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Program PWSCF v.4.1a starts ...
Today is 11Jul2009 at 9:32:52
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
Waiting for input...
bravais-lattice index = 2
lattice parameter (a_0) = 10.1800 a.u.
unit-cell volume = 263.7445 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 4
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 = 50
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) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Si read from file Si.pz-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) = ( 0.1230000 0.1230000 0.1230000 )
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 ( 869 G-vectors) FFT grid: ( 15, 15, 15)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.01 Mb ( 113, 4)
NL pseudopotentials 0.01 Mb ( 113, 8)
Each V/rho on FFT grid 0.05 Mb ( 3375)
Each G-vector array 0.01 Mb ( 869)
G-vector shells 0.00 Mb ( 31)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.03 Mb ( 113, 16)
Each subspace H/S matrix 0.00 Mb ( 16, 16)
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)
Arrays for rho mixing 0.41 Mb ( 3375, 8)
Initial potential from superposition of free atoms
starting charge 7.99901, renormalised to 8.00000
Starting wfc are 8 atomic wfcs
total cpu time spent up to now is 0.03 secs
per-process dynamical memory: 1.1 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 0.04 secs
total energy = -14.43221844 Ry
Harris-Foulkes estimate = -14.55439923 Ry
estimated scf accuracy < 0.32475485 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.06E-03, avg # of iterations = 1.0
total cpu time spent up to now is 0.04 secs
total energy = -14.44690675 Ry
Harris-Foulkes estimate = -14.44918383 Ry
estimated scf accuracy < 0.01103534 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.38E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.04 secs
total energy = -14.44790295 Ry
Harris-Foulkes estimate = -14.44786774 Ry
estimated scf accuracy < 0.00018520 Ry
iteration # 4 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.32E-06, avg # of iterations = 2.0
total cpu time spent up to now is 0.05 secs
total energy = -14.44793712 Ry
Harris-Foulkes estimate = -14.44793646 Ry
estimated scf accuracy < 0.00000454 Ry
iteration # 5 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.68E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.05 secs
total energy = -14.44793733 Ry
Harris-Foulkes estimate = -14.44793732 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 6 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.59E-10, avg # of iterations = 2.0
52 2.000000 -2.000000 -2.000000 0.337334E-02 0.135243E-17
53 2.000000 2.000000 -2.000000 0.337334E-02 0.544651E-18
54 -2.000000 -2.000000 -2.000000 0.341651E-02 0.272897E-17
55 2.000000 -2.000000 2.000000 0.337334E-02 -0.227981E-17
56 -2.000000 2.000000 -2.000000 0.337334E-02 0.267519E-17
57 2.000000 2.000000 2.000000 0.341651E-02 -0.223218E-17
58 -2.000000 -2.000000 2.000000 0.337334E-02 -0.856575E-19
59 -2.000000 2.000000 2.000000 0.337334E-02 -0.603484E-20
total cpu time spent up to now is 0.05 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7638 7.1611 7.5135 7.5135
! total energy = -14.44793734 Ry
Harris-Foulkes estimate = -14.44793734 Ry
estimated scf accuracy < 5.0E-09 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.02329868 -0.02329868 -0.02329868
atom 2 type 1 force = 0.02329868 0.02329868 0.02329868
Total force = 0.057070 Total SCF correction = 0.000008
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 -0.123035762 -0.123035762 -0.123035762
Si 0.123035762 0.123035762 0.123035762
kinetic energy (Ekin) = 0.00000000 Ry
temperature = 0.00000000 K
Ekin + Etot (const) = -14.44793734 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 0.08 secs
per-process dynamical memory: 1.5 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 = 5.76E-10, avg # of iterations = 2.0
total cpu time spent up to now is 0.08 secs
total energy = -14.44798775 Ry
Harris-Foulkes estimate = -14.44798775 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.34E-10, avg # of iterations = 2.0
52 2.000000 -2.000000 -2.000000 0.337357E-02 0.101078E-17
53 2.000000 2.000000 -2.000000 0.337357E-02 0.881394E-18
54 -2.000000 -2.000000 -2.000000 0.341599E-02 0.309478E-17
55 2.000000 -2.000000 2.000000 0.337357E-02 -0.120262E-17
56 -2.000000 2.000000 -2.000000 0.337357E-02 0.166788E-17
57 2.000000 2.000000 2.000000 0.341599E-02 -0.254996E-17
58 -2.000000 -2.000000 2.000000 0.337357E-02 -0.454525E-18
59 -2.000000 2.000000 2.000000 0.337357E-02 0.815078E-19
total cpu time spent up to now is 0.08 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7638 7.1652 7.5112 7.5112
! total energy = -14.44798776 Ry
Harris-Foulkes estimate = -14.44798776 Ry
estimated scf accuracy < 2.9E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.02286616 -0.02286616 -0.02286616
atom 2 type 1 force = 0.02286616 0.02286616 0.02286616
Total force = 0.056010 Total SCF correction = 0.000009
Entering Dynamics: iteration = 2
time = 0.0019 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123106623 -0.123106623 -0.123106623
Si 0.123106623 0.123106623 0.123106623
kinetic energy (Ekin) = 0.00005655 Ry
temperature = 5.95210786 K
Ekin + Etot (const) = -14.44793121 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
first order charge density extrapolation
total cpu time spent up to now is 0.11 secs
per-process dynamical memory: 1.5 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 = 8.56E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.11 secs
total energy = -14.44808490 Ry
Harris-Foulkes estimate = -14.44808490 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.30E-10, avg # of iterations = 2.0
52 2.000000 -2.000000 -2.000000 0.337393E-02 0.154224E-17
53 2.000000 2.000000 -2.000000 0.337393E-02 -0.123853E-18
54 -2.000000 -2.000000 -2.000000 0.341490E-02 0.153931E-17
55 2.000000 -2.000000 2.000000 0.337393E-02 0.806488E-18
56 -2.000000 2.000000 -2.000000 0.337393E-02 -0.394746E-18
57 2.000000 2.000000 2.000000 0.341490E-02 -0.109479E-17
58 -2.000000 -2.000000 2.000000 0.337393E-02 0.569464E-18
59 -2.000000 2.000000 2.000000 0.337393E-02 -0.124918E-18
total cpu time spent up to now is 0.12 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7636 7.1735 7.5070 7.5070
! total energy = -14.44808491 Ry
Harris-Foulkes estimate = -14.44808491 Ry
estimated scf accuracy < 2.8E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.02201805 -0.02201805 -0.02201805
atom 2 type 1 force = 0.02201805 0.02201805 0.02201805
Total force = 0.053933 Total SCF correction = 0.000009
Entering Dynamics: iteration = 3
time = 0.0029 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123211279 -0.123211279 -0.123211279
Si 0.123211279 0.123211279 0.123211279
kinetic energy (Ekin) = 0.00015323 Ry
temperature = 16.12918148 K
Ekin + Etot (const) = -14.44793167 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 0.14 secs
per-process dynamical memory: 1.5 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 = 3.0
52 2.000000 -2.000000 -2.000000 0.337448E-02 0.117287E-17
53 2.000000 2.000000 -2.000000 0.337448E-02 -0.571268E-19
54 -2.000000 -2.000000 -2.000000 0.341332E-02 0.196277E-17
55 2.000000 -2.000000 2.000000 0.337448E-02 0.702607E-18
56 -2.000000 2.000000 -2.000000 0.337448E-02 -0.200993E-18
57 2.000000 2.000000 2.000000 0.341332E-02 -0.151164E-17
58 -2.000000 -2.000000 2.000000 0.337448E-02 0.498250E-18
59 -2.000000 2.000000 2.000000 0.337448E-02 0.269982E-18
total cpu time spent up to now is 0.14 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7634 7.1856 7.5008 7.5008
! total energy = -14.44822169 Ry
Harris-Foulkes estimate = -14.44822169 Ry
estimated scf accuracy < 1.9E-11 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.02077406 -0.02077406 -0.02077406
atom 2 type 1 force = 0.02077406 0.02077406 0.02077406
Total force = 0.050886 Total SCF correction = 0.000001
Entering Dynamics: iteration = 4
time = 0.0039 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123347823 -0.123347823 -0.123347823
Si 0.123347823 0.123347823 0.123347823
kinetic energy (Ekin) = 0.00028938 Ry
temperature = 30.46000005 K
Ekin + Etot (const) = -14.44793230 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 0.17 secs
per-process dynamical memory: 1.5 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 = 1.72E-10, avg # of iterations = 3.0
52 2.000000 -2.000000 -2.000000 0.337520E-02 0.285720E-17
53 2.000000 2.000000 -2.000000 0.337520E-02 -0.353759E-17
54 -2.000000 -2.000000 -2.000000 0.341119E-02 0.619429E-18
55 2.000000 -2.000000 2.000000 0.337520E-02 -0.104087E-17
56 -2.000000 2.000000 -2.000000 0.337520E-02 0.158719E-17
57 2.000000 2.000000 2.000000 0.341119E-02 -0.585925E-19
58 -2.000000 -2.000000 2.000000 0.337520E-02 0.396769E-17
59 -2.000000 2.000000 2.000000 0.337520E-02 -0.152858E-17
total cpu time spent up to now is 0.17 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7631 7.2015 7.4927 7.4927
! total energy = -14.44838817 Ry
Harris-Foulkes estimate = -14.44838817 Ry
estimated scf accuracy < 5.5E-11 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.01915107 -0.01915107 -0.01915107
atom 2 type 1 force = 0.01915107 0.01915107 0.01915107
Total force = 0.046910 Total SCF correction = 0.000004
Entering Dynamics: iteration = 5
time = 0.0048 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123513763 -0.123513763 -0.123513763
Si 0.123513763 0.123513763 0.123513763
kinetic energy (Ekin) = 0.00045511 Ry
temperature = 47.90448348 K
Ekin + Etot (const) = -14.44793305 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 0.20 secs
per-process dynamical memory: 1.5 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 = 2.21E-10, avg # of iterations = 3.0
52 2.000000 -2.000000 -2.000000 0.337608E-02 -0.264846E-17
53 2.000000 2.000000 -2.000000 0.337608E-02 0.111299E-16
54 -2.000000 -2.000000 -2.000000 0.340861E-02 0.776960E-17
