.5611 6.7813 6.7813
! total energy = -62.17782294 Ry
Harris-Foulkes estimate = -62.17782294 Ry
estimated scf accuracy < 2.8E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00990879 -0.00991291 -0.00990941
atom 2 type 1 force = -0.00990899 -0.00990814 -0.00990494
atom 3 type 1 force = -0.00990662 -0.00990146 -0.00990864
atom 4 type 1 force = -0.00990587 -0.00990833 -0.00990721
atom 5 type 1 force = 0.00990442 0.00990274 0.00990667
atom 6 type 1 force = 0.00990727 0.00991034 0.00990759
atom 7 type 1 force = 0.00990946 0.00990806 0.00991064
atom 8 type 1 force = 0.00990912 0.00990969 0.00990530
Total force = 0.048537 Total SCF correction = 0.000015
Entering Dynamics: iteration = 68
time = 0.0658 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123836336 -0.123836037 -0.123836414
Si 0.376164403 0.376163435 -0.123834046
Si 0.376166195 -0.123832741 0.376165071
Si -0.123834789 0.376164856 0.376164858
Si 0.123833519 0.123834205 0.123834752
Si 0.623833922 0.623834618 0.123836138
Si 0.623835695 0.123836971 0.623835509
Si 0.123837391 0.623834694 0.623834132
kinetic energy (Ekin) = 0.00204038 Ry
temperature = 30.68101209 K
Ekin + Etot (const) = -62.17578255 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 10.05 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.99E-12, avg # of iterations = 6.0
total cpu time spent up to now is 10.11 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2219 -1.0630 -1.0630 -1.0630 -0.9844 -0.9844 -0.9844 3.5817
3.5817 3.5818 3.6231 3.6231 3.6231 6.5795 6.7720 6.7720
! total energy = -62.17820270 Ry
Harris-Foulkes estimate = -62.17820271 Ry
estimated scf accuracy < 7.3E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00862805 -0.00863936 -0.00863079
atom 2 type 1 force = -0.00863239 -0.00862725 -0.00862494
atom 3 type 1 force = -0.00862834 -0.00862889 -0.00862845
atom 4 type 1 force = -0.00862824 -0.00862194 -0.00863298
atom 5 type 1 force = 0.00861761 0.00863142 0.00862322
atom 6 type 1 force = 0.00863481 0.00862162 0.00862723
atom 7 type 1 force = 0.00863747 0.00863919 0.00863491
atom 8 type 1 force = 0.00862712 0.00862520 0.00863179
Total force = 0.042275 Total SCF correction = 0.000104
Entering Dynamics: iteration = 69
time = 0.0668 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.124017331 -0.124017126 -0.124017443
Si 0.375983384 0.375982421 -0.124014977
Si 0.375985284 -0.124013606 0.375984114
Si -0.124015728 0.375983959 0.375983908
Si 0.124014348 0.124015083 0.124015648
Si 0.624014838 0.624015583 0.124017129
Si 0.624016736 0.124018036 0.624016548
Si 0.124018470 0.624015649 0.624015074
kinetic energy (Ekin) = 0.00241907 Ry
temperature = 36.37529761 K
Ekin + Etot (const) = -62.17578363 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 10.14 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.69E-10, avg # of iterations = 5.0
total cpu time spent up to now is 10.20 secs
total energy = -62.17855380 Ry
Harris-Foulkes estimate = -62.17855399 Ry
estimated scf accuracy < 0.00000026 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.13E-10, avg # of iterations = 5.0
total cpu time spent up to now is 10.24 secs
total energy = -62.17855382 Ry
Harris-Foulkes estimate = -62.17855409 Ry
estimated scf accuracy < 0.00000073 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.13E-10, avg # of iterations = 5.0
total cpu time spent up to now is 10.28 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2217 -1.0565 -1.0565 -1.0565 -0.9904 -0.9904 -0.9904 3.5847
3.5848 3.5848 3.6199 3.6199 3.6199 6.5993 6.7619 6.7619
! total energy = -62.17855394 Ry
Harris-Foulkes estimate = -62.17855394 Ry
estimated scf accuracy < 1.8E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00726270 -0.00726656 -0.00726665
atom 2 type 1 force = -0.00726448 -0.00726357 -0.00726010
atom 3 type 1 force = -0.00725545 -0.00725530 -0.00725568
atom 4 type 1 force = -0.00725813 -0.00725433 -0.00725844
atom 5 type 1 force = 0.00725191 0.00725479 0.00725379
atom 6 type 1 force = 0.00725939 0.00725804 0.00725510
atom 7 type 1 force = 0.00726446 0.00726394 0.00726726
atom 8 type 1 force = 0.00726500 0.00726298 0.00726471
Total force = 0.035567 Total SCF correction = 0.000034
Entering Dynamics: iteration = 70
time = 0.0677 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.124209474 -0.124209369 -0.124209627
Si 0.375791214 0.375790258 -0.124207051
Si 0.375793237 -0.124205607 0.375792020
Si -0.124207808 0.375791928 0.375791816
Si 0.124206307 0.124207097 0.124207678
Si 0.624206896 0.624207689 0.124209255
Si 0.624208927 0.124210251 0.624208742
Si 0.124210700 0.624207752 0.624207167
kinetic energy (Ekin) = 0.00276932 Ry
temperature = 41.64189211 K
Ekin + Etot (const) = -62.17578462 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 10.32 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.06E-10, avg # of iterations = 6.0
total cpu time spent up to now is 10.38 secs
total energy = -62.17886078 Ry
Harris-Foulkes estimate = -62.17886085 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.23E-10, avg # of iterations = 5.0
total cpu time spent up to now is 10.42 secs
total energy = -62.17886078 Ry
Harris-Foulkes estimate = -62.17886089 Ry
estimated scf accuracy < 0.00000028 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.23E-10, avg # of iterations = 5.0
total cpu time spent up to now is 10.46 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2215 -1.0497 -1.0497 -1.0497 -0.9968 -0.9968 -0.9967 3.5880
3.5880 3.5880 3.6165 3.6165 3.6165 6.6204 6.7512 6.7512
! total energy = -62.17886083 Ry
Harris-Foulkes estimate = -62.17886083 Ry
estimated scf accuracy < 1.0E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00581624 -0.00582213 -0.00582351
atom 2 type 1 force = -0.00581743 -0.00582172 -0.00581463
atom 3 type 1 force = -0.00581869 -0.00581142 -0.00581753
atom 4 type 1 force = -0.00582145 -0.00581917 -0.00581917
atom 5 type 1 force = 0.00581081 0.00581509 0.00581686
atom 6 type 1 force = 0.00581772 0.00582199 0.00581647
atom 7 type 1 force = 0.00582116 0.00581854 0.00582230
atom 8 type 1 force = 0.00582412 0.00581882 0.00581923
Total force = 0.028505 Total SCF correction = 0.000029
Entering Dynamics: iteration = 71
time = 0.0687 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.124410545 -0.124410549 -0.124410749
Si 0.375590115 0.375589159 -0.124408050
Si 0.375592259 -0.124406528 0.375590996
Si -0.124408824 0.375590965 0.375590792
Si 0.124407187 0.124408037 0.124408637
Si 0.624407885 0.624408732 0.124410309
Si 0.624410053 0.124411396 0.624409873
Si 0.124411869 0.624408787 0.624408192
kinetic energy (Ekin) = 0.00307537 Ry
temperature = 46.24392589 K
Ekin + Etot (const) = -62.17578546 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 10.50 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.59E-11, avg # of iterations = 6.0
total cpu time spent up to now is 10.56 secs
total energy = -62.17910982 Ry
Harris-Foulkes estimate = -62.17910984 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.31E-11, avg # of iterations = 5.0
total cpu time spent up to now is 10.61 secs
total energy = -62.17910982 Ry
Harris-Foulkes estimate = -62.17910985 Ry
estimated scf accuracy < 0.00000007 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.31E-11, avg # of iterations = 5.0
total cpu time spent up to now is 10.64 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2214 -1.0428 -1.0427 -1.0427 -1.0034 -1.0034 -1.0034 3.5915
3.5915 3.5915 3.6129 3.6129 3.6129 6.6424 6.7401 6.7401
! total energy = -62.17910983 Ry
Harris-Foulkes estimate = -62.17910983 Ry
estimated scf accuracy < 5.2E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00432389 -0.00433132 -0.00432740
atom 2 type 1 force = -0.00432294 -0.00432114 -0.00431931
atom 3 type 1 force = -0.00431983 -0.00431796 -0.00431998
atom 4 type 1 force = -0.00432326 -0.00431957 -0.00432282
atom 5 type 1 force = 0.00431534 0.00431700 0.00432366
atom 6 type 1 force = 0.00432115 0.00432211 0.00432415
atom 7 type 1 force = 0.00432548 0.00432770 0.00432421
atom 8 type 1 force = 0.00432793 0.00432317 0.00431749