55 2.000000 -2.000000 2.000000 0.337608E-02 0.539671E-17
56 -2.000000 2.000000 -2.000000 0.337608E-02 -0.498214E-17
57 2.000000 2.000000 2.000000 0.340861E-02 -0.732568E-17
58 -2.000000 -2.000000 2.000000 0.337608E-02 -0.106403E-16
59 -2.000000 2.000000 2.000000 0.337608E-02 0.401458E-17
total cpu time spent up to now is 0.20 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7627 7.2208 7.4828 7.4828
! total energy = -14.44857230 Ry
Harris-Foulkes estimate = -14.44857230 Ry
estimated scf accuracy < 3.2E-11 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.01718626 -0.01718626 -0.01718626
atom 2 type 1 force = 0.01718626 0.01718626 0.01718626
Total force = 0.042098 Total SCF correction = 0.000002
Entering Dynamics: iteration = 6
time = 0.0058 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123706082 -0.123706082 -0.123706082
Si 0.123706082 0.123706082 0.123706082
kinetic energy (Ekin) = 0.00063843 Ry
temperature = 67.19973368 K
Ekin + Etot (const) = -14.44793387 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 0.23 secs
per-process dynamical memory: 1.5 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 = 3.39E-10, avg # of iterations = 3.0
52 2.000000 -2.000000 -2.000000 0.337711E-02 0.190135E-16
53 2.000000 2.000000 -2.000000 0.337711E-02 -0.342840E-16
54 -2.000000 -2.000000 -2.000000 0.340556E-02 -0.191495E-16
55 2.000000 -2.000000 2.000000 0.337711E-02 -0.173142E-16
56 -2.000000 2.000000 -2.000000 0.337711E-02 0.177241E-16
57 2.000000 2.000000 2.000000 0.340556E-02 0.196266E-16
58 -2.000000 -2.000000 2.000000 0.337711E-02 0.345823E-16
59 -2.000000 2.000000 2.000000 0.337711E-02 -0.174052E-16
total cpu time spent up to now is 0.23 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7623 7.2432 7.4714 7.4714
! total energy = -14.44876086 Ry
Harris-Foulkes estimate = -14.44876086 Ry
estimated scf accuracy < 1.2E-10 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.01492226 -0.01492226 -0.01492226
atom 2 type 1 force = 0.01492226 0.01492226 0.01492226
Total force = 0.036552 Total SCF correction = 0.000006
Entering Dynamics: iteration = 7
time = 0.0068 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123921307 -0.123921307 -0.123921307
Si 0.123921307 0.123921307 0.123921307
kinetic energy (Ekin) = 0.00082616 Ry
temperature = 86.96043969 K
Ekin + Etot (const) = -14.44793470 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 0.26 secs
per-process dynamical memory: 1.5 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 = 7.81E-11, avg # of iterations = 3.0
52 2.000000 -2.000000 -2.000000 0.337827E-02 -0.735084E-16
53 2.000000 2.000000 -2.000000 0.337827E-02 0.121536E-15
54 -2.000000 -2.000000 -2.000000 0.340212E-02 0.731181E-16
55 2.000000 -2.000000 2.000000 0.337827E-02 0.788608E-16
56 -2.000000 2.000000 -2.000000 0.337827E-02 -0.784053E-16
57 2.000000 2.000000 2.000000 0.340212E-02 -0.727125E-16
58 -2.000000 -2.000000 2.000000 0.337827E-02 -0.121094E-15
59 -2.000000 2.000000 2.000000 0.337827E-02 0.748903E-16
total cpu time spent up to now is 0.26 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7620 7.2684 7.4586 7.4586
! total energy = -14.44894043 Ry
Harris-Foulkes estimate = -14.44894043 Ry
estimated scf accuracy < 3.9E-11 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.01240047 -0.01240047 -0.01240047
atom 2 type 1 force = 0.01240047 0.01240047 0.01240047
Total force = 0.030375 Total SCF correction = 0.000003
Entering Dynamics: iteration = 8
time = 0.0077 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.124155565 -0.124155565 -0.124155565
Si 0.124155565 0.124155565 0.124155565
kinetic energy (Ekin) = 0.00100495 Ry
temperature = 105.77887041 K
Ekin + Etot (const) = -14.44793548 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 0.29 secs
per-process dynamical memory: 1.5 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 = 1.20E-10, avg # of iterations = 3.0
52 2.000000 -2.000000 -2.000000 0.337955E-02 0.273393E-15
53 2.000000 2.000000 -2.000000 0.337955E-02 -0.401697E-15
54 -2.000000 -2.000000 -2.000000 0.339831E-02 -0.274308E-15
55 2.000000 -2.000000 2.000000 0.337955E-02 -0.279883E-15
56 -2.000000 2.000000 -2.000000 0.337955E-02 0.280325E-15
57 2.000000 2.000000 2.000000 0.339831E-02 0.274971E-15
58 -2.000000 -2.000000 2.000000 0.337955E-02 0.402111E-15
59 -2.000000 2.000000 2.000000 0.337955E-02 -0.271938E-15
total cpu time spent up to now is 0.29 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7617 7.2958 7.4447 7.4447
! total energy = -14.44909835 Ry
Harris-Foulkes estimate = -14.44909835 Ry
estimated scf accuracy < 2.0E-10 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00967605 -0.00967605 -0.00967605
atom 2 type 1 force = 0.00967605 0.00967605 0.00967605
Total force = 0.023701 Total SCF correction = 0.000008
Entering Dynamics: iteration = 9
time = 0.0087 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.124404676 -0.124404676 -0.124404676
Si 0.124404676 0.124404676 0.124404676
kinetic energy (Ekin) = 0.00116218 Ry
temperature = 122.32925677 K
Ekin + Etot (const) = -14.44793617 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 0.32 secs
per-process dynamical memory: 1.5 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 = 1.02E-10, avg # of iterations = 3.0
52 2.000000 -2.000000 -2.000000 0.338091E-02 -0.976190E-15
53 2.000000 2.000000 -2.000000 0.338091E-02 0.133258E-14
54 -2.000000 -2.000000 -2.000000 0.339424E-02 0.102632E-14
55 2.000000 -2.000000 2.000000 0.338091E-02 0.998076E-15
56 -2.000000 2.000000 -2.000000 0.338091E-02 -0.997621E-15
57 2.000000 2.000000 2.000000 0.339424E-02 -0.102590E-14
58 -2.000000 -2.000000 2.000000 0.338091E-02 -0.133207E-14
59 -2.000000 2.000000 2.000000 0.338091E-02 0.977510E-15
total cpu time spent up to now is 0.32 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7615 7.3250 7.4299 7.4299
! total energy = -14.44922365 Ry
Harris-Foulkes estimate = -14.44922365 Ry
estimated scf accuracy < 6.9E-11 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00679668 -0.00679668 -0.00679668
atom 2 type 1 force = 0.00679668 0.00679668 0.00679668
Total force = 0.016648 Total SCF correction = 0.000004
Entering Dynamics: iteration = 10
time = 0.0097 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.124664219 -0.124664219 -0.124664219
Si 0.124664219 0.124664219 0.124664219
kinetic energy (Ekin) = 0.00128695 Ry
temperature = 135.46189596 K
Ekin + Etot (const) = -14.44793670 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 0.35 secs
per-process dynamical memory: 1.5 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 = 1.50E-10, avg # of iterations = 3.0
52 2.000000 -2.000000 -2.000000 0.338236E-02 0.344606E-14
53 2.000000 2.000000 -2.000000 0.338236E-02 -0.440315E-14
54 -2.000000 -2.000000 -2.000000 0.338990E-02 -0.373534E-14
55 2.000000 -2.000000 2.000000 0.338236E-02 -0.350459E-14
56 -2.000000 2.000000 -2.000000 0.338236E-02 0.350510E-14
57 2.000000 2.000000 2.000000 0.338990E-02 0.373589E-14
58 -2.000000 -2.000000 2.000000 0.338236E-02 0.440352E-14
59 -2.000000 2.000000 2.000000 0.338236E-02 -0.344477E-14
total cpu time spent up to now is 0.35 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7613 7.3554 7.4147 7.4147
! total energy = -14.44930778 Ry
Harris-Foulkes estimate = -14.44930778 Ry
estimated scf accuracy < 3.7E-10 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00382046 -0.00382046 -0.00382046
atom 2 type 1 force = 0.00382046 0.00382046 0.00382046
Total force = 0.009358 Total SCF correction = 0.000011
Entering Dynamics: iteration = 11
time = 0.0106 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.124929626 -0.124929626 -0.124929626
Si 0.124929626 0.124929626 0.124929626
kinetic energy (Ekin) = 0.00137073 Ry
temperature = 144.28104595 K
Ekin + Etot (const) = -14.44793704 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 0.38 secs
per-process dynamical memory: 1.5 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 = 1.08E-10, avg # of iterations = 3.0
52 2.000000 -2.000000 -2.000000 0.338385E-02 -0.119784E-13
53 2.000000 2.000000 -2.000000 0.338385E-02 0.145360E-13
54 -2.000000 -2.000000 -2.000000 0.338546E-02 0.134168E-13
55 2.000000 -2.000000 2.000000 0.338385E-02 0.121393E-13
56 -2.000000 2.000000 -2.000000 0.338385E-02 -0.121390E-13
57 2.000000 2.000000 2.000000 0.338546E-02 -0.134162E-13
58 -2.000000 -2.000000 2.000000 0.338385E-02 -0.145355E-13
59 -2.000000 2.000000 2.000000 0.338385E-02 0.119799E-13
total cpu time spent up to now is 0.39 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7612 7.3866 7.3990 7.3990
! total energy = -14.44934517 Ry
Harris-Foulkes estimate = -14.44934517 Ry
estimated scf accuracy < 1.3E-10 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00079612 -0.00079612 -0.00079612
atom 2 type 1 force = 0.00079612 0.00079612 0.00079612
Total force = 0.001950 Total SCF correction = 0.000007
Entering Dynamics: iteration = 12
time = 0.0116 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.125196255 -0.125196255 -0.125196255
Si 0.125196255 0.125196255 0.125196255
kinetic energy (Ekin) = 0.00140799 Ry
temperature = 148.20257790 K
Ekin + Etot (const) = -14.44793718 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 0.41 secs
per-process dynamical memory: 1.5 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-10, avg # of iterations = 3.0
52 2.000000 -2.000000 -2.000000 0.338537E-02 0.410801E-13
53 2.000000 2.000000 -2.000000 0.338537E-02 -0.478387E-13
54 -2.000000 -2.000000 -2.000000 0.338088E-02 -0.475247E-13
55 2.000000 -2.000000 2.000000 0.338537E-02 -0.415029E-13
56 -2.000000 2.000000 -2.000000 0.338537E-02 0.415034E-13
57 2.000000 2.000000 2.000000 0.338088E-02 0.475251E-13
58 -2.000000 -2.000000 2.000000 0.338537E-02 0.478393E-13
59 -2.000000 2.000000 2.000000 0.338537E-02 -0.410788E-13
total cpu time spent up to now is 0.42 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7613 7.3834 7.3834 7.4179