Total force = 0.021176 Total SCF correction = 0.000025
Entering Dynamics: iteration = 72
time = 0.0697 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.124618252 -0.124618377 -0.124618513
Si 0.375382380 0.375381428 -0.124615680
Si 0.375384650 -0.124614077 0.375383341
Si -0.124616475 0.375383371 0.375383133
Si 0.124614690 0.124615604 0.124616232
Si 0.624615506 0.624616408 0.124618001
Si 0.624617819 0.124619185 0.624617642
Si 0.124619682 0.624616458 0.624615844
kinetic energy (Ekin) = 0.00332371 Ry
temperature = 49.97825847 K
Ekin + Etot (const) = -62.17578612 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 10.67 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.81E-11, avg # of iterations = 6.0
total cpu time spent up to now is 10.73 secs
total energy = -62.17929021 Ry
Harris-Foulkes estimate = -62.17929023 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.29E-11, avg # of iterations = 5.0
total cpu time spent up to now is 10.78 secs
total energy = -62.17929022 Ry
Harris-Foulkes estimate = -62.17929024 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.29E-11, avg # of iterations = 5.0
total cpu time spent up to now is 10.81 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2213 -1.0357 -1.0356 -1.0356 -1.0103 -1.0103 -1.0102 3.5952
3.5952 3.5952 3.6091 3.6091 3.6091 6.6653 6.7286 6.7286
! total energy = -62.17929023 Ry
Harris-Foulkes estimate = -62.17929023 Ry
estimated scf accuracy < 3.3E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00279143 -0.00279956 -0.00279281
atom 2 type 1 force = -0.00279335 -0.00279147 -0.00278653
atom 3 type 1 force = -0.00278631 -0.00278396 -0.00279000
atom 4 type 1 force = -0.00279042 -0.00278650 -0.00279153
atom 5 type 1 force = 0.00278347 0.00278330 0.00279125
atom 6 type 1 force = 0.00278847 0.00279108 0.00279090
atom 7 type 1 force = 0.00279476 0.00279450 0.00279265
atom 8 type 1 force = 0.00279481 0.00279261 0.00278607
Total force = 0.013670 Total SCF correction = 0.000011
Entering Dynamics: iteration = 73
time = 0.0706 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.124830244 -0.124830502 -0.124830564
Si 0.375170358 0.375169411 -0.124827586
Si 0.375172764 -0.124825900 0.375171404
Si -0.124828410 0.375171500 0.375171189
Si 0.124826465 0.124827442 0.124828112
Si 0.624827408 0.624828369 0.124829976
Si 0.624829875 0.124831263 0.624829697
Si 0.124831784 0.624828416 0.624827773
kinetic energy (Ekin) = 0.00350365 Ry
temperature = 52.68396859 K
Ekin + Etot (const) = -62.17578658 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 10.85 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 4.48E-12, avg # of iterations = 6.0
total cpu time spent up to now is 10.91 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2212 -1.0286 -1.0285 -1.0285 -1.0173 -1.0172 -1.0172 3.5990
3.5990 3.5990 3.6052 3.6052 3.6053 6.6886 6.7169 6.7169
! total energy = -62.17939454 Ry
Harris-Foulkes estimate = -62.17939455 Ry
estimated scf accuracy < 7.1E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00124358 -0.00125355 -0.00125216
atom 2 type 1 force = -0.00124264 -0.00123623 -0.00124110
atom 3 type 1 force = -0.00124032 -0.00124133 -0.00123246
atom 4 type 1 force = -0.00123635 -0.00123209 -0.00123694
atom 5 type 1 force = 0.00123736 0.00123760 0.00123734
atom 6 type 1 force = 0.00123473 0.00123807 0.00123956
atom 7 type 1 force = 0.00123948 0.00124572 0.00124593
atom 8 type 1 force = 0.00125131 0.00124181 0.00123983
Total force = 0.006078 Total SCF correction = 0.000098
Entering Dynamics: iteration = 74
time = 0.0716 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.125044145 -0.125044551 -0.125044538
Si 0.374956428 0.374955497 -0.125041398
Si 0.374958974 -0.125039628 0.374957575
Si -0.125042242 0.374957738 0.374957346
Si 0.125040140 0.125041180 0.125041890
Si 0.625041205 0.625042230 0.125043854
Si 0.625043833 0.125045253 0.625043664
Si 0.125045808 0.625042279 0.625041605
kinetic energy (Ekin) = 0.00360773 Ry
temperature = 54.24905198 K
Ekin + Etot (const) = -62.17578681 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 10.94 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.07E-10, avg # of iterations = 5.0
total cpu time spent up to now is 11.00 secs
total energy = -62.17941874 Ry
Harris-Foulkes estimate = -62.17941889 Ry
estimated scf accuracy < 0.00000021 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.42E-10, avg # of iterations = 5.0
total cpu time spent up to now is 11.04 secs
total energy = -62.17941875 Ry
Harris-Foulkes estimate = -62.17941896 Ry
estimated scf accuracy < 0.00000055 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.42E-10, avg # of iterations = 4.0
total cpu time spent up to now is 11.07 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2212 -1.0243 -1.0243 -1.0243 -1.0215 -1.0215 -1.0215 3.6013
3.6013 3.6013 3.6029 3.6029 3.6029 6.7051 6.7051 6.7121
! total energy = -62.17941884 Ry
Harris-Foulkes estimate = -62.17941884 Ry
estimated scf accuracy < 2.8E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00030812 0.00029486 0.00030457
atom 2 type 1 force = 0.00030692 0.00030844 0.00031367
atom 3 type 1 force = 0.00030956 0.00031903 0.00030811
atom 4 type 1 force = 0.00031092 0.00031123 0.00030809
atom 5 type 1 force = -0.00031854 -0.00030355 -0.00031549
atom 6 type 1 force = -0.00031278 -0.00031618 -0.00030630
atom 7 type 1 force = -0.00030485 -0.00030589 -0.00029716
atom 8 type 1 force = -0.00029934 -0.00030795 -0.00031549
Total force = 0.001512 Total SCF correction = 0.000045
Entering Dynamics: iteration = 75
time = 0.0726 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.125257574 -0.125258148 -0.125258043
Si 0.374742970 0.374742057 -0.125254728
Si 0.374745659 -0.125252866 0.374744219
Si -0.125255597 0.374744454 0.374743976
Si 0.125253326 0.125254452 0.125255185
Si 0.625254521 0.625255606 0.125257262
Si 0.625257323 0.125258774 0.625257176
Si 0.125259371 0.625255670 0.625254952
kinetic energy (Ekin) = 0.00363202 Ry
temperature = 54.61420933 K
Ekin + Etot (const) = -62.17578682 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 11.11 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.01E-10, avg # of iterations = 5.0
total cpu time spent up to now is 11.17 secs
total energy = -62.17936272 Ry
Harris-Foulkes estimate = -62.17936279 Ry
estimated scf accuracy < 0.00000009 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.91E-10, avg # of iterations = 5.0
total cpu time spent up to now is 11.21 secs
total energy = -62.17936272 Ry
Harris-Foulkes estimate = -62.17936282 Ry
estimated scf accuracy < 0.00000024 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.91E-10, avg # of iterations = 5.0
total cpu time spent up to now is 11.25 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2212 -1.0313 -1.0313 -1.0313 -1.0145 -1.0145 -1.0145 3.5974
3.5974 3.5974 3.6069 3.6069 3.6069 6.6933 6.6933 6.7357
! total energy = -62.17936276 Ry
Harris-Foulkes estimate = -62.17936276 Ry
estimated scf accuracy < 1.2E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00183913 0.00182918 0.00183505
atom 2 type 1 force = 0.00183899 0.00184189 0.00184597
atom 3 type 1 force = 0.00184082 0.00184659 0.00184158
atom 4 type 1 force = 0.00184120 0.00184341 0.00183839
atom 5 type 1 force = -0.00184679 -0.00183853 -0.00184384
atom 6 type 1 force = -0.00184202 -0.00184571 -0.00183623
atom 7 type 1 force = -0.00183683 -0.00183672 -0.00183421
atom 8 type 1 force = -0.00183449 -0.00184010 -0.00184670
Total force = 0.009015 Total SCF correction = 0.000031
Entering Dynamics: iteration = 76
time = 0.0735 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.125468179 -0.125468937 -0.125468732
Si 0.374532334 0.374531444 -0.125465224
Si 0.374535170 -0.125463269 0.374533690
Si -0.125466126 0.374533999 0.374533429
Si 0.125463677 0.125464902 0.125465650
Si 0.625465010 0.625466149 0.125467852
Si 0.625467994 0.125469475 0.625467872
Si 0.125470119 0.625466236 0.625465465
kinetic energy (Ekin) = 0.00357616 Ry
temperature = 53.77424717 K