! total energy = -14.44933357 Ry
Harris-Foulkes estimate = -14.44933357 Ry
estimated scf accuracy < 6.1E-10 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00221628 0.00221628 0.00221628
atom 2 type 1 force = -0.00221628 -0.00221628 -0.00221628
Total force = 0.005429 Total SCF correction = 0.000015
Entering Dynamics: iteration = 13
time = 0.0126 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.125459483 -0.125459483 -0.125459483
Si 0.125459483 0.125459483 0.125459483
kinetic energy (Ekin) = 0.00139648 Ry
temperature = 146.99063486 K
Ekin + Etot (const) = -14.44793710 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 0.44 secs
per-process dynamical memory: 1.5 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 = 9.68E-11, avg # of iterations = 3.0
52 2.000000 -2.000000 -2.000000 0.338687E-02 -0.139331E-12
53 2.000000 2.000000 -2.000000 0.338687E-02 0.157009E-12
54 -2.000000 -2.000000 -2.000000 0.337637E-02 0.166048E-12
55 2.000000 -2.000000 2.000000 0.338687E-02 0.140444E-12
56 -2.000000 2.000000 -2.000000 0.338687E-02 -0.140444E-12
57 2.000000 2.000000 2.000000 0.337637E-02 -0.166047E-12
58 -2.000000 -2.000000 2.000000 0.338687E-02 -0.157008E-12
59 -2.000000 2.000000 2.000000 0.338687E-02 0.139333E-12
total cpu time spent up to now is 0.45 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7614 7.3678 7.3678 7.4491
! total energy = -14.44927414 Ry
Harris-Foulkes estimate = -14.44927414 Ry
estimated scf accuracy < 2.7E-10 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00517308 0.00517308 0.00517308
atom 2 type 1 force = -0.00517308 -0.00517308 -0.00517308
Total force = 0.012671 Total SCF correction = 0.000011
Entering Dynamics: iteration = 14
time = 0.0135 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.125714770 -0.125714770 -0.125714770
Si 0.125714770 0.125714770 0.125714770
kinetic energy (Ekin) = 0.00133733 Ry
temperature = 140.76495569 K
Ekin + Etot (const) = -14.44793681 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 0.48 secs
per-process dynamical memory: 1.5 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-10, avg # of iterations = 3.0
52 2.000000 -2.000000 -2.000000 0.338837E-02 0.466514E-12
53 2.000000 2.000000 -2.000000 0.338837E-02 -0.512464E-12
54 -2.000000 -2.000000 -2.000000 0.337185E-02 -0.573150E-12
55 2.000000 -2.000000 2.000000 0.338837E-02 -0.469403E-12
56 -2.000000 2.000000 -2.000000 0.338837E-02 0.469403E-12
57 2.000000 2.000000 2.000000 0.337185E-02 0.573151E-12
58 -2.000000 -2.000000 2.000000 0.338837E-02 0.512464E-12
59 -2.000000 2.000000 2.000000 0.338837E-02 -0.466513E-12
total cpu time spent up to now is 0.48 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7616 7.3530 7.3530 7.4791
! total energy = -14.44917129 Ry
Harris-Foulkes estimate = -14.44917129 Ry
estimated scf accuracy < 9.4E-10 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00801545 0.00801545 0.00801545
atom 2 type 1 force = -0.00801545 -0.00801545 -0.00801545
Total force = 0.019634 Total SCF correction = 0.000019
Entering Dynamics: iteration = 15
time = 0.0145 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.125957754 -0.125957754 -0.125957754
Si 0.125957754 0.125957754 0.125957754
kinetic energy (Ekin) = 0.00123495 Ry
temperature = 129.98814033 K
Ekin + Etot (const) = -14.44793635 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 0.50 secs
per-process dynamical memory: 1.5 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 = 7.22E-11, avg # of iterations = 3.0
52 2.000000 -2.000000 -2.000000 0.338977E-02 -0.154754E-11
53 2.000000 2.000000 -2.000000 0.338977E-02 0.166520E-11
54 -2.000000 -2.000000 -2.000000 0.336760E-02 0.195064E-11
55 2.000000 -2.000000 2.000000 0.338977E-02 0.155495E-11
56 -2.000000 2.000000 -2.000000 0.338977E-02 -0.155495E-11
57 2.000000 2.000000 2.000000 0.336760E-02 -0.195064E-11
58 -2.000000 -2.000000 2.000000 0.338977E-02 -0.166520E-11
59 -2.000000 2.000000 2.000000 0.338977E-02 0.154754E-11
total cpu time spent up to now is 0.51 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7618 7.3387 7.3387 7.5080
! total energy = -14.44903233 Ry
Harris-Foulkes estimate = -14.44903233 Ry
estimated scf accuracy < 5.6E-10 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.01070864 0.01070864 0.01070864
atom 2 type 1 force = -0.01070864 -0.01070864 -0.01070864
Total force = 0.026231 Total SCF correction = 0.000016
Entering Dynamics: iteration = 16
time = 0.0155 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126184300 -0.126184300 -0.126184300
Si 0.126184300 0.126184300 0.126184300
kinetic energy (Ekin) = 0.00109659 Ry
temperature = 115.42510888 K
Ekin + Etot (const) = -14.44793574 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 0.54 secs
per-process dynamical memory: 1.5 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-10, avg # of iterations = 3.0
52 2.000000 -2.000000 -2.000000 0.339113E-02 0.505995E-11
53 2.000000 2.000000 -2.000000 0.339113E-02 -0.535999E-11
54 -2.000000 -2.000000 -2.000000 0.336348E-02 -0.655217E-11
55 2.000000 -2.000000 2.000000 0.339113E-02 -0.507886E-11
56 -2.000000 2.000000 -2.000000 0.339113E-02 0.507887E-11
57 2.000000 2.000000 2.000000 0.336348E-02 0.655217E-11
58 -2.000000 -2.000000 2.000000 0.339113E-02 0.535999E-11
59 -2.000000 2.000000 2.000000 0.339113E-02 -0.505995E-11
total cpu time spent up to now is 0.54 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7621 7.3256 7.3256 7.5347
! total energy = -14.44886691 Ry
Harris-Foulkes estimate = -14.44886691 Ry
estimated scf accuracy < 1.4E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.01319706 0.01319706 0.01319706
atom 2 type 1 force = -0.01319706 -0.01319706 -0.01319706
Total force = 0.032326 Total SCF correction = 0.000024
Entering Dynamics: iteration = 17
time = 0.0164 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126390590 -0.126390590 -0.126390590
Si 0.126390590 0.126390590 0.126390590
kinetic energy (Ekin) = 0.00093189 Ry
temperature = 98.08907713 K
Ekin + Etot (const) = -14.44793502 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 0.57 secs
per-process dynamical memory: 1.5 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 = 4.47E-11, avg # of iterations = 3.0
52 2.000000 -2.000000 -2.000000 0.339234E-02 -0.163874E-10
53 2.000000 2.000000 -2.000000 0.339234E-02 0.171361E-10
54 -2.000000 -2.000000 -2.000000 0.335982E-02 0.216494E-10
55 2.000000 -2.000000 2.000000 0.339234E-02 0.164346E-10
56 -2.000000 2.000000 -2.000000 0.339234E-02 -0.164346E-10
57 2.000000 2.000000 2.000000 0.335982E-02 -0.216494E-10
58 -2.000000 -2.000000 2.000000 0.339234E-02 -0.171361E-10
59 -2.000000 2.000000 2.000000 0.339234E-02 0.163874E-10
total cpu time spent up to now is 0.57 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7625 7.3134 7.3134 7.5593
! total energy = -14.44868637 Ry
Harris-Foulkes estimate = -14.44868637 Ry
estimated scf accuracy < 1.1E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.01545772 0.01545772 0.01545772
atom 2 type 1 force = -0.01545772 -0.01545772 -0.01545772
Total force = 0.037864 Total SCF correction = 0.000022
Entering Dynamics: iteration = 18
time = 0.0174 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126573153 -0.126573153 -0.126573153
Si 0.126573153 0.126573153 0.126573153
kinetic energy (Ekin) = 0.00075212 Ry
temperature = 79.16695171 K
Ekin + Etot (const) = -14.44793425 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 0.60 secs
per-process dynamical memory: 1.5 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 = 3.73E-10, avg # of iterations = 3.0
52 2.000000 -2.000000 -2.000000 0.339345E-02 0.416788E-10
53 2.000000 2.000000 -2.000000 0.339345E-02 -0.433878E-10
54 -2.000000 -2.000000 -2.000000 0.335642E-02 -0.755558E-10
55 2.000000 -2.000000 2.000000 0.339345E-02 -0.417864E-10
56 -2.000000 2.000000 -2.000000 0.339345E-02 0.417864E-10
57 2.000000 2.000000 2.000000 0.335642E-02 0.755558E-10
58 -2.000000 -2.000000 2.000000 0.339345E-02 0.433878E-10
59 -2.000000 2.000000 2.000000 0.339345E-02 -0.416788E-10
total cpu time spent up to now is 0.60 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7628 7.3029 7.3029 7.5808
! total energy = -14.44850294 Ry
Harris-Foulkes estimate = -14.44850294 Ry
estimated scf accuracy < 1.8E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.01743854 0.01743854 0.01743854
atom 2 type 1 force = -0.01743854 -0.01743854 -0.01743854
Total force = 0.042716 Total SCF correction = 0.000027
Entering Dynamics: iteration = 19
time = 0.0184 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126728949 -0.126728949 -0.126728949
Si 0.126728949 0.126728949 0.126728949
kinetic energy (Ekin) = 0.00056947 Ry
temperature = 59.94166794 K
Ekin + Etot (const) = -14.44793347 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 0.63 secs
per-process dynamical memory: 1.5 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 = 3.0
52 2.000000 -2.000000 -2.000000 0.339436E-02 -0.124868E-09
53 2.000000 2.000000 -2.000000 0.339436E-02 0.128849E-09
54 -2.000000 -2.000000 -2.000000 0.335364E-02 0.228576E-09
55 2.000000 -2.000000 2.000000 0.339436E-02 0.125119E-09
56 -2.000000 2.000000 -2.000000 0.339436E-02 -0.125119E-09
57 2.000000 2.000000 2.000000 0.335364E-02 -0.228576E-09
58 -2.000000 -2.000000 2.000000 0.339436E-02 -0.128849E-09
59 -2.000000 2.000000 2.000000 0.339436E-02 0.124868E-09
total cpu time spent up to now is 0.63 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7631 7.2938 7.2938 7.5995
! total energy = -14.44832893 Ry
Harris-Foulkes estimate = -14.44832893 Ry
estimated scf accuracy < 1.6E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.01913155 0.01913155 0.01913155
atom 2 type 1 force = -0.01913155 -0.01913155 -0.01913155
Total force = 0.046863 Total SCF correction = 0.000027
Entering Dynamics: iteration = 20
time = 0.0194 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126855380 -0.126855380 -0.126855380