Ekin + Etot (const) = -62.17578661 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 11.28 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.33E-11, avg # of iterations = 6.0
total cpu time spent up to now is 11.35 secs
total energy = -62.17922950 Ry
Harris-Foulkes estimate = -62.17922951 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.48E-11, avg # of iterations = 5.0
total cpu time spent up to now is 11.39 secs
total energy = -62.17922950 Ry
Harris-Foulkes estimate = -62.17922951 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.48E-11, avg # of iterations = 4.0
total cpu time spent up to now is 11.42 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2213 -1.0382 -1.0382 -1.0382 -1.0078 -1.0078 -1.0078 3.5935
3.5935 3.5935 3.6108 3.6109 3.6109 6.6818 6.6818 6.7589
! total energy = -62.17922950 Ry
Harris-Foulkes estimate = -62.17922951 Ry
estimated scf accuracy < 3.0E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00333676 0.00332750 0.00333199
atom 2 type 1 force = 0.00333421 0.00333582 0.00334603
atom 3 type 1 force = 0.00334079 0.00334675 0.00334011
atom 4 type 1 force = 0.00334062 0.00334172 0.00333469
atom 5 type 1 force = -0.00334503 -0.00334635 -0.00333926
atom 6 type 1 force = -0.00334083 -0.00333671 -0.00333482
atom 7 type 1 force = -0.00333485 -0.00333156 -0.00333568
atom 8 type 1 force = -0.00333167 -0.00333718 -0.00334307
Total force = 0.016353 Total SCF correction = 0.000015
Entering Dynamics: iteration = 77
time = 0.0745 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.125673662 -0.125674618 -0.125674307
Si 0.374326816 0.374325951 -0.125670585
Si 0.374329809 -0.125668536 0.374328287
Si -0.125671527 0.374328674 0.374327999
Si 0.125668893 0.125670216 0.125670988
Si 0.625670372 0.625671570 0.125673323
Si 0.625673546 0.125675063 0.625673448
Si 0.125675753 0.625671680 0.625670846
kinetic energy (Ekin) = 0.00344332 Ry
temperature = 51.77682268 K
Ekin + Etot (const) = -62.17578618 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 11.46 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.02E-12, avg # of iterations = 6.0
total cpu time spent up to now is 11.52 secs
total energy = -62.17902555 Ry
Harris-Foulkes estimate = -62.17902556 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.29E-11, avg # of iterations = 5.0
total cpu time spent up to now is 11.56 secs
total energy = -62.17902555 Ry
Harris-Foulkes estimate = -62.17902556 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.29E-11, avg # of iterations = 5.0
total cpu time spent up to now is 11.60 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2214 -1.0449 -1.0449 -1.0449 -1.0014 -1.0014 -1.0014 3.5896
3.5896 3.5896 3.6148 3.6148 3.6148 6.6705 6.6705 6.7817
! total energy = -62.17902556 Ry
Harris-Foulkes estimate = -62.17902556 Ry
estimated scf accuracy < 2.2E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00478386 0.00477423 0.00478161
atom 2 type 1 force = 0.00478053 0.00478442 0.00479273
atom 3 type 1 force = 0.00478961 0.00479518 0.00478606
atom 4 type 1 force = 0.00479173 0.00479145 0.00478555
atom 5 type 1 force = -0.00479405 -0.00479598 -0.00478681
atom 6 type 1 force = -0.00478892 -0.00478589 -0.00478389
atom 7 type 1 force = -0.00478276 -0.00477962 -0.00478587
atom 8 type 1 force = -0.00478000 -0.00478379 -0.00478938
Total force = 0.023449 Total SCF correction = 0.000015
Entering Dynamics: iteration = 78
time = 0.0755 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.125871803 -0.125872971 -0.125872542
Si 0.374128636 0.374127802 -0.125868589
Si 0.374131800 -0.125866442 0.374130231
Si -0.125869573 0.374130703 0.374129915
Si 0.125866751 0.125868168 0.125868980
Si 0.625868382 0.625869645 0.125871450
Si 0.625871756 0.125873314 0.625871677
Si 0.125874050 0.625869782 0.625868876
kinetic energy (Ekin) = 0.00323997 Ry
temperature = 48.71912354 K
Ekin + Etot (const) = -62.17578558 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 11.63 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 4.68E-12, avg # of iterations = 5.0
total cpu time spent up to now is 11.70 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2216 -1.0514 -1.0513 -1.0513 -0.9953 -0.9953 -0.9952 3.5859
3.5859 3.5859 3.6187 3.6187 3.6187 6.6597 6.6597 6.8036
! total energy = -62.17876035 Ry
Harris-Foulkes estimate = -62.17876036 Ry
estimated scf accuracy < 5.4E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00616733 0.00616675 0.00616906
atom 2 type 1 force = 0.00616767 0.00616092 0.00618437
atom 3 type 1 force = 0.00617312 0.00618574 0.00616766
atom 4 type 1 force = 0.00617480 0.00616960 0.00616243
atom 5 type 1 force = -0.00618097 -0.00617935 -0.00617426
atom 6 type 1 force = -0.00617522 -0.00617258 -0.00616852
atom 7 type 1 force = -0.00616666 -0.00616674 -0.00616566
atom 8 type 1 force = -0.00616007 -0.00616435 -0.00617508
Total force = 0.030231 Total SCF correction = 0.000091
Entering Dynamics: iteration = 79
time = 0.0764 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126060477 -0.126061859 -0.126061308
Si 0.373939923 0.373939109 -0.126057100
Si 0.373943266 -0.126054854 0.373941642
Si -0.126058141 0.373942202 0.373941291
Si 0.126055122 0.126056635 0.126057494
Si 0.626056914 0.626058246 0.126060110
Si 0.626060502 0.126062100 0.626060443
Si 0.126062892 0.626058421 0.626057428
kinetic energy (Ekin) = 0.00297553 Ry
temperature = 44.74269930 K
Ekin + Etot (const) = -62.17578482 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 11.73 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.96E-10, avg # of iterations = 5.0
total cpu time spent up to now is 11.78 secs
total energy = -62.17844574 Ry
Harris-Foulkes estimate = -62.17844585 Ry
estimated scf accuracy < 0.00000016 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.98E-10, avg # of iterations = 5.0
total cpu time spent up to now is 11.82 secs
total energy = -62.17844575 Ry
Harris-Foulkes estimate = -62.17844591 Ry
estimated scf accuracy < 0.00000046 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.98E-10, avg # of iterations = 5.0
total cpu time spent up to now is 11.86 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2218 -1.0575 -1.0575 -1.0575 -0.9896 -0.9896 -0.9896 3.5823
3.5823 3.5823 3.6224 3.6224 3.6224 6.6494 6.6494 6.8245
! total energy = -62.17844582 Ry
Harris-Foulkes estimate = -62.17844582 Ry
estimated scf accuracy < 2.7E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00747496 0.00746894 0.00747022
atom 2 type 1 force = 0.00747919 0.00747314 0.00748828
atom 3 type 1 force = 0.00747590 0.00748749 0.00747840
atom 4 type 1 force = 0.00748110 0.00748223 0.00747476
atom 5 type 1 force = -0.00748962 -0.00747878 -0.00748447
atom 6 type 1 force = -0.00748072 -0.00748759 -0.00747585
atom 7 type 1 force = -0.00747364 -0.00746744 -0.00747338
atom 8 type 1 force = -0.00746718 -0.00747800 -0.00747795
Total force = 0.036634 Total SCF correction = 0.000047
Entering Dynamics: iteration = 80
time = 0.0774 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126237677 -0.126239282 -0.126238607
Si 0.373762690 0.373761888 -0.126234117
Si 0.373766207 -0.126231773 0.373764532
Si -0.126235226 0.373765186 0.373764139
Si 0.126231996 0.126233623 0.126234520
Si 0.626233963 0.626235353 0.126237294
Si 0.626237775 0.126239423 0.626237738
Si 0.126240272 0.626235582 0.626234501
kinetic energy (Ekin) = 0.00266187 Ry
temperature = 40.02625334 K
Ekin + Etot (const) = -62.17578395 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 11.89 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.87E-11, avg # of iterations = 5.0
total cpu time spent up to now is 11.95 secs
total energy = -62.17809574 Ry
Harris-Foulkes estimate = -62.17809580 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.02E-10, avg # of iterations = 6.0
total cpu time spent up to now is 12.00 secs
total energy = -62.17809574 Ry
Harris-Foulkes estimate = -62.17809584 Ry
estimated scf accuracy < 0.00000028 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.02E-10, avg # of iterations = 5.0
total cpu time spent up to now is 12.04 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2220 -1.0633 -1.0632 -1.0632 -0.9843 -0.9843 -0.9843 3.5789
3.5789 3.5790 3.6260 3.6260 3.6260 6.6397 6.6397 6.8441
! total energy = -62.17809578 Ry
Harris-Foulkes estimate = -62.17809578 Ry
estimated scf accuracy < 1.5E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00869361 0.00868775 0.00869123
atom 2 type 1 force = 0.00869196 0.00868836 0.00870393
atom 3 type 1 force = 0.00869648 0.00871170 0.00869415
atom 4 type 1 force = 0.00870165 0.00869567 0.00869477
atom 5 type 1 force = -0.00870849 -0.00870065 -0.00870078
atom 6 type 1 force = -0.00869959 -0.00870190 -0.00869448
atom 7 type 1 force = -0.00868959 -0.00868776 -0.00868994
atom 8 type 1 force = -0.00868602 -0.00869316 -0.00869887
Total force = 0.042601 Total SCF correction = 0.000040
Entering Dynamics: iteration = 81
time = 0.0784 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126401533 -0.126403370 -0.126402566
Si 0.373598798 0.373598002 -0.126397774
Si 0.373602497 -0.126395319 0.373600767
Si -0.126398955 0.373601517 0.373600333
Si 0.126395504 0.126397256 0.126398191
Si 0.626397659 0.626399104 0.126401133
Si 0.626401711 0.126403412 0.626401694
Si 0.126404319 0.626399399 0.626398222
kinetic energy (Ekin) = 0.00231279 Ry
temperature = 34.77721194 K
Ekin + Etot (const) = -62.17578299 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 12.07 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.89E-11, avg # of iterations = 7.0
total cpu time spent up to now is 12.14 secs
total energy = -62.17772537 Ry
Harris-Foulkes estimate = -62.17772539 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.11E-10, avg # of iterations = 6.0
total cpu time spent up to now is 12.19 secs
total energy = -62.17772537 Ry
Harris-Foulkes estimate = -62.17772541 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.11E-10, avg # of iterations = 4.0
total cpu time spent up to now is 12.22 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2222 -1.0686 -1.0686 -1.0685 -0.9795 -0.9795 -0.9795 3.5758
3.5758 3.5758 3.6293 3.6293 3.6293 6.6308 6.6308 6.8623
! total energy = -62.17772539 Ry
Harris-Foulkes estimate = -62.17772539 Ry
estimated scf accuracy < 1.3E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00981038 0.00980439 0.00980877
atom 2 type 1 force = 0.00981062 0.00980550 0.00982569
atom 3 type 1 force = 0.00981296 0.00983217 0.00980839
atom 4 type 1 force = 0.00982157 0.00981325 0.00981314
atom 5 type 1 force = -0.00982647 -0.00981638 -0.00981753
atom 6 type 1 force = -0.00981749 -0.00982075 -0.00980812
atom 7 type 1 force = -0.00981089 -0.00980002 -0.00981391
atom 8 type 1 force = -0.00980068 -0.00981814 -0.00981643
Total force = 0.048078 Total SCF correction = 0.000037
Entering Dynamics: iteration = 82
time = 0.0793 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126550331 -0.126552409 -0.126551469
Si 0.373449966 0.373449167 -0.126546350
Si 0.373453849 -0.126543774 0.373452057
Si -0.126547608 0.373452911 0.373451591
Si 0.126543928 0.126545821 0.126546793
Si 0.626546286 0.626547780 0.126549917
Si 0.626550587 0.126552357 0.626550587
Si 0.126553323 0.626548146 0.626546876
kinetic energy (Ekin) = 0.00194339 Ry
temperature = 29.22257118 K
Ekin + Etot (const) = -62.17578199 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 12.26 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.31E-11, avg # of iterations = 6.0
total cpu time spent up to now is 12.32 secs
total energy = -62.17735041 Ry
Harris-Foulkes estimate = -62.17735044 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.01E-10, avg # of iterations = 6.0
total cpu time spent up to now is 12.37 secs
total energy = -62.17735041 Ry
Harris-Foulkes estimate = -62.17735045 Ry
estimated scf accuracy < 0.00000009 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.01E-10, avg # of iterations = 6.0
total cpu time spent up to now is 12.40 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2224 -1.0734 -1.0734 -1.0734 -0.9752 -0.9752 -0.9751 3.5730
3.5730 3.5730 3.6324 3.6324 3.6324 6.6228 6.6228 6.8789
! total energy = -62.17735043 Ry
Harris-Foulkes estimate = -62.17735043 Ry
estimated scf accuracy < 2.2E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.01081887 0.01080671 0.01081532
atom 2 type 1 force = 0.01081505 0.01081786 0.01083465
atom 3 type 1 force = 0.01082473 0.01083660 0.01082114
atom 4 type 1 force = 0.01082967 0.01082667 0.01081796
atom 5 type 1 force = -0.01083282 -0.01083476 -0.01082321
atom 6 type 1 force = -0.01082960 -0.01082058 -0.01081668
atom 7 type 1 force = -0.01081747 -0.01081188 -0.01082094
atom 8 type 1 force = -0.01080842 -0.01082061 -0.01082824
Total force = 0.053017 Total SCF correction = 0.000013
Entering Dynamics: iteration = 83
time = 0.0803 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126682522 -0.126684861 -0.126683772
Si 0.373317733 0.373316938 -0.126678295
Si 0.373321816 -0.126675595 0.373319957
Si -0.126679638 0.373320924 0.373319453
Si 0.126675725 0.126677755 0.126678781
Si 0.626678290 0.626679848 0.126682098
Si 0.626682860 0.126684708 0.626682869
Si 0.126685737 0.626680284 0.626678909
kinetic energy (Ekin) = 0.00156943 Ry
temperature = 23.59930471 K
Ekin + Etot (const) = -62.17578100 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 12.44 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.96E-12, avg # of iterations = 6.0
total cpu time spent up to now is 12.50 secs
total energy = -62.17698670 Ry
Harris-Foulkes estimate = -62.17698672 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.79E-11, avg # of iterations = 6.0
total cpu time spent up to now is 12.54 secs
total energy = -62.17698670 Ry
Harris-Foulkes estimate = -62.17698672 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.79E-11, avg # of iterations = 6.0
total cpu time spent up to now is 12.58 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2227 -1.0777 -1.0777 -1.0776 -0.9714 -0.9714 -0.9714 3.5704
3.5704 3.5704 3.6351 3.6351 3.6351 6.6156 6.6156 6.8935
! total energy = -62.17698671 Ry
Harris-Foulkes estimate = -62.17698671 Ry
estimated scf accuracy < 5.5E-11 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.01170753 0.01169462 0.01170581
atom 2 type 1 force = 0.01170375 0.01170842 0.01172346
atom 3 type 1 force = 0.01171630 0.01172788 0.01171109
atom 4 type 1 force = 0.01172131 0.01171785 0.01170892
atom 5 type 1 force = -0.01172411 -0.01172408 -0.01171401
atom 6 type 1 force = -0.01171923 -0.01171259 -0.01170578
atom 7 type 1 force = -0.01170681 -0.01170205 -0.01171054
atom 8 type 1 force = -0.01169874 -0.01171004 -0.01171895
Total force = 0.057378 Total SCF correction = 0.000007
Entering Dynamics: iteration = 84
time = 0.0813 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126796744 -0.126799361 -0.126798106
Si 0.373203466 0.373202680 -0.126792244
Si 0.373207767 -0.126789415 0.373205833
Si -0.126793677 0.373206922 0.373205287
Si 0.126789525 0.126791694 0.126792789
Si 0.626792306 0.626793937 0.126796311
Si 0.626797162 0.126799096 0.626797177
Si 0.126800193 0.626794448 0.626792953
kinetic energy (Ekin) = 0.00120666 Ry
temperature = 18.14446891 K
Ekin + Etot (const) = -62.17578005 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 12.61 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.94E-13, avg # of iterations = 7.0
total cpu time spent up to now is 12.68 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2229 -1.0814 -1.0813 -1.0813 -0.9682 -0.9681 -0.9681 3.5682
3.5682 3.5682 3.6375 3.6375 3.6375 6.6094 6.6094 6.9062
! total energy = -62.17664941 Ry
Harris-Foulkes estimate = -62.17664941 Ry
estimated scf accuracy < 2.5E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.01247246 0.01246332 0.01247208
atom 2 type 1 force = 0.01246949 0.01246878 0.01249082
atom 3 type 1 force = 0.01248170 0.01249891 0.01247529
atom 4 type 1 force = 0.01248503 0.01247753 0.01247084
atom 5 type 1 force = -0.01248977 -0.01249527 -0.01248044
atom 6 type 1 force = -0.01248605 -0.01247388 -0.01247170
atom 7 type 1 force = -0.01247287 -0.01246985 -0.01247459
atom 8 type 1 force = -0.01246000 -0.01246953 -0.01248230