Si 0.126855380 0.126855380 0.126855380
kinetic energy (Ekin) = 0.00039620 Ry
temperature = 41.70301886 K
Ekin + Etot (const) = -14.44793273 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 0.66 secs
per-process dynamical memory: 1.5 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 = 2.21E-10, avg # of iterations = 3.0
52 2.000000 -2.000000 -2.000000 0.339516E-02 0.353077E-09
53 2.000000 2.000000 -2.000000 0.339516E-02 -0.362125E-09
54 -2.000000 -2.000000 -2.000000 0.335121E-02 -0.681241E-09
55 2.000000 -2.000000 2.000000 0.339516E-02 -0.353648E-09
56 -2.000000 2.000000 -2.000000 0.339516E-02 0.353648E-09
57 2.000000 2.000000 2.000000 0.335121E-02 0.681241E-09
58 -2.000000 -2.000000 2.000000 0.339516E-02 0.362125E-09
59 -2.000000 2.000000 2.000000 0.339516E-02 -0.353077E-09
total cpu time spent up to now is 0.66 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7634 7.2866 7.2866 7.6143
! total energy = -14.44817593 Ry
Harris-Foulkes estimate = -14.44817593 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 = 0.02049077 0.02049077 0.02049077
atom 2 type 1 force = -0.02049077 -0.02049077 -0.02049077
Total force = 0.050192 Total SCF correction = 0.000030
Entering Dynamics: iteration = 21
time = 0.0203 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126950358 -0.126950358 -0.126950358
Si 0.126950358 0.126950358 0.126950358
kinetic energy (Ekin) = 0.00024384 Ry
temperature = 25.66612346 K
Ekin + Etot (const) = -14.44793209 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 0.69 secs
per-process dynamical memory: 1.5 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 = 2.02E-10, avg # of iterations = 3.0
52 2.000000 -2.000000 -2.000000 0.339570E-02 -0.102021E-08
53 2.000000 2.000000 -2.000000 0.339570E-02 0.103807E-08
54 -2.000000 -2.000000 -2.000000 0.334953E-02 0.136265E-08
55 2.000000 -2.000000 2.000000 0.339570E-02 0.102134E-08
56 -2.000000 2.000000 -2.000000 0.339570E-02 -0.102134E-08
57 2.000000 2.000000 2.000000 0.334953E-02 -0.136265E-08
58 -2.000000 -2.000000 2.000000 0.339570E-02 -0.103807E-08
59 -2.000000 2.000000 2.000000 0.339570E-02 0.102021E-08
total cpu time spent up to now is 0.69 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7636 7.2809 7.2809 7.6259
! total energy = -14.44805407 Ry
Harris-Foulkes estimate = -14.44805407 Ry
estimated scf accuracy < 1.9E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.02151895 0.02151895 0.02151895
atom 2 type 1 force = -0.02151895 -0.02151895 -0.02151895
Total force = 0.052710 Total SCF correction = 0.000029
Entering Dynamics: iteration = 22
time = 0.0213 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.127012305 -0.127012305 -0.127012305
Si 0.127012305 0.127012305 0.127012305
kinetic energy (Ekin) = 0.00012249 Ry
temperature = 12.89320794 K
Ekin + Etot (const) = -14.44793158 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 0.72 secs
per-process dynamical memory: 1.5 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 = 2.33E-10, avg # of iterations = 3.0
52 2.000000 -2.000000 -2.000000 0.339611E-02 0.246669E-08
53 2.000000 2.000000 -2.000000 0.339611E-02 -0.250325E-08
54 -2.000000 -2.000000 -2.000000 0.334828E-02 -0.362387E-08
55 2.000000 -2.000000 2.000000 0.339611E-02 -0.246900E-08
56 -2.000000 2.000000 -2.000000 0.339611E-02 0.246900E-08
57 2.000000 2.000000 2.000000 0.334828E-02 0.362387E-08
58 -2.000000 -2.000000 2.000000 0.339611E-02 0.250325E-08
59 -2.000000 2.000000 2.000000 0.339611E-02 -0.246669E-08
total cpu time spent up to now is 0.72 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7638 7.2775 7.2775 7.6330
! total energy = -14.44797140 Ry
Harris-Foulkes estimate = -14.44797140 Ry
estimated scf accuracy < 1.8E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.02217865 0.02217865 0.02217865
atom 2 type 1 force = -0.02217865 -0.02217865 -0.02217865
Total force = 0.054326 Total SCF correction = 0.000028
Entering Dynamics: iteration = 23
time = 0.0223 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.127040210 -0.127040210 -0.127040210
Si 0.127040210 0.127040210 0.127040210
kinetic energy (Ekin) = 0.00004016 Ry
temperature = 4.22699855 K
Ekin + Etot (const) = -14.44793124 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 0.74 secs
per-process dynamical memory: 1.5 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 = 8.25E-12, avg # of iterations = 3.0
52 2.000000 -2.000000 -2.000000 0.339625E-02 -0.527756E-08
53 2.000000 2.000000 -2.000000 0.339625E-02 0.533773E-08
54 -2.000000 -2.000000 -2.000000 0.334784E-02 0.766604E-08
55 2.000000 -2.000000 2.000000 0.339625E-02 0.528136E-08
56 -2.000000 2.000000 -2.000000 0.339625E-02 -0.528136E-08
57 2.000000 2.000000 2.000000 0.334784E-02 -0.766604E-08
58 -2.000000 -2.000000 2.000000 0.339625E-02 -0.533773E-08
59 -2.000000 2.000000 2.000000 0.339625E-02 0.527756E-08
total cpu time spent up to now is 0.75 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7638 7.2758 7.2758 7.6366
! total energy = -14.44793334 Ry
Harris-Foulkes estimate = -14.44793334 Ry
estimated scf accuracy < 1.2E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.02248312 0.02248312 0.02248312
atom 2 type 1 force = -0.02248312 -0.02248312 -0.02248312
Total force = 0.055072 Total SCF correction = 0.000022
Entering Dynamics: iteration = 24
time = 0.0232 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.127033604 -0.127033604 -0.127033604
Si 0.127033604 0.127033604 0.127033604
kinetic energy (Ekin) = 0.00000226 Ry
temperature = 0.23751793 K
Ekin + Etot (const) = -14.44793108 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 0.77 secs
per-process dynamical memory: 1.5 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 = 1.01E-12, avg # of iterations = 5.0
52 2.000000 -2.000000 -2.000000 0.339623E-02 0.364292E-08
53 2.000000 2.000000 -2.000000 0.339623E-02 -0.369958E-08
54 -2.000000 -2.000000 -2.000000 0.334792E-02 -0.182769E-07
55 2.000000 -2.000000 2.000000 0.339623E-02 -0.364646E-08
56 -2.000000 2.000000 -2.000000 0.339623E-02 0.364646E-08
57 2.000000 2.000000 2.000000 0.334792E-02 0.182769E-07
58 -2.000000 -2.000000 2.000000 0.339623E-02 0.369958E-08
59 -2.000000 2.000000 2.000000 0.339623E-02 -0.364292E-08
total cpu time spent up to now is 0.78 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7638 7.2762 7.2762 7.6356
! total energy = -14.44794240 Ry
Harris-Foulkes estimate = -14.44794240 Ry
estimated scf accuracy < 1.2E-10 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.02240985 0.02240985 0.02240985
atom 2 type 1 force = -0.02240985 -0.02240985 -0.02240985
Total force = 0.054893 Total SCF correction = 0.000004
Entering Dynamics: iteration = 25
time = 0.0242 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126992601 -0.126992601 -0.126992601
Si 0.126992601 0.126992601 0.126992601
kinetic energy (Ekin) = 0.00001127 Ry
temperature = 1.18672848 K
Ekin + Etot (const) = -14.44793112 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 0.81 secs
per-process dynamical memory: 1.5 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 = 4.78E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.81 secs
total energy = -14.44799796 Ry
Harris-Foulkes estimate = -14.44799799 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.58E-10, avg # of iterations = 4.0
total cpu time spent up to now is 0.81 secs
total energy = -14.44799796 Ry
Harris-Foulkes estimate = -14.44799798 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.64E-10, avg # of iterations = 3.0
52 2.000000 -2.000000 -2.000000 0.339597E-02 0.485484E-07
53 2.000000 2.000000 -2.000000 0.339597E-02 -0.345938E-07
54 -2.000000 -2.000000 -2.000000 0.334871E-02 0.714441E-07
55 2.000000 -2.000000 2.000000 0.339597E-02 -0.477998E-07
56 -2.000000 2.000000 -2.000000 0.339597E-02 0.477998E-07
57 2.000000 2.000000 2.000000 0.334871E-02 -0.714441E-07
58 -2.000000 -2.000000 2.000000 0.339597E-02 0.345938E-07
59 -2.000000 2.000000 2.000000 0.339597E-02 -0.485484E-07
total cpu time spent up to now is 0.82 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7637 7.2786 7.2786 7.6308
! total energy = -14.44799797 Ry
Harris-Foulkes estimate = -14.44799797 Ry
estimated scf accuracy < 7.6E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.02197037 0.02197037 0.02197038
atom 2 type 1 force = -0.02197037 -0.02197037 -0.02197038
Total force = 0.053816 Total SCF correction = 0.000012
Entering Dynamics: iteration = 26
time = 0.0252 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126917874 -0.126917874 -0.126917874
Si 0.126917874 0.126917874 0.126917874
kinetic energy (Ekin) = 0.00006662 Ry
temperature = 7.01238443 K
Ekin + Etot (const) = -14.44793135 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 0.84 secs
per-process dynamical memory: 1.5 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 = 2.38E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.85 secs
total energy = -14.44809641 Ry
Harris-Foulkes estimate = -14.44809642 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.43E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.85 secs
total energy = -14.44809642 Ry
Harris-Foulkes estimate = -14.44809642 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.50E-10, avg # of iterations = 2.0
52 2.000000 -2.000000 -2.000000 0.339552E-02 0.467683E-08
53 2.000000 2.000000 -2.000000 0.339552E-02 -0.103025E-07
54 -2.000000 -2.000000 -2.000000 0.335009E-02 0.664610E-07
55 2.000000 -2.000000 2.000000 0.339552E-02 -0.440216E-08
56 -2.000000 2.000000 -2.000000 0.339552E-02 0.440216E-08
57 2.000000 2.000000 2.000000 0.335009E-02 -0.664610E-07
58 -2.000000 -2.000000 2.000000 0.339552E-02 0.103025E-07
59 -2.000000 2.000000 2.000000 0.339552E-02 -0.467683E-08
total cpu time spent up to now is 0.85 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7635 7.2829 7.2829 7.6219
! total energy = -14.44809642 Ry
Harris-Foulkes estimate = -14.44809642 Ry
estimated scf accuracy < 4.6E-11 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.02116730 0.02116729 0.02116716
atom 2 type 1 force = -0.02116730 -0.02116729 -0.02116716
Total force = 0.051849 Total SCF correction = 0.000001
Entering Dynamics: iteration = 27
time = 0.0261 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126810657 -0.126810657 -0.126810657
Si 0.126810657 0.126810657 0.126810657
kinetic energy (Ekin) = 0.00016466 Ry
temperature = 17.33196856 K
Ekin + Etot (const) = -14.44793176 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 0.88 secs
per-process dynamical memory: 1.5 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 = 1.35E-10, avg # of iterations = 3.0
52 2.000000 -2.000000 -2.000000 0.339487E-02 0.269985E-07
53 2.000000 2.000000 -2.000000 0.339487E-02 0.752667E-08
54 -2.000000 -2.000000 -2.000000 0.335208E-02 0.102475E-06
55 2.000000 -2.000000 2.000000 0.339487E-02 -0.267882E-07
56 -2.000000 2.000000 -2.000000 0.339487E-02 0.267882E-07
57 2.000000 2.000000 2.000000 0.335208E-02 -0.102475E-06
58 -2.000000 -2.000000 2.000000 0.339487E-02 -0.752667E-08
59 -2.000000 2.000000 2.000000 0.339487E-02 -0.269985E-07
total cpu time spent up to now is 0.88 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7633 7.2891 7.2891 7.6091
! total energy = -14.44823126 Ry
Harris-Foulkes estimate = -14.44823126 Ry
estimated scf accuracy < 4.9E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.02001351 0.02001351 0.02001358
atom 2 type 1 force = -0.02001351 -0.02001351 -0.02001358
Total force = 0.049023 Total SCF correction = 0.000032
Entering Dynamics: iteration = 28
time = 0.0271 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126672720 -0.126672720 -0.126672720
Si 0.126672720 0.126672720 0.126672720
kinetic energy (Ekin) = 0.00029895 Ry
temperature = 31.46668677 K
Ekin + Etot (const) = -14.44793231 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 0.91 secs
per-process dynamical memory: 1.5 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 = 3.57E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.91 secs
total energy = -14.44839357 Ry
Harris-Foulkes estimate = -14.44839360 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.22E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.92 secs
total energy = -14.44839358 Ry
Harris-Foulkes estimate = -14.44839359 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.57E-10, avg # of iterations = 2.0
52 2.000000 -2.000000 -2.000000 0.339404E-02 0.206285E-07
53 2.000000 2.000000 -2.000000 0.339404E-02 -0.102737E-07
54 -2.000000 -2.000000 -2.000000 0.335462E-02 0.107483E-07
55 2.000000 -2.000000 2.000000 0.339404E-02 -0.206847E-07
56 -2.000000 2.000000 -2.000000 0.339404E-02 0.206847E-07
57 2.000000 2.000000 2.000000 0.335462E-02 -0.107483E-07
58 -2.000000 -2.000000 2.000000 0.339404E-02 0.102737E-07
59 -2.000000 2.000000 2.000000 0.339404E-02 -0.206285E-07
total cpu time spent up to now is 0.92 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7630 7.2971 7.2971 7.5927
! total energy = -14.44839359 Ry
Harris-Foulkes estimate = -14.44839359 Ry
estimated scf accuracy < 5.1E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.01852143 0.01852142 0.01852158
atom 2 type 1 force = -0.01852143 -0.01852142 -0.01852158
Total force = 0.045368 Total SCF correction = 0.000004
Entering Dynamics: iteration = 29
time = 0.0281 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126506354 -0.126506354 -0.126506354
Si 0.126506354 0.126506354 0.126506354
kinetic energy (Ekin) = 0.00046061 Ry
temperature = 48.48256662 K
Ekin + Etot (const) = -14.44793298 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 0.94 secs
per-process dynamical memory: 1.5 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 = 3.26E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.95 secs
total energy = -14.44857262 Ry
Harris-Foulkes estimate = -14.44857264 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.93E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.95 secs
total energy = -14.44857263 Ry
Harris-Foulkes estimate = -14.44857263 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.88E-10, avg # of iterations = 2.0
52 2.000000 -2.000000 -2.000000 0.339304E-02 0.351998E-08
53 2.000000 2.000000 -2.000000 0.339304E-02 0.760032E-08
54 -2.000000 -2.000000 -2.000000 0.335768E-02 -0.745721E-07
55 2.000000 -2.000000 2.000000 0.339304E-02 -0.334851E-08
56 -2.000000 2.000000 -2.000000 0.339304E-02 0.334851E-08
57 2.000000 2.000000 2.000000 0.335768E-02 0.745721E-07
58 -2.000000 -2.000000 2.000000 0.339304E-02 -0.760032E-08
59 -2.000000 2.000000 2.000000 0.339304E-02 -0.351998E-08
total cpu time spent up to now is 0.95 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7627 7.3068 7.3068 7.5730
! total energy = -14.44857263 Ry
Harris-Foulkes estimate = -14.44857263 Ry
estimated scf accuracy < 6.8E-11 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.01671621 0.01671620 0.01671639
atom 2 type 1 force = -0.01671621 -0.01671620 -0.01671639
Total force = 0.040946 Total SCF correction = 0.000002
Entering Dynamics: iteration = 30
time = 0.0290 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126314329 -0.126314329 -0.126314329
Si 0.126314329 0.126314329 0.126314329
kinetic energy (Ekin) = 0.00063890 Ry
temperature = 67.24919555 K
Ekin + Etot (const) = -14.44793373 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 0.98 secs
per-process dynamical memory: 1.5 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 = 1.36E-10, avg # of iterations = 3.0
52 2.000000 -2.000000 -2.000000 0.339189E-02 0.110437E-07
53 2.000000 2.000000 -2.000000 0.339189E-02 -0.614329E-08
54 -2.000000 -2.000000 -2.000000 0.336116E-02 -0.362316E-07
55 2.000000 -2.000000 2.000000 0.339189E-02 -0.112418E-07
56 -2.000000 2.000000 -2.000000 0.339189E-02 0.112418E-07
57 2.000000 2.000000 2.000000 0.336116E-02 0.362316E-07
58 -2.000000 -2.000000 2.000000 0.339189E-02 0.614329E-08
59 -2.000000 2.000000 2.000000 0.339189E-02 -0.110437E-07
total cpu time spent up to now is 0.98 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7623 7.3179 7.3179 7.5502
! total energy = -14.44875642 Ry
Harris-Foulkes estimate = -14.44875642 Ry
estimated scf accuracy < 6.2E-10 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.01462294 0.01462295 0.01462275
atom 2 type 1 force = -0.01462294 -0.01462295 -0.01462275
Total force = 0.035819 Total SCF correction = 0.000008
Entering Dynamics: iteration = 31
time = 0.0300 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126099859 -0.126099859 -0.126099859
Si 0.126099859 0.126099859 0.126099859
kinetic energy (Ekin) = 0.00082191 Ry
temperature = 86.51329921 K
Ekin + Etot (const) = -14.44793451 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 1.01 secs
per-process dynamical memory: 1.5 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 = 8.93E-11, avg # of iterations = 3.0
52 2.000000 -2.000000 -2.000000 0.339062E-02 -0.821204E-08
53 2.000000 2.000000 -2.000000 0.339062E-02 0.756684E-08
54 -2.000000 -2.000000 -2.000000 0.336504E-02 0.639943E-07
55 2.000000 -2.000000 2.000000 0.339062E-02 0.879168E-08
56 -2.000000 2.000000 -2.000000 0.339062E-02 -0.879168E-08
57 2.000000 2.000000 2.000000 0.336504E-02 -0.639943E-07
58 -2.000000 -2.000000 2.000000 0.339062E-02 -0.756684E-08
59 -2.000000 2.000000 2.000000 0.339062E-02 0.821204E-08
total cpu time spent up to now is 1.01 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7620 7.3304 7.3304 7.5248
! total energy = -14.44893259 Ry
Harris-Foulkes estimate = -14.44893260 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 = 0.01227257 0.01227257 0.01227261
atom 2 type 1 force = -0.01227257 -0.01227257 -0.01227261
Total force = 0.030062 Total SCF correction = 0.000019
Entering Dynamics: iteration = 32
time = 0.0310 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.125866551 -0.125866552 -0.125866551
Si 0.125866551 0.125866552 0.125866551
kinetic energy (Ekin) = 0.00099734 Ry
temperature = 104.97792650 K
Ekin + Etot (const) = -14.44793526 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 1.04 secs
per-process dynamical memory: 1.5 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 = 2.55E-10, avg # of iterations = 3.0
total cpu time spent up to now is 1.04 secs
total energy = -14.44908915 Ry
Harris-Foulkes estimate = -14.44908917 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.85E-10, avg # of iterations = 3.0
total cpu time spent up to now is 1.05 secs
total energy = -14.44908916 Ry
Harris-Foulkes estimate = -14.44908917 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.55E-10, avg # of iterations = 2.0
52 2.000000 -2.000000 -2.000000 0.338925E-02 -0.510504E-08
53 2.000000 2.000000 -2.000000 0.338924E-02 0.559623E-10
54 -2.000000 -2.000000 -2.000000 0.336919E-02 0.106558E-06
55 2.000000 -2.000000 2.000000 0.338925E-02 0.660993E-08
56 -2.000000 2.000000 -2.000000 0.338925E-02 -0.660993E-08
57 2.000000 2.000000 2.000000 0.336919E-02 -0.106558E-06
58 -2.000000 -2.000000 2.000000 0.338924E-02 -0.559623E-10
59 -2.000000 2.000000 2.000000 0.338925E-02 0.510504E-08
total cpu time spent up to now is 1.05 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7617 7.3440 7.3440 7.4971
! total energy = -14.44908916 Ry
Harris-Foulkes estimate = -14.44908916 Ry
estimated scf accuracy < 2.1E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00969946 0.00969947 0.00969937
atom 2 type 1 force = -0.00969946 -0.00969947 -0.00969937
Total force = 0.023759 Total SCF correction = 0.000002
Entering Dynamics: iteration = 33
time = 0.0319 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.125618356 -0.125618356 -0.125618355
Si 0.125618356 0.125618356 0.125618355
kinetic energy (Ekin) = 0.00115323 Ry
temperature = 121.38693202 K
Ekin + Etot (const) = -14.44793593 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 1.07 secs
per-process dynamical memory: 1.5 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 = 1.27E-10, avg # of iterations = 3.0