Total force = 0.061126 Total SCF correction = 0.000059
Entering Dynamics: iteration = 85
time = 0.0822 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126891820 -0.126894731 -0.126893297
Si 0.373108338 0.373107560 -0.126887022
Si 0.373112877 -0.126884050 0.373110857
Si -0.126888551 0.373112073 0.373110264
Si 0.126884155 0.126886453 0.126887641
Si 0.626887156 0.626888879 0.126891381
Si 0.626892320 0.126894344 0.626892337
Si 0.126895524 0.626889472 0.626887838
kinetic energy (Ekin) = 0.00087024 Ry
temperature = 13.08566885 K
Ekin + Etot (const) = -62.17577917 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 12.71 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.05E-11, avg # of iterations = 5.0
total cpu time spent up to now is 12.77 secs
total energy = -62.17635243 Ry
Harris-Foulkes estimate = -62.17635249 Ry
estimated scf accuracy < 0.00000009 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.71E-10, avg # of iterations = 4.0
total cpu time spent up to now is 12.81 secs
total energy = -62.17635243 Ry
Harris-Foulkes estimate = -62.17635254 Ry
estimated scf accuracy < 0.00000032 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.71E-10, avg # of iterations = 4.0
total cpu time spent up to now is 12.84 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2230 -1.0844 -1.0844 -1.0844 -0.9655 -0.9655 -0.9655 3.5664
3.5664 3.5664 3.6395 3.6395 3.6395 6.6043 6.6043 6.9168
! total energy = -62.17635247 Ry
Harris-Foulkes estimate = -62.17635247 Ry
estimated scf accuracy < 3.6E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.01310782 0.01308980 0.01310479
atom 2 type 1 force = 0.01310053 0.01310811 0.01312487
atom 3 type 1 force = 0.01311537 0.01312943 0.01310994
atom 4 type 1 force = 0.01311987 0.01311649 0.01310335
atom 5 type 1 force = -0.01312412 -0.01312682 -0.01311324
atom 6 type 1 force = -0.01312264 -0.01311169 -0.01310343
atom 7 type 1 force = -0.01310538 -0.01309836 -0.01310770
atom 8 type 1 force = -0.01309145 -0.01310696 -0.01311857
Total force = 0.064230 Total SCF correction = 0.000020
Entering Dynamics: iteration = 86
time = 0.0832 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126966777 -0.126970009 -0.126968372
Si 0.373033319 0.373032561 -0.126961653
Si 0.373038119 -0.126958531 0.373036005
Si -0.126963288 0.373037357 0.373035353
Si 0.126958640 0.126961063 0.126962364
Si 0.626961864 0.626963696 0.126966338
Si 0.626967362 0.126969486 0.626967378
Si 0.126970761 0.626964377 0.626962587
kinetic energy (Ekin) = 0.00057407 Ry
temperature = 8.63219276 K
Ekin + Etot (const) = -62.17577841 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 12.88 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.45E-11, avg # of iterations = 5.0
total cpu time spent up to now is 12.93 secs
total energy = -62.17610809 Ry
Harris-Foulkes estimate = -62.17610811 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.04E-11, avg # of iterations = 6.0
total cpu time spent up to now is 12.98 secs
total energy = -62.17610809 Ry
Harris-Foulkes estimate = -62.17610812 Ry
estimated scf accuracy < 0.00000008 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.04E-11, avg # of iterations = 4.0
total cpu time spent up to now is 13.01 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2232 -1.0868 -1.0868 -1.0868 -0.9634 -0.9634 -0.9634 3.5649
3.5649 3.5649 3.6411 3.6411 3.6411 6.6003 6.6003 6.9252
! total energy = -62.17610810 Ry
Harris-Foulkes estimate = -62.17610810 Ry
estimated scf accuracy < 7.0E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.01360424 0.01358568 0.01360224
atom 2 type 1 force = 0.01359593 0.01360420 0.01362236
atom 3 type 1 force = 0.01361352 0.01362795 0.01360798
atom 4 type 1 force = 0.01362028 0.01361587 0.01360165
atom 5 type 1 force = -0.01362377 -0.01362792 -0.01360990
atom 6 type 1 force = -0.01361948 -0.01360619 -0.01359934
atom 7 type 1 force = -0.01360142 -0.01359725 -0.01360711
atom 8 type 1 force = -0.01358931 -0.01360235 -0.01361787
Total force = 0.066668 Total SCF correction = 0.000028
Entering Dynamics: iteration = 87
time = 0.0842 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.127020852 -0.127024434 -0.127022569
Si 0.372979169 0.372978444 -0.127015375
Si 0.372984256 -0.127012095 0.372982040
Si -0.127017118 0.372983541 0.372981320
Si 0.127012213 0.127014755 0.127016197
Si 0.627015666 0.627017628 0.127020421
Si 0.627021526 0.127023757 0.627021532
Si 0.127025139 0.627018404 0.627016434
kinetic energy (Ekin) = 0.00033032 Ry
temperature = 4.96698331 K
Ekin + Etot (const) = -62.17577778 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 13.04 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.10E-12, avg # of iterations = 7.0
total cpu time spent up to now is 13.10 secs
total energy = -62.17592626 Ry
Harris-Foulkes estimate = -62.17592627 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.27E-11, avg # of iterations = 6.0
total cpu time spent up to now is 13.15 secs
total energy = -62.17592626 Ry
Harris-Foulkes estimate = -62.17592628 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.27E-11, avg # of iterations = 5.0
total cpu time spent up to now is 13.18 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2233 -1.0886 -1.0886 -1.0885 -0.9619 -0.9619 -0.9619 3.5639
3.5639 3.5639 3.6422 3.6422 3.6422 6.5973 6.5973 6.9312
! total energy = -62.17592627 Ry
Harris-Foulkes estimate = -62.17592627 Ry
estimated scf accuracy < 1.5E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.01395928 0.01394324 0.01395833
atom 2 type 1 force = 0.01395585 0.01396107 0.01398163
atom 3 type 1 force = 0.01397236 0.01398684 0.01396460
atom 4 type 1 force = 0.01397737 0.01397352 0.01396048
atom 5 type 1 force = -0.01398369 -0.01398182 -0.01396793
atom 6 type 1 force = -0.01397629 -0.01396749 -0.01395763
atom 7 type 1 force = -0.01395735 -0.01395192 -0.01396431
atom 8 type 1 force = -0.01394754 -0.01396345 -0.01397518
Total force = 0.068420 Total SCF correction = 0.000013
Entering Dynamics: iteration = 88
time = 0.0851 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.127053500 -0.127057457 -0.127055340
Si 0.372946441 0.372945756 -0.127047636
Si 0.372951840 -0.127044189 0.372949510
Si -0.127049494 0.372951173 0.372948716
Si 0.127044322 0.127046985 0.127048590
Si 0.627048016 0.627050121 0.127053079
Si 0.627054267 0.127056614 0.627054252
Si 0.127058108 0.627050997 0.627048829
kinetic energy (Ekin) = 0.00014895 Ry
temperature = 2.23975842 K
Ekin + Etot (const) = -62.17577732 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 13.22 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.84E-12, avg # of iterations = 7.0
total cpu time spent up to now is 13.28 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2234 -1.0896 -1.0896 -1.0896 -0.9610 -0.9610 -0.9610 3.5633
3.5633 3.5633 3.6429 3.6429 3.6429 6.5956 6.5956 6.9348
! total energy = -62.17581437 Ry
Harris-Foulkes estimate = -62.17581437 Ry
estimated scf accuracy < 5.3E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.01417718 0.01416118 0.01417291
atom 2 type 1 force = 0.01416506 0.01416965 0.01419710
atom 3 type 1 force = 0.01418648 0.01421065 0.01418176
atom 4 type 1 force = 0.01419703 0.01418427 0.01417425
atom 5 type 1 force = -0.01419567 -0.01420648 -0.01418473
atom 6 type 1 force = -0.01419392 -0.01417374 -0.01416880
atom 7 type 1 force = -0.01417772 -0.01417331 -0.01417969
atom 8 type 1 force = -0.01415844 -0.01417223 -0.01419278
Total force = 0.069475 Total SCF correction = 0.000088
Entering Dynamics: iteration = 89
time = 0.0861 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.127064387 -0.127068743 -0.127066357
Si 0.372935454 0.372934818 -0.127058105
Si 0.372941199 -0.127054471 0.372938749
Si -0.127060078 0.372940577 0.372937868
Si 0.127054642 0.127057410 0.127059210
Si 0.627058579 0.627060858 0.127063989
Si 0.627065246 0.127067714 0.627065207
Si 0.127069345 0.627061837 0.627059439
kinetic energy (Ekin) = 0.00003734 Ry
temperature = 0.56144955 K
Ekin + Etot (const) = -62.17577703 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 13.32 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.78E-11, avg # of iterations = 6.0