52 2.000000 -2.000000 -2.000000 0.338780E-02 0.296362E-07
53 2.000000 2.000000 -2.000000 0.338780E-02 -0.241156E-07
54 -2.000000 -2.000000 -2.000000 0.337358E-02 0.107597E-06
55 2.000000 -2.000000 2.000000 0.338780E-02 -0.296254E-07
56 -2.000000 2.000000 -2.000000 0.338780E-02 0.296254E-07
57 2.000000 2.000000 2.000000 0.337358E-02 -0.107597E-06
58 -2.000000 -2.000000 2.000000 0.338780E-02 0.241156E-07
59 -2.000000 2.000000 2.000000 0.338780E-02 -0.296362E-07
total cpu time spent up to now is 1.08 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7615 7.3586 7.3586 7.4678
! total energy = -14.44921535 Ry
Harris-Foulkes estimate = -14.44921535 Ry
estimated scf accuracy < 4.7E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00694514 0.00694512 0.00694520
atom 2 type 1 force = -0.00694514 -0.00694512 -0.00694520
Total force = 0.017012 Total SCF correction = 0.000030
Entering Dynamics: iteration = 34
time = 0.0329 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.125359499 -0.125359500 -0.125359499
Si 0.125359499 0.125359500 0.125359499
kinetic energy (Ekin) = 0.00127886 Ry
temperature = 134.61021461 K
Ekin + Etot (const) = -14.44793649 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 1.11 secs
per-process dynamical memory: 1.5 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 = 3.16E-10, avg # of iterations = 3.0
total cpu time spent up to now is 1.11 secs
total energy = -14.44930230 Ry
Harris-Foulkes estimate = -14.44930232 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.72E-10, avg # of iterations = 3.0
52 2.000000 -2.000000 -2.000000 0.338630E-02 0.100813E-07
53 2.000000 2.000000 -2.000000 0.338630E-02 0.422810E-08
54 -2.000000 -2.000000 -2.000000 0.337810E-02 0.875131E-07
55 2.000000 -2.000000 2.000000 0.338630E-02 -0.113869E-07
56 -2.000000 2.000000 -2.000000 0.338630E-02 0.113869E-07
57 2.000000 2.000000 2.000000 0.337810E-02 -0.875131E-07
58 -2.000000 -2.000000 2.000000 0.338630E-02 -0.422810E-08
59 -2.000000 2.000000 2.000000 0.338630E-02 -0.100813E-07
total cpu time spent up to now is 1.11 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7613 7.3737 7.3737 7.4373
! total energy = -14.44930231 Ry
Harris-Foulkes estimate = -14.44930231 Ry
estimated scf accuracy < 9.2E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00405236 0.00405235 0.00405249
atom 2 type 1 force = -0.00405236 -0.00405235 -0.00405249
Total force = 0.009926 Total SCF correction = 0.000045
Entering Dynamics: iteration = 35
time = 0.0339 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.125094423 -0.125094423 -0.125094422
Si 0.125094423 0.125094423 0.125094422
kinetic energy (Ekin) = 0.00136543 Ry
temperature = 143.72220980 K
Ekin + Etot (const) = -14.44793688 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 1.14 secs
per-process dynamical memory: 1.5 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 = 2.54E-10, avg # of iterations = 3.0
total cpu time spent up to now is 1.15 secs
total energy = -14.44934379 Ry
Harris-Foulkes estimate = -14.44934380 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.27E-10, avg # of iterations = 3.0
52 2.000000 -2.000000 -2.000000 0.338478E-02 -0.400151E-08
53 2.000000 2.000000 -2.000000 0.338478E-02 0.163139E-08
54 -2.000000 -2.000000 -2.000000 0.338266E-02 0.176068E-06
55 2.000000 -2.000000 2.000000 0.338478E-02 0.298591E-08
56 -2.000000 2.000000 -2.000000 0.338478E-02 -0.298591E-08
57 2.000000 2.000000 2.000000 0.338266E-02 -0.176068E-06
58 -2.000000 -2.000000 2.000000 0.338478E-02 -0.163139E-08
59 -2.000000 2.000000 2.000000 0.338478E-02 0.400151E-08
total cpu time spent up to now is 1.15 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7612 7.3893 7.3893 7.4060
! total energy = -14.44934379 Ry
Harris-Foulkes estimate = -14.44934380 Ry
estimated scf accuracy < 9.3E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00106902 0.00106900 0.00106930
atom 2 type 1 force = -0.00106902 -0.00106900 -0.00106930
Total force = 0.002619 Total SCF correction = 0.000043
Entering Dynamics: iteration = 36
time = 0.0348 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.124827706 -0.124827706 -0.124827704
Si 0.124827706 0.124827706 0.124827704
kinetic energy (Ekin) = 0.00140671 Ry
temperature = 148.06745520 K
Ekin + Etot (const) = -14.44793708 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 1.18 secs
per-process dynamical memory: 1.5 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 = 2.52E-10, avg # of iterations = 3.0
total cpu time spent up to now is 1.18 secs
total energy = -14.44933659 Ry
Harris-Foulkes estimate = -14.44933661 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.94E-10, avg # of iterations = 3.0
total cpu time spent up to now is 1.19 secs
total energy = -14.44933660 Ry
Harris-Foulkes estimate = -14.44933661 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.88E-10, avg # of iterations = 2.0
52 2.000000 -2.000000 -2.000000 0.338327E-02 -0.218212E-07
53 2.000000 2.000000 -2.000000 0.338328E-02 0.540632E-07
54 -2.000000 -2.000000 -2.000000 0.338717E-02 0.101152E-06
55 2.000000 -2.000000 2.000000 0.338327E-02 0.162420E-07
56 -2.000000 2.000000 -2.000000 0.338327E-02 -0.162420E-07
57 2.000000 2.000000 2.000000 0.338717E-02 -0.101152E-06
58 -2.000000 -2.000000 2.000000 0.338328E-02 -0.540632E-07
59 -2.000000 2.000000 2.000000 0.338327E-02 0.218212E-07
total cpu time spent up to now is 1.19 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7612 7.3746 7.4050 7.4050
! total energy = -14.44933660 Ry
Harris-Foulkes estimate = -14.44933660 Ry
estimated scf accuracy < 2.9E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00195523 -0.00195522 -0.00195519
atom 2 type 1 force = 0.00195523 0.00195522 0.00195519
Total force = 0.004789 Total SCF correction = 0.000004
Entering Dynamics: iteration = 37
time = 0.0358 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.124563990 -0.124563990 -0.124563987
Si 0.124563990 0.124563990 0.124563987
kinetic energy (Ekin) = 0.00139952 Ry
temperature = 147.31102170 K
Ekin + Etot (const) = -14.44793708 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 1.21 secs
per-process dynamical memory: 1.5 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-10, avg # of iterations = 3.0
total cpu time spent up to now is 1.22 secs
total energy = -14.44928088 Ry
Harris-Foulkes estimate = -14.44928089 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.45E-10, avg # of iterations = 3.0
52 2.000000 -2.000000 -2.000000 0.338180E-02 0.737993E-10
53 2.000000 2.000000 -2.000000 0.338180E-02 0.702670E-08
54 -2.000000 -2.000000 -2.000000 0.339160E-02 -0.133916E-06
55 2.000000 -2.000000 2.000000 0.338180E-02 0.474553E-10
56 -2.000000 2.000000 -2.000000 0.338180E-02 -0.474553E-10
57 2.000000 2.000000 2.000000 0.339160E-02 0.133916E-06
58 -2.000000 -2.000000 2.000000 0.338180E-02 -0.702670E-08
59 -2.000000 2.000000 2.000000 0.338180E-02 -0.737993E-10
total cpu time spent up to now is 1.22 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7614 7.3437 7.4206 7.4206
! total energy = -14.44928088 Ry
Harris-Foulkes estimate = -14.44928088 Ry
estimated scf accuracy < 6.9E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00496690 -0.00496691 -0.00496672
atom 2 type 1 force = 0.00496690 0.00496691 0.00496672
Total force = 0.012166 Total SCF correction = 0.000038
Entering Dynamics: iteration = 38
time = 0.0368 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.124307897 -0.124307898 -0.124307894
Si 0.124307897 0.124307898 0.124307894
kinetic energy (Ekin) = 0.00134402 Ry
temperature = 141.46863988 K
Ekin + Etot (const) = -14.44793686 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 1.25 secs
per-process dynamical memory: 1.5 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 = 4.28E-10, avg # of iterations = 3.0
total cpu time spent up to now is 1.25 secs
total energy = -14.44918015 Ry
Harris-Foulkes estimate = -14.44918019 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.04E-10, avg # of iterations = 3.0
total cpu time spent up to now is 1.26 secs
total energy = -14.44918017 Ry
Harris-Foulkes estimate = -14.44918018 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.95E-10, avg # of iterations = 2.0
52 2.000000 -2.000000 -2.000000 0.338038E-02 -0.159350E-08
53 2.000000 2.000000 -2.000000 0.338038E-02 -0.214119E-07
54 -2.000000 -2.000000 -2.000000 0.339583E-02 -0.893179E-07
55 2.000000 -2.000000 2.000000 0.338038E-02 0.947032E-09
56 -2.000000 2.000000 -2.000000 0.338038E-02 -0.947032E-09
57 2.000000 2.000000 2.000000 0.339583E-02 0.893179E-07
58 -2.000000 -2.000000 2.000000 0.338038E-02 0.214119E-07
59 -2.000000 2.000000 2.000000 0.338038E-02 0.159350E-08
total cpu time spent up to now is 1.26 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7615 7.3136 7.4357 7.4357
! total energy = -14.44918017 Ry
Harris-Foulkes estimate = -14.44918017 Ry
estimated scf accuracy < 1.4E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00791327 -0.00791330 -0.00791320
atom 2 type 1 force = 0.00791327 0.00791330 0.00791320
Total force = 0.019383 Total SCF correction = 0.000003
Entering Dynamics: iteration = 39
time = 0.0377 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.124063952 -0.124063952 -0.124063947
Si 0.124063952 0.124063952 0.124063947
kinetic energy (Ekin) = 0.00124372 Ry
temperature = 130.91215310 K
Ekin + Etot (const) = -14.44793645 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 1.29 secs
per-process dynamical memory: 1.5 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 = 1.88E-10, avg # of iterations = 3.0
total cpu time spent up to now is 1.29 secs
total energy = -14.44904123 Ry
Harris-Foulkes estimate = -14.44904124 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.47E-10, avg # of iterations = 3.0
52 2.000000 -2.000000 -2.000000 0.337904E-02 -0.900879E-10
53 2.000000 2.000000 -2.000000 0.337904E-02 -0.732414E-10
54 -2.000000 -2.000000 -2.000000 0.339981E-02 0.120628E-06
55 2.000000 -2.000000 2.000000 0.337904E-02 0.513717E-09
56 -2.000000 2.000000 -2.000000 0.337904E-02 -0.513717E-09
57 2.000000 2.000000 2.000000 0.339981E-02 -0.120628E-06
58 -2.000000 -2.000000 2.000000 0.337904E-02 0.732414E-10
59 -2.000000 2.000000 2.000000 0.337904E-02 0.900879E-10
total cpu time spent up to now is 1.29 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7618 7.2851 7.4501 7.4501
! total energy = -14.44904123 Ry
Harris-Foulkes estimate = -14.44904123 Ry
estimated scf accuracy < 4.3E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.01073921 -0.01073921 -0.01073925
atom 2 type 1 force = 0.01073921 0.01073921 0.01073925
Total force = 0.026306 Total SCF correction = 0.000029
Entering Dynamics: iteration = 40
time = 0.0387 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123836490 -0.123836491 -0.123836484
Si 0.123836490 0.123836491 0.123836484
kinetic energy (Ekin) = 0.00110538 Ry
temperature = 116.35016633 K
Ekin + Etot (const) = -14.44793585 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 1.32 secs
per-process dynamical memory: 1.5 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 = 2.90E-10, avg # of iterations = 3.0
total cpu time spent up to now is 1.32 secs
total energy = -14.44887361 Ry
Harris-Foulkes estimate = -14.44887363 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.46E-10, avg # of iterations = 3.0
total cpu time spent up to now is 1.33 secs
total energy = -14.44887361 Ry
Harris-Foulkes estimate = -14.44887362 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.51E-10, avg # of iterations = 2.0
52 2.000000 -2.000000 -2.000000 0.337781E-02 -0.138347E-08
53 2.000000 2.000000 -2.000000 0.337781E-02 0.121693E-07
54 -2.000000 -2.000000 -2.000000 0.340347E-02 0.773216E-07
55 2.000000 -2.000000 2.000000 0.337781E-02 0.137510E-08
56 -2.000000 2.000000 -2.000000 0.337781E-02 -0.137510E-08
57 2.000000 2.000000 2.000000 0.340347E-02 -0.773216E-07
58 -2.000000 -2.000000 2.000000 0.337781E-02 -0.121693E-07
59 -2.000000 2.000000 2.000000 0.337781E-02 0.138347E-08
total cpu time spent up to now is 1.33 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7621 7.2585 7.4636 7.4636
! total energy = -14.44887362 Ry
Harris-Foulkes estimate = -14.44887362 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 = -0.01339210 -0.01339210 -0.01339204
atom 2 type 1 force = 0.01339210 0.01339210 0.01339204
Total force = 0.032804 Total SCF correction = 0.000002
Entering Dynamics: iteration = 41
time = 0.0397 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123629584 -0.123629585 -0.123629577
Si 0.123629584 0.123629585 0.123629577
kinetic energy (Ekin) = 0.00093850 Ry
temperature = 98.78441525 K
Ekin + Etot (const) = -14.44793512 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 1.35 secs
per-process dynamical memory: 1.5 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 = 2.27E-10, avg # of iterations = 3.0
52 2.000000 -2.000000 -2.000000 0.337670E-02 0.175665E-07
53 2.000000 2.000000 -2.000000 0.337670E-02 -0.251177E-07
54 -2.000000 -2.000000 -2.000000 0.340676E-02 0.130530E-06
55 2.000000 -2.000000 2.000000 0.337670E-02 -0.168992E-07
56 -2.000000 2.000000 -2.000000 0.337670E-02 0.168992E-07
57 2.000000 2.000000 2.000000 0.340676E-02 -0.130530E-06
58 -2.000000 -2.000000 2.000000 0.337670E-02 0.251177E-07
59 -2.000000 2.000000 2.000000 0.337670E-02 -0.175665E-07
total cpu time spent up to now is 1.36 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7625 7.2343 7.4759 7.4759
! total energy = -14.44868904 Ry
Harris-Foulkes estimate = -14.44868904 Ry
estimated scf accuracy < 6.5E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.01581950 -0.01581948 -0.01581997
atom 2 type 1 force = 0.01581950 0.01581948 0.01581997
Total force = 0.038750 Total SCF correction = 0.000036
Entering Dynamics: iteration = 42
time = 0.0406 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123446961 -0.123446962 -0.123446953
Si 0.123446961 0.123446962 0.123446953
kinetic energy (Ekin) = 0.00075474 Ry
temperature = 79.44267352 K
Ekin + Etot (const) = -14.44793430 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 1.38 secs
per-process dynamical memory: 1.5 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 = 4.65E-10, avg # of iterations = 3.0
total cpu time spent up to now is 1.39 secs
total energy = -14.44850056 Ry
Harris-Foulkes estimate = -14.44850058 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.26E-10, avg # of iterations = 3.0
total cpu time spent up to now is 1.39 secs
total energy = -14.44850056 Ry
Harris-Foulkes estimate = -14.44850057 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.60E-10, avg # of iterations = 2.0
52 2.000000 -2.000000 -2.000000 0.337573E-02 0.698070E-08
53 2.000000 2.000000 -2.000000 0.337573E-02 -0.111331E-07
54 -2.000000 -2.000000 -2.000000 0.340964E-02 -0.739773E-08
55 2.000000 -2.000000 2.000000 0.337573E-02 -0.674716E-08
56 -2.000000 2.000000 -2.000000 0.337573E-02 0.674716E-08
57 2.000000 2.000000 2.000000 0.340964E-02 0.739773E-08
58 -2.000000 -2.000000 2.000000 0.337573E-02 0.111331E-07
59 -2.000000 2.000000 2.000000 0.337573E-02 -0.698070E-08
total cpu time spent up to now is 1.39 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7628 7.2130 7.4868 7.4868
! total energy = -14.44850056 Ry
Harris-Foulkes estimate = -14.44850056 Ry
estimated scf accuracy < 2.9E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.01797516 -0.01797514 -0.01797536
atom 2 type 1 force = 0.01797516 0.01797514 0.01797536
Total force = 0.044030 Total SCF correction = 0.000002
Entering Dynamics: iteration = 43
time = 0.0416 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123291928 -0.123291929 -0.123291920
Si 0.123291928 0.123291929 0.123291920
kinetic energy (Ekin) = 0.00056711 Ry
temperature = 59.69293225 K
Ekin + Etot (const) = -14.44793346 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 1.42 secs
per-process dynamical memory: 1.5 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 = 2.66E-10, avg # of iterations = 3.0
total cpu time spent up to now is 1.43 secs
total energy = -14.44832165 Ry
Harris-Foulkes estimate = -14.44832166 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.61E-10, avg # of iterations = 3.0
52 2.000000 -2.000000 -2.000000 0.337491E-02 0.664331E-08
53 2.000000 2.000000 -2.000000 0.337491E-02 -0.867531E-08
54 -2.000000 -2.000000 -2.000000 0.341207E-02 -0.122604E-06
55 2.000000 -2.000000 2.000000 0.337491E-02 -0.665201E-08
56 -2.000000 2.000000 -2.000000 0.337491E-02 0.665201E-08
57 2.000000 2.000000 2.000000 0.341207E-02 0.122604E-06
58 -2.000000 -2.000000 2.000000 0.337491E-02 0.867531E-08
59 -2.000000 2.000000 2.000000 0.337491E-02 -0.664331E-08
total cpu time spent up to now is 1.43 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7632 7.1950 7.4960 7.4960
! total energy = -14.44832165 Ry
Harris-Foulkes estimate = -14.44832165 Ry
estimated scf accuracy < 6.3E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.01981357 -0.01981356 -0.01981372
atom 2 type 1 force = 0.01981357 0.01981356 0.01981372
Total force = 0.048533 Total SCF correction = 0.000028
Entering Dynamics: iteration = 44
time = 0.0426 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123167308 -0.123167309 -0.123167300
Si 0.123167308 0.123167309 0.123167300
kinetic energy (Ekin) = 0.00038900 Ry
temperature = 40.94595131 K
Ekin + Etot (const) = -14.44793264 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 1.45 secs
per-process dynamical memory: 1.5 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 = 3.05E-10, avg # of iterations = 3.0
total cpu time spent up to now is 1.46 secs
total energy = -14.44816518 Ry
Harris-Foulkes estimate = -14.44816520 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.99E-10, avg # of iterations = 3.0
total cpu time spent up to now is 1.46 secs
total energy = -14.44816519 Ry
Harris-Foulkes estimate = -14.44816520 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.94E-10, avg # of iterations = 2.0
52 2.000000 -2.000000 -2.000000 0.337425E-02 0.692583E-08
53 2.000000 2.000000 -2.000000 0.337425E-02 -0.477310E-08
54 -2.000000 -2.000000 -2.000000 0.341399E-02 -0.889507E-07
55 2.000000 -2.000000 2.000000 0.337425E-02 -0.708635E-08
56 -2.000000 2.000000 -2.000000 0.337425E-02 0.708635E-08
57 2.000000 2.000000 2.000000 0.341399E-02 0.889507E-07
58 -2.000000 -2.000000 2.000000 0.337425E-02 0.477310E-08
59 -2.000000 2.000000 2.000000 0.337425E-02 -0.692583E-08
total cpu time spent up to now is 1.47 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7635 7.1805 7.5034 7.5034
! total energy = -14.44816519 Ry
Harris-Foulkes estimate = -14.44816519 Ry
estimated scf accuracy < 1.6E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.02129749 -0.02129748 -0.02129762
atom 2 type 1 force = 0.02129749 0.02129748 0.02129762
Total force = 0.052168 Total SCF correction = 0.000001
Entering Dynamics: iteration = 45
time = 0.0435 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123075379 -0.123075380 -0.123075371
Si 0.123075379 0.123075380 0.123075371
kinetic energy (Ekin) = 0.00023326 Ry
temperature = 24.55201158 K
Ekin + Etot (const) = -14.44793193 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 1.49 secs
per-process dynamical memory: 1.5 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 = 4.47E-10, avg # of iterations = 3.0
52 2.000000 -2.000000 -2.000000 0.337378E-02 -0.261834E-08
53 2.000000 2.000000 -2.000000 0.337378E-02 0.200621E-08
54 -2.000000 -2.000000 -2.000000 0.341541E-02 -0.121319E-06
55 2.000000 -2.000000 2.000000 0.337378E-02 0.264297E-08
56 -2.000000 2.000000 -2.000000 0.337378E-02 -0.264297E-08
57 2.000000 2.000000 2.000000 0.341541E-02 0.121319E-06
58 -2.000000 -2.000000 2.000000 0.337378E-02 -0.200621E-08
59 -2.000000 2.000000 2.000000 0.337378E-02 0.261834E-08
total cpu time spent up to now is 1.50 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7637 7.1698 7.5089 7.5089