total cpu time spent up to now is 13.38 secs
total energy = -62.17577690 Ry
Harris-Foulkes estimate = -62.17577697 Ry
estimated scf accuracy < 0.00000009 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.88E-10, avg # of iterations = 6.0
total cpu time spent up to now is 13.43 secs
total energy = -62.17577690 Ry
Harris-Foulkes estimate = -62.17577701 Ry
estimated scf accuracy < 0.00000034 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.88E-10, avg # of iterations = 5.0
total cpu time spent up to now is 13.46 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2234 -1.0900 -1.0899 -1.0899 -0.9607 -0.9607 -0.9607 3.5630
3.5630 3.5631 3.6432 3.6432 3.6432 6.5950 6.5950 6.9360
! total energy = -62.17577695 Ry
Harris-Foulkes estimate = -62.17577695 Ry
estimated scf accuracy < 2.3E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.01424177 0.01422075 0.01424112
atom 2 type 1 force = 0.01423734 0.01424861 0.01427055
atom 3 type 1 force = 0.01426257 0.01427549 0.01425351
atom 4 type 1 force = 0.01426881 0.01426572 0.01424553
atom 5 type 1 force = -0.01426479 -0.01427355 -0.01425187
atom 6 type 1 force = -0.01426951 -0.01425289 -0.01424048
atom 7 type 1 force = -0.01424918 -0.01423673 -0.01425213
atom 8 type 1 force = -0.01422702 -0.01424740 -0.01426624
Total force = 0.069823 Total SCF correction = 0.000052
Entering Dynamics: iteration = 90
time = 0.0871 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.127053414 -0.127058201 -0.127055515
Si 0.372946322 0.372945751 -0.127046669
Si 0.372952451 -0.127042841 0.372949865
Si -0.127048760 0.372951878 0.372948887
Si 0.127043065 0.127045925 0.127047954
Si 0.627047239 0.627049717 0.127053041
Si 0.627054353 0.127056963 0.627054285
Si 0.127058744 0.627050808 0.627048151
kinetic energy (Ekin) = 0.00000001 Ry
temperature = 0.00012249 K
Ekin + Etot (const) = -62.17577694 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 13.50 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.86E-11, avg # of iterations = 5.0
total cpu time spent up to now is 13.56 secs
total energy = -62.17581548 Ry
Harris-Foulkes estimate = -62.17581552 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.67E-10, avg # of iterations = 7.0
total cpu time spent up to now is 13.60 secs
total energy = -62.17581548 Ry
Harris-Foulkes estimate = -62.17581555 Ry
estimated scf accuracy < 0.00000020 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.67E-10, avg # of iterations = 5.0
total cpu time spent up to now is 13.64 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2234 -1.0896 -1.0896 -1.0896 -0.9610 -0.9610 -0.9610 3.5633
3.5633 3.5633 3.6429 3.6429 3.6429 6.5956 6.5956 6.9348
! total energy = -62.17581551 Ry
Harris-Foulkes estimate = -62.17581551 Ry
estimated scf accuracy < 2.2E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.01416930 0.01414517 0.01416842
atom 2 type 1 force = 0.01416263 0.01417660 0.01419659
atom 3 type 1 force = 0.01419168 0.01420091 0.01418182
atom 4 type 1 force = 0.01419334 0.01419434 0.01417039
atom 5 type 1 force = -0.01419204 -0.01420610 -0.01417651
atom 6 type 1 force = -0.01419721 -0.01417480 -0.01416897
atom 7 type 1 force = -0.01417348 -0.01416524 -0.01417841
atom 8 type 1 force = -0.01415422 -0.01417088 -0.01419333
Total force = 0.069464 Total SCF correction = 0.000049
Entering Dynamics: iteration = 91
time = 0.0880 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.127020692 -0.127025947 -0.127022925
Si 0.372978928 0.372978443 -0.127013443
Si 0.372985486 -0.127009414 0.372982750
Si -0.127015656 0.372984967 0.372981656
Si 0.127009705 0.127012635 0.127014939
Si 0.627014107 0.627016819 0.127020345
Si 0.627021704 0.127024468 0.627021601
Si 0.127026417 0.627018028 0.627015077
kinetic energy (Ekin) = 0.00003847 Ry
temperature = 0.57850821 K
Ekin + Etot (const) = -62.17577704 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 13.67 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.63E-12, avg # of iterations = 7.0
total cpu time spent up to now is 13.74 secs
total energy = -62.17592847 Ry
Harris-Foulkes estimate = -62.17592851 Ry
estimated scf accuracy < 0.00000007 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.24E-10, avg # of iterations = 6.0
total cpu time spent up to now is 13.78 secs
total energy = -62.17592847 Ry
Harris-Foulkes estimate = -62.17592854 Ry
estimated scf accuracy < 0.00000018 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.24E-10, avg # of iterations = 6.0
total cpu time spent up to now is 13.82 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2233 -1.0885 -1.0885 -1.0885 -0.9619 -0.9619 -0.9619 3.5639
3.5639 3.5639 3.6422 3.6422 3.6422 6.5974 6.5974 6.9311
! total energy = -62.17592850 Ry
Harris-Foulkes estimate = -62.17592850 Ry
estimated scf accuracy < 7.8E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.01395353 0.01393212 0.01394859
atom 2 type 1 force = 0.01394479 0.01395400 0.01398374
atom 3 type 1 force = 0.01396898 0.01399418 0.01396197
atom 4 type 1 force = 0.01398018 0.01396724 0.01395368
atom 5 type 1 force = -0.01398145 -0.01398458 -0.01396760
atom 6 type 1 force = -0.01397820 -0.01396236 -0.01394584
atom 7 type 1 force = -0.01395203 -0.01394078 -0.01395736
atom 8 type 1 force = -0.01393581 -0.01395982 -0.01397718
Total force = 0.068399 Total SCF correction = 0.000029
Entering Dynamics: iteration = 92
time = 0.0890 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126966552 -0.126972308 -0.126968924
Si 0.373032939 0.373032555 -0.126958752
Si 0.373039963 -0.126954506 0.373037066
Si -0.126961094 0.373039495 0.373035844
Si 0.126954884 0.126957880 0.126960483
Si 0.626959520 0.626962490 0.126966242
Si 0.626967640 0.126970575 0.626967493
Si 0.126972700 0.626963820 0.626960549
kinetic energy (Ekin) = 0.00015117 Ry
temperature = 2.27318550 K
Ekin + Etot (const) = -62.17577732 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 13.85 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 9.87E-11, avg # of iterations = 6.0
total cpu time spent up to now is 13.91 secs
total energy = -62.17611128 Ry
Harris-Foulkes estimate = -62.17611135 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.24E-10, avg # of iterations = 5.0
total cpu time spent up to now is 13.95 secs
total energy = -62.17611128 Ry
Harris-Foulkes estimate = -62.17611139 Ry
estimated scf accuracy < 0.00000031 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.24E-10, avg # of iterations = 5.0
total cpu time spent up to now is 13.99 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2232 -1.0868 -1.0868 -1.0868 -0.9634 -0.9634 -0.9634 3.5649
3.5650 3.5650 3.6411 3.6411 3.6411 6.6003 6.6003 6.9251
! total energy = -62.17611133 Ry
Harris-Foulkes estimate = -62.17611133 Ry
estimated scf accuracy < 1.0E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.01358969 0.01357464 0.01359408
atom 2 type 1 force = 0.01358996 0.01359056 0.01362239
atom 3 type 1 force = 0.01361287 0.01363192 0.01359739
atom 4 type 1 force = 0.01361554 0.01361103 0.01359413
atom 5 type 1 force = -0.01362421 -0.01361944 -0.01360655
atom 6 type 1 force = -0.01361815 -0.01360641 -0.01359259
atom 7 type 1 force = -0.01359121 -0.01358391 -0.01359902
atom 8 type 1 force = -0.01357449 -0.01359839 -0.01360983
Total force = 0.066636 Total SCF correction = 0.000037
Entering Dynamics: iteration = 93
time = 0.0900 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126891553 -0.126897833 -0.126894058
Si 0.373107809 0.373107527 -0.126883152
Si 0.373115335 -0.126878674 0.373112253
Si -0.126885632 0.373114915 0.373110897
Si 0.126879151 0.126882219 0.126885143
Si 0.626884029 0.626887275 0.126891275
Si 0.626892714 0.126895832 0.626892511
Si 0.126898146 0.626888739 0.626885131
kinetic energy (Ekin) = 0.00033354 Ry
temperature = 5.01542212 K
Ekin + Etot (const) = -62.17577779 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 14.02 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 4.16E-11, avg # of iterations = 7.0
total cpu time spent up to now is 14.08 secs
total energy = -62.17635654 Ry
Harris-Foulkes estimate = -62.17635659 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.90E-10, avg # of iterations = 6.0
total cpu time spent up to now is 14.13 secs
total energy = -62.17635654 Ry
Harris-Foulkes estimate = -62.17635662 Ry
estimated scf accuracy < 0.00000022 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.90E-10, avg # of iterations = 6.0
total cpu time spent up to now is 14.17 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2230 -1.0844 -1.0844 -1.0843 -0.9655 -0.9655 -0.9655 3.5664
3.5664 3.5664 3.6395 3.6395 3.6395 6.6044 6.6044 6.9167
! total energy = -62.17635657 Ry
Harris-Foulkes estimate = -62.17635657 Ry
estimated scf accuracy < 4.2E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.01308935 0.01307152 0.01309253
atom 2 type 1 force = 0.01308692 0.01309193 0.01312372
atom 3 type 1 force = 0.01311521 0.01313404 0.01309873
atom 4 type 1 force = 0.01311851 0.01311214 0.01309427
atom 5 type 1 force = -0.01312908 -0.01312571 -0.01310474
atom 6 type 1 force = -0.01311683 -0.01310618 -0.01308967
atom 7 type 1 force = -0.01308823 -0.01307964 -0.01309804
atom 8 type 1 force = -0.01307586 -0.01309810 -0.01311680
Total force = 0.064188 Total SCF correction = 0.000020
Entering Dynamics: iteration = 94
time = 0.0910 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126796462 -0.126803294 -0.126799095
Si 0.373202768 0.373202594 -0.126787408
Si 0.373210837 -0.126782682 0.373207545
Si -0.126790034 0.373210461 0.373206050
Si 0.126783266 0.126786411 0.126789687
Si 0.626788405 0.626791943 0.126796217
Si 0.626797699 0.126801012 0.626797424
Si 0.126803522 0.626793553 0.626789579
kinetic energy (Ekin) = 0.00057816 Ry
temperature = 8.69367680 K
Ekin + Etot (const) = -62.17577842 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 14.20 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.64E-11, avg # of iterations = 7.0
total cpu time spent up to now is 14.27 secs
total energy = -62.17665420 Ry
Harris-Foulkes estimate = -62.17665422 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.72E-11, avg # of iterations = 6.0
total cpu time spent up to now is 14.32 secs
total energy = -62.17665420 Ry
Harris-Foulkes estimate = -62.17665423 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.72E-11, avg # of iterations = 5.0
total cpu time spent up to now is 14.36 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2229 -1.0813 -1.0813 -1.0813 -0.9682 -0.9682 -0.9682 3.5682
3.5683 3.5683 3.6375 3.6375 3.6375 6.6095 6.6095 6.9061
! total energy = -62.17665421 Ry
Harris-Foulkes estimate = -62.17665421 Ry
estimated scf accuracy < 5.9E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.01245141 0.01243454 0.01245578
atom 2 type 1 force = 0.01245480 0.01245466 0.01248472
atom 3 type 1 force = 0.01248026 0.01250040 0.01246727
atom 4 type 1 force = 0.01248010 0.01247707 0.01245970
atom 5 type 1 force = -0.01249312 -0.01248805 -0.01246926
atom 6 type 1 force = -0.01248237 -0.01246931 -0.01245360
atom 7 type 1 force = -0.01245093 -0.01244368 -0.01246227
atom 8 type 1 force = -0.01244016 -0.01246563 -0.01248235
Total force = 0.061074 Total SCF correction = 0.000026
Entering Dynamics: iteration = 95
time = 0.0919 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126682259 -0.126689668 -0.126685013
Si 0.373316843 0.373316779 -0.126672500
Si 0.373325497 -0.126667502 0.373321975
Si -0.126675280 0.373325159 0.373320327
Si 0.126668204 0.126671435 0.126675092
Si 0.626673621 0.626677472 0.126682043
Si 0.626683572 0.126687092 0.626683209
Si 0.126689803 0.626679234 0.626674868
kinetic energy (Ekin) = 0.00087503 Ry
temperature = 13.15770483 K
Ekin + Etot (const) = -62.17577918 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 14.39 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.67E-12, avg # of iterations = 6.0
total cpu time spent up to now is 14.46 secs
total energy = -62.17699201 Ry
Harris-Foulkes estimate = -62.17699202 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.97E-11, avg # of iterations = 5.0
total cpu time spent up to now is 14.50 secs
total energy = -62.17699201 Ry
Harris-Foulkes estimate = -62.17699203 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.97E-11, avg # of iterations = 5.0
total cpu time spent up to now is 14.54 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2227 -1.0776 -1.0776 -1.0776 -0.9714 -0.9714 -0.9714 3.5705
3.5705 3.5705 3.6351 3.6351 3.6351 6.6157 6.6157 6.8933
! total energy = -62.17699202 Ry
Harris-Foulkes estimate = -62.17699202 Ry
estimated scf accuracy < 6.7E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.01168423 0.01166610 0.01168668
atom 2 type 1 force = 0.01168336 0.01168294 0.01171933
atom 3 type 1 force = 0.01171326 0.01173843 0.01169989
atom 4 type 1 force = 0.01171823 0.01171187 0.01169354
atom 5 type 1 force = -0.01173107 -0.01172440 -0.01170341
atom 6 type 1 force = -0.01171381 -0.01170131 -0.01168432
atom 7 type 1 force = -0.01168282 -0.01167683 -0.01169617
atom 8 type 1 force = -0.01167139 -0.01169679 -0.01171554
Total force = 0.057317 Total SCF correction = 0.000025
Entering Dynamics: iteration = 96
time = 0.0929 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126550121 -0.126558136 -0.126552993
Si 0.373448852 0.373448896 -0.126539604
Si 0.373458135 -0.126534305 0.373454363
Si -0.126542540 0.373457834 0.373452553
Si 0.126535135 0.126538463 0.126542533
Si 0.626540857 0.626545040 0.126549934
Si 0.626551512 0.126555248 0.626551041
Si 0.126558169 0.626546960 0.626542173
kinetic energy (Ekin) = 0.00121196 Ry
temperature = 18.22409581 K
Ekin + Etot (const) = -62.17578006 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 14.57 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.22E-11, avg # of iterations = 6.0
total cpu time spent up to now is 14.63 secs
total energy = -62.17735601 Ry
Harris-Foulkes estimate = -62.17735603 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.36E-11, avg # of iterations = 6.0
total cpu time spent up to now is 14.68 secs
total energy = -62.17735601 Ry
Harris-Foulkes estimate = -62.17735604 Ry
estimated scf accuracy < 0.00000007 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.36E-11, avg # of iterations = 4.0
total cpu time spent up to now is 14.71 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2224 -1.0733 -1.0733 -1.0733 -0.9752 -0.9752 -0.9752 3.5730
3.5730 3.5730 3.6323 3.6323 3.6323 6.6229 6.6229 6.8786
! total energy = -62.17735602 Ry
Harris-Foulkes estimate = -62.17735602 Ry
estimated scf accuracy < 6.2E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.01078871 0.01077095 0.01079273
atom 2 type 1 force = 0.01079277 0.01079326 0.01083191
atom 3 type 1 force = 0.01082567 0.01084557 0.01080485
atom 4 type 1 force = 0.01082439 0.01082179 0.01080175
atom 5 type 1 force = -0.01084028 -0.01083312 -0.01081456
atom 6 type 1 force = -0.01082288 -0.01081066 -0.01079045
atom 7 type 1 force = -0.01079314 -0.01078280 -0.01080376
atom 8 type 1 force = -0.01077524 -0.01080498 -0.01082248
Total force = 0.052948 Total SCF correction = 0.000026
Entering Dynamics: iteration = 97
time = 0.0939 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126401423 -0.126410071 -0.126404407
Si 0.373597427 0.373597581 -0.126390081
Si 0.373607390 -0.126384460 0.373603335
Si -0.126393184 0.373607119 0.373601360
Si 0.126385428 0.126388862 0.126393374
Si 0.626391480 0.626396014 0.126401262
Si 0.626402886 0.126406854 0.626402289
Si 0.126409995 0.626398101 0.626392867
kinetic energy (Ekin) = 0.00157501 Ry
temperature = 23.68322431 K
Ekin + Etot (const) = -62.17578101 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 14.75 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.51E-11, avg # of iterations = 6.0
total cpu time spent up to now is 14.81 secs
total energy = -62.17773102 Ry
Harris-Foulkes estimate = -62.17773104 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.53E-11, avg # of iterations = 6.0
total cpu time spent up to now is 14.86 secs
total energy = -62.17773102 Ry