! total energy = -14.44804252 Ry
Harris-Foulkes estimate = -14.44804252 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 = -0.02239536 -0.02239535 -0.02239542
atom 2 type 1 force = 0.02239536 0.02239535 0.02239542
Total force = 0.054857 Total SCF correction = 0.000029
Entering Dynamics: iteration = 46
time = 0.0445 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123017825 -0.123017826 -0.123017817
Si 0.123017825 0.123017826 0.123017817
kinetic energy (Ekin) = 0.00011115 Ry
temperature = 11.69926266 K
Ekin + Etot (const) = -14.44793137 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 1.52 secs
per-process dynamical memory: 1.5 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 = 2.25E-10, avg # of iterations = 3.0
total cpu time spent up to now is 1.53 secs
total energy = -14.44796258 Ry
Harris-Foulkes estimate = -14.44796259 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.44E-10, avg # of iterations = 3.0
52 2.000000 -2.000000 -2.000000 0.337348E-02 0.574142E-08
53 2.000000 2.000000 -2.000000 0.337348E-02 -0.438607E-08
54 -2.000000 -2.000000 -2.000000 0.341629E-02 -0.182975E-06
55 2.000000 -2.000000 2.000000 0.337348E-02 -0.580936E-08
56 -2.000000 2.000000 -2.000000 0.337348E-02 0.580936E-08
57 2.000000 2.000000 2.000000 0.341629E-02 0.182975E-06
58 -2.000000 -2.000000 2.000000 0.337348E-02 0.438607E-08
59 -2.000000 2.000000 2.000000 0.337348E-02 -0.574142E-08
total cpu time spent up to now is 1.53 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7639 7.1631 7.5123 7.5123
! total energy = -14.44796258 Ry
Harris-Foulkes estimate = -14.44796258 Ry
estimated scf accuracy < 9.6E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.02308442 -0.02308441 -0.02308451
atom 2 type 1 force = 0.02308442 0.02308441 0.02308451
Total force = 0.056545 Total SCF correction = 0.000037
Entering Dynamics: iteration = 47
time = 0.0455 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.122995704 -0.122995705 -0.122995697
Si 0.122995704 0.122995705 0.122995697
kinetic energy (Ekin) = 0.00003158 Ry
temperature = 3.32361471 K
Ekin + Etot (const) = -14.44793100 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 1.55 secs
per-process dynamical memory: 1.5 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 = 9.01E-11, avg # of iterations = 4.0
total cpu time spent up to now is 1.56 secs
total energy = -14.44793120 Ry
Harris-Foulkes estimate = -14.44793122 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.37E-10, avg # of iterations = 3.0
total cpu time spent up to now is 1.56 secs
total energy = -14.44793121 Ry
Harris-Foulkes estimate = -14.44793122 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.69E-10, avg # of iterations = 2.0
52 2.000000 -2.000000 -2.000000 0.337336E-02 0.264547E-07
53 2.000000 2.000000 -2.000000 0.337336E-02 -0.670562E-07
54 -2.000000 -2.000000 -2.000000 0.341663E-02 -0.943581E-07
55 2.000000 -2.000000 2.000000 0.337336E-02 -0.215157E-07
56 -2.000000 2.000000 -2.000000 0.337336E-02 0.215157E-07
57 2.000000 2.000000 2.000000 0.341663E-02 0.943581E-07
58 -2.000000 -2.000000 2.000000 0.337336E-02 0.670562E-07
59 -2.000000 2.000000 2.000000 0.337336E-02 -0.264547E-07
total cpu time spent up to now is 1.57 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7639 7.1605 7.5136 7.5136
! total energy = -14.44793121 Ry
Harris-Foulkes estimate = -14.44793121 Ry
estimated scf accuracy < 4.3E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.02334965 -0.02334964 -0.02334976
atom 2 type 1 force = 0.02334965 0.02334964 0.02334976
Total force = 0.057195 Total SCF correction = 0.000002
Entering Dynamics: iteration = 48
time = 0.0464 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123009424 -0.123009424 -0.123009418
Si 0.123009424 0.123009424 0.123009418
kinetic energy (Ekin) = 0.00000035 Ry
temperature = 0.03694903 K
Ekin + Etot (const) = -14.44793086 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 1.59 secs
per-process dynamical memory: 1.5 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 = 4.77E-11, avg # of iterations = 4.0
total cpu time spent up to now is 1.60 secs
total energy = -14.44795071 Ry
Harris-Foulkes estimate = -14.44795071 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.68E-10, avg # of iterations = 3.0
total cpu time spent up to now is 1.60 secs
total energy = -14.44795071 Ry
Harris-Foulkes estimate = -14.44795071 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.68E-10, avg # of iterations = 2.0
52 2.000000 -2.000000 -2.000000 0.337343E-02 0.687287E-07
53 2.000000 2.000000 -2.000000 0.337343E-02 -0.436192E-07
54 -2.000000 -2.000000 -2.000000 0.341642E-02 -0.377845E-07
55 2.000000 -2.000000 2.000000 0.337343E-02 -0.739903E-07
56 -2.000000 2.000000 -2.000000 0.337343E-02 0.739903E-07
57 2.000000 2.000000 2.000000 0.341642E-02 0.377845E-07
58 -2.000000 -2.000000 2.000000 0.337343E-02 0.436192E-07
59 -2.000000 2.000000 2.000000 0.337343E-02 -0.687287E-07
total cpu time spent up to now is 1.61 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7639 7.1621 7.5128 7.5128
! total energy = -14.44795071 Ry
Harris-Foulkes estimate = -14.44795071 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 = -0.02318497 -0.02318497 -0.02318501
atom 2 type 1 force = 0.02318497 0.02318497 0.02318501
Total force = 0.056791 Total SCF correction = 0.000002
Entering Dynamics: iteration = 49
time = 0.0474 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123058731 -0.123058732 -0.123058725
Si 0.123058731 0.123058732 0.123058725
kinetic energy (Ekin) = 0.00001976 Ry
temperature = 2.07984488 K
Ekin + Etot (const) = -14.44793095 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order charge density extrapolation
total cpu time spent up to now is 1.63 secs
per-process dynamical memory: 1.5 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 = 1.39E-10, avg # of iterations = 4.0
52 2.000000 -2.000000 -2.000000 0.337369E-02 -0.141390E-06
53 2.000000 2.000000 -2.000000 0.337369E-02 -0.229392E-07
54 -2.000000 -2.000000 -2.000000 0.341565E-02 -0.301162E-07
55 2.000000 -2.000000 2.000000 0.337369E-02 0.161841E-06
56 -2.000000 2.000000 -2.000000 0.337369E-02 -0.161841E-06
57 2.000000 2.000000 2.000000 0.341565E-02 0.301162E-07
58 -2.000000 -2.000000 2.000000 0.337369E-02 0.229392E-07
59 -2.000000 2.000000 2.000000 0.337369E-02 0.141390E-06
total cpu time spent up to now is 1.64 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7638 7.1679 7.5099 7.5099
! total energy = -14.44801965 Ry
Harris-Foulkes estimate = -14.44801965 Ry
estimated scf accuracy < 8.5E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.02259453 -0.02259456 -0.02259480
atom 2 type 1 force = 0.02259453 0.02259456 0.02259480
Total force = 0.055345 Total SCF correction = 0.000017
Entering Dynamics: iteration = 50
time = 0.0484 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123142719 -0.123142720 -0.123142715
Si 0.123142719 0.123142720 0.123142715
kinetic energy (Ekin) = 0.00008838 Ry
temperature = 9.30271967 K
Ekin + Etot (const) = -14.44793127 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
second order charge density extrapolation
total cpu time spent up to now is 1.64 secs
per-process dynamical memory: 1.5 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 = 1.15E-09, avg # of iterations = 4.0
total cpu time spent up to now is 1.65 secs
total energy = -14.44813287 Ry
Harris-Foulkes estimate = -14.44813305 Ry
estimated scf accuracy < 0.00000031 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.83E-09, avg # of iterations = 3.0
total cpu time spent up to now is 1.65 secs
total energy = -14.44813292 Ry
Harris-Foulkes estimate = -14.44813308 Ry
estimated scf accuracy < 0.00000045 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.83E-09, avg # of iterations = 3.0
52 2.000000 -2.000000 -2.000000 0.337413E-02 -0.645954E-07
53 2.000000 2.000000 -2.000000 0.337413E-02 0.186453E-06
54 -2.000000 -2.000000 -2.000000 0.341437E-02 0.439415E-07
55 2.000000 -2.000000 2.000000 0.337413E-02 0.656668E-07
56 -2.000000 2.000000 -2.000000 0.337413E-02 -0.656668E-07
57 2.000000 2.000000 2.000000 0.341437E-02 -0.439415E-07
58 -2.000000 -2.000000 2.000000 0.337413E-02 -0.186453E-06
59 -2.000000 2.000000 2.000000 0.337413E-02 0.645954E-07
total cpu time spent up to now is 1.65 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7636 7.1776 7.5049 7.5049
! total energy = -14.44813298 Ry
Harris-Foulkes estimate = -14.44813298 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 = -0.02159292 -0.02159293 -0.02159221
atom 2 type 1 force = 0.02159292 0.02159293 0.02159221
Total force = 0.052891 Total SCF correction = 0.000008
The maximum number of steps has been reached.
End of molecular dynamics calculation
diffusion coefficients :
atom 1 D = 0.00000000 cm^2/s
atom 2 D = 0.00000000 cm^2/s
< D > = 0.00000000 cm^2/s
Writing output data file pwscf.save
PWSCF : 1.67s CPU time, 1.84s wall time
init_run : 0.02s CPU
electrons : 0.37s CPU ( 51 calls, 0.007 s avg)
update_pot : 0.21s CPU ( 50 calls, 0.004 s avg)
forces : 0.03s CPU ( 51 calls, 0.001 s avg)
Called by init_run:
wfcinit : 0.00s CPU
potinit : 0.00s CPU
Called by electrons:
c_bands : 0.22s CPU ( 140 calls, 0.002 s avg)
sum_band : 0.04s CPU ( 140 calls, 0.000 s avg)
v_of_rho : 0.08s CPU ( 141 calls, 0.001 s avg)
mix_rho : 0.01s CPU ( 140 calls, 0.000 s avg)
Called by c_bands:
init_us_2 : 0.01s CPU ( 281 calls, 0.000 s avg)
cegterg : 0.21s CPU ( 140 calls, 0.002 s avg)
Called by *egterg:
h_psi : 0.18s CPU ( 481 calls, 0.000 s avg)
g_psi : 0.01s CPU ( 340 calls, 0.000 s avg)
cdiaghg : 0.02s CPU ( 380 calls, 0.000 s avg)
Called by h_psi:
add_vuspsi : 0.00s CPU ( 481 calls, 0.000 s avg)
General routines
calbec : 0.01s CPU ( 532 calls, 0.000 s avg)
cft3 : 0.04s CPU ( 625 calls, 0.000 s avg)
cft3s : 0.18s CPU ( 3978 calls, 0.000 s avg)
davcio : 0.00s CPU ( 90 calls, 0.000 s avg)
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