Harris-Foulkes estimate = -62.17773104 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.53E-11, avg # of iterations = 5.0
total cpu time spent up to now is 14.89 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2222 -1.0685 -1.0685 -1.0685 -0.9795 -0.9795 -0.9795 3.5759
3.5759 3.5759 3.6293 3.6293 3.6293 6.6310 6.6310 6.8621
! total energy = -62.17773103 Ry
Harris-Foulkes estimate = -62.17773103 Ry
estimated scf accuracy < 4.6E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00978060 0.00976118 0.00977940
atom 2 type 1 force = 0.00978139 0.00978576 0.00982299
atom 3 type 1 force = 0.00981454 0.00983507 0.00979564
atom 4 type 1 force = 0.00981475 0.00980992 0.00979379
atom 5 type 1 force = -0.00983225 -0.00982403 -0.00980695
atom 6 type 1 force = -0.00981156 -0.00979974 -0.00978163
atom 7 type 1 force = -0.00978028 -0.00977259 -0.00979160
atom 8 type 1 force = -0.00976718 -0.00979556 -0.00981165
Total force = 0.048000 Total SCF correction = 0.000019
Entering Dynamics: iteration = 98
time = 0.0948 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126237713 -0.126247023 -0.126240810
Si 0.373761017 0.373761286 -0.126225481
Si 0.373771710 -0.126219519 0.373767344
Si -0.126228763 0.373771463 0.373765199
Si 0.126220628 0.126224182 0.126229162
Si 0.626227043 0.626231946 0.126237577
Si 0.626239248 0.126243459 0.626238508
Si 0.126246830 0.626234207 0.626228501
kinetic energy (Ekin) = 0.00194903 Ry
temperature = 29.30727282 K
Ekin + Etot (const) = -62.17578201 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 14.93 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.42E-12, avg # of iterations = 6.0
total cpu time spent up to now is 15.00 secs
total energy = -62.17810124 Ry
Harris-Foulkes estimate = -62.17810124 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.47E-11, avg # of iterations = 5.0
total cpu time spent up to now is 15.04 secs
total energy = -62.17810124 Ry
Harris-Foulkes estimate = -62.17810125 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.47E-11, avg # of iterations = 5.0
total cpu time spent up to now is 15.08 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2220 -1.0632 -1.0632 -1.0632 -0.9844 -0.9844 -0.9843 3.5790
3.5790 3.5790 3.6259 3.6259 3.6259 6.6399 6.6399 6.8439
! total energy = -62.17810124 Ry
Harris-Foulkes estimate = -62.17810124 Ry
estimated scf accuracy < 1.9E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00866157 0.00863860 0.00865891
atom 2 type 1 force = 0.00866035 0.00866607 0.00870417
atom 3 type 1 force = 0.00869509 0.00871833 0.00867785
atom 4 type 1 force = 0.00869650 0.00869057 0.00867265
atom 5 type 1 force = -0.00871168 -0.00870742 -0.00868910
atom 6 type 1 force = -0.00869816 -0.00868121 -0.00866285
atom 7 type 1 force = -0.00866150 -0.00864953 -0.00866877
atom 8 type 1 force = -0.00864217 -0.00867542 -0.00869286
Total force = 0.042515 Total SCF correction = 0.000014
Entering Dynamics: iteration = 99
time = 0.0958 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126060707 -0.126070715 -0.126063922
Si 0.373937899 0.373938293 -0.126047520
Si 0.373949377 -0.126041196 0.373944672
Si -0.126050994 0.373949145 0.373942350
Si 0.126042457 0.126046136 0.126051613
Si 0.626049256 0.626054552 0.126060594
Si 0.626062314 0.126066787 0.626061421
Si 0.126070399 0.626056997 0.626050791
kinetic energy (Ekin) = 0.00231824 Ry
temperature = 34.85911295 K
Ekin + Etot (const) = -62.17578300 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 15.11 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.72E-12, avg # of iterations = 6.0
total cpu time spent up to now is 15.18 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2218 -1.0574 -1.0574 -1.0574 -0.9897 -0.9896 -0.9896 3.5824
3.5824 3.5824 3.6224 3.6224 3.6224 6.6495 6.6495 6.8242
! total energy = -62.17845085 Ry
Harris-Foulkes estimate = -62.17845086 Ry
estimated scf accuracy < 9.5E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00744328 0.00741706 0.00743779
atom 2 type 1 force = 0.00743585 0.00743966 0.00748025
atom 3 type 1 force = 0.00747487 0.00750485 0.00746182
atom 4 type 1 force = 0.00748202 0.00747475 0.00745577
atom 5 type 1 force = -0.00750526 -0.00748965 -0.00746475
atom 6 type 1 force = -0.00746568 -0.00745930 -0.00743842
atom 7 type 1 force = -0.00743304 -0.00743137 -0.00745268
atom 8 type 1 force = -0.00743204 -0.00745599 -0.00747978
Total force = 0.036542 Total SCF correction = 0.000114
Entering Dynamics: iteration = 100
time = 0.0968 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.125872277 -0.125883022 -0.125875617
Si 0.374126195 0.374126719 -0.125858077
Si 0.374138517 -0.125851353 0.374133454
Si -0.125861740 0.374138302 0.374130946
Si 0.125852765 0.125856594 0.125862606
Si 0.625860008 0.625865710 0.125872194
Si 0.625873972 0.125878709 0.625872894
Si 0.125882560 0.625868342 0.625861601
kinetic energy (Ekin) = 0.00266690 Ry
temperature = 40.10188575 K
Ekin + Etot (const) = -62.17578395 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
second order wave-functions extrapolation
second order charge density extrapolation
total cpu time spent up to now is 15.19 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.74E-10, avg # of iterations = 5.0
total cpu time spent up to now is 15.25 secs
total energy = -62.17876459 Ry
Harris-Foulkes estimate = -62.17876482 Ry
estimated scf accuracy < 0.00000032 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.01E-09, avg # of iterations = 6.0
total cpu time spent up to now is 15.29 secs
total energy = -62.17876461 Ry
Harris-Foulkes estimate = -62.17876494 Ry
estimated scf accuracy < 0.00000093 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.01E-09, avg # of iterations = 5.0
total cpu time spent up to now is 15.33 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 437 PWs) bands (ev):
-5.2216 -1.0513 -1.0512 -1.0512 -0.9954 -0.9954 -0.9953 3.5859
3.5859 3.5860 3.6186 3.6186 3.6186 6.6598 6.6598 6.8033
! total energy = -62.17876475 Ry
Harris-Foulkes estimate = -62.17876475 Ry
estimated scf accuracy < 4.8E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00612307 0.00610908 0.00612900
atom 2 type 1 force = 0.00614540 0.00613530 0.00617058
atom 3 type 1 force = 0.00617774 0.00619006 0.00615068
atom 4 type 1 force = 0.00615669 0.00616693 0.00615027
atom 5 type 1 force = -0.00619320 -0.00617245 -0.00616217
atom 6 type 1 force = -0.00615801 -0.00614179 -0.00613467
atom 7 type 1 force = -0.00612998 -0.00613152 -0.00613951
atom 8 type 1 force = -0.00612171 -0.00615560 -0.00616417
Total force = 0.030131 Total SCF correction = 0.000075
The maximum number of steps has been reached.
End of molecular dynamics calculation
diffusion coefficients :
atom 1 D = 0.00000012 cm^2/s
atom 2 D = 0.00000012 cm^2/s
atom 3 D = 0.00000012 cm^2/s
atom 4 D = 0.00000012 cm^2/s
atom 5 D = 0.00000012 cm^2/s
atom 6 D = 0.00000012 cm^2/s
atom 7 D = 0.00000012 cm^2/s
atom 8 D = 0.00000012 cm^2/s
< D > = 0.00000012 cm^2/s
Writing output data file pwscf.save
PWSCF : 15.36s CPU time, 17.15s wall time
init_run : 0.03s CPU
electrons : 11.92s CPU ( 101 calls, 0.118 s avg)
update_pot : 0.94s CPU ( 100 calls, 0.009 s avg)
forces : 0.52s CPU ( 101 calls, 0.005 s avg)
Called by init_run:
wfcinit : 0.01s CPU
potinit : 0.00s CPU
Called by electrons:
c_bands : 10.07s CPU ( 350 calls, 0.029 s avg)
sum_band : 1.11s CPU ( 350 calls, 0.003 s avg)
v_of_rho : 0.43s CPU ( 351 calls, 0.001 s avg)
mix_rho : 0.13s CPU ( 350 calls, 0.000 s avg)
Called by c_bands:
init_us_2 : 0.14s CPU ( 701 calls, 0.000 s avg)
cegterg : 9.88s CPU ( 350 calls, 0.028 s avg)
Called by *egterg:
h_psi : 6.21s CPU ( 1851 calls, 0.003 s avg)
g_psi : 0.21s CPU ( 1500 calls, 0.000 s avg)
cdiaghg : 1.90s CPU ( 1650 calls, 0.001 s avg)
Called by h_psi:
add_vuspsi : 0.37s CPU ( 1851 calls, 0.000 s avg)
General routines
calbec : 0.49s CPU ( 2051 calls, 0.000 s avg)
cft3 : 0.37s CPU ( 1455 calls, 0.000 s avg)
cft3s : 5.47s CPU ( 40356 calls, 0.000 s avg)
davcio : 0.01s CPU ( 1912 calls, 0.000 s avg)
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