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Program PWSCF v.4.1CVS starts ...
Today is 21Nov2008 at 17: 6:24
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
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
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
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
total cpu time spent up to now is 0.11 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
first 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 = 6.41E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.14 secs
total energy = -14.44822168 Ry
Harris-Foulkes estimate = -14.44822168 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.96E-10, avg # of iterations = 2.0
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 < 2.6E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.02076928 -0.02076928 -0.02076928
atom 2 type 1 force = 0.02076928 0.02076928 0.02076928
Total force = 0.050874 Total SCF correction = 0.000011
Entering Dynamics: iteration = 4
time = 0.0039 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123347816 -0.123347816 -0.123347816
Si 0.123347816 0.123347816 0.123347816
kinetic energy (Ekin) = 0.00028937 Ry
temperature = 30.45814531 K
Ekin + Etot (const) = -14.44793232 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 0.17 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 = 7.12E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.17 secs
total energy = -14.44838815 Ry
Harris-Foulkes estimate = -14.44838815 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.56E-10, avg # of iterations = 2.0
total cpu time spent up to now is 0.18 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7631 7.2015 7.4926 7.4926
! total energy = -14.44838816 Ry
Harris-Foulkes estimate = -14.44838816 Ry
estimated scf accuracy < 2.3E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.01914658 -0.01914658 -0.01914658
atom 2 type 1 force = 0.01914658 0.01914658 0.01914658
Total force = 0.046899 Total SCF correction = 0.000008
Entering Dynamics: iteration = 5
time = 0.0048 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123513741 -0.123513741 -0.123513741
Si 0.123513741 0.123513741 0.123513741
kinetic energy (Ekin) = 0.00045505 Ry
temperature = 47.89765044 K
Ekin + Etot (const) = -14.44793311 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 0.20 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 = 7.45E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.21 secs
total energy = -14.44857227 Ry
Harris-Foulkes estimate = -14.44857227 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.97E-10, avg # of iterations = 2.0
total cpu time spent up to now is 0.21 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7627 7.2209 7.4828 7.4828
! total energy = -14.44857228 Ry
Harris-Foulkes estimate = -14.44857228 Ry
estimated scf accuracy < 1.9E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.01718271 -0.01718271 -0.01718271
atom 2 type 1 force = 0.01718271 0.01718271 0.01718271
Total force = 0.042089 Total SCF correction = 0.000007
Entering Dynamics: iteration = 6
time = 0.0058 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123706041 -0.123706041 -0.123706041
Si 0.123706041 0.123706041 0.123706041
kinetic energy (Ekin) = 0.00063831 Ry
temperature = 67.18701375 K
Ekin + Etot (const) = -14.44793397 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 0.23 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 = 7.82E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.24 secs
total energy = -14.44876082 Ry
Harris-Foulkes estimate = -14.44876082 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.42E-10, avg # of iterations = 2.0
total cpu time spent up to now is 0.24 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7623 7.2433 7.4713 7.4713
! total energy = -14.44876083 Ry
Harris-Foulkes estimate = -14.44876082 Ry
estimated scf accuracy < 1.5E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.01491837 -0.01491837 -0.01491837
atom 2 type 1 force = 0.01491837 0.01491837 0.01491837
Total force = 0.036542 Total SCF correction = 0.000007
Entering Dynamics: iteration = 7
time = 0.0068 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123921240 -0.123921240 -0.123921240
Si 0.123921240 0.123921240 0.123921240
kinetic energy (Ekin) = 0.00082598 Ry
temperature = 86.94109637 K
Ekin + Etot (const) = -14.44793485 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 0.26 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 = 3.43E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.27 secs
total energy = -14.44894038 Ry
Harris-Foulkes estimate = -14.44894038 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.88E-10, avg # of iterations = 2.0
total cpu time spent up to now is 0.27 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 = -14.44894038 Ry
Harris-Foulkes estimate = -14.44894038 Ry
estimated scf accuracy < 1.2E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.01239903 -0.01239903 -0.01239903
atom 2 type 1 force = 0.01239903 0.01239903 0.01239903
Total force = 0.030371 Total SCF correction = 0.000007
Entering Dynamics: iteration = 8
time = 0.0077 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.124155470 -0.124155470 -0.124155470
Si 0.124155470 0.124155470 0.124155470
kinetic energy (Ekin) = 0.00100471 Ry
temperature = 105.75368636 K
Ekin + Etot (const) = -14.44793567 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 0.29 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 = 3.00E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.30 secs
total energy = -14.44909829 Ry
Harris-Foulkes estimate = -14.44909829 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.32E-10, avg # of iterations = 2.0
total cpu time spent up to now is 0.30 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 = -14.44909829 Ry
Harris-Foulkes estimate = -14.44909829 Ry
estimated scf accuracy < 8.0E-10 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00967461 -0.00967461 -0.00967461
atom 2 type 1 force = 0.00967461 0.00967461 0.00967461
Total force = 0.023698 Total SCF correction = 0.000006
Entering Dynamics: iteration = 9
time = 0.0087 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.124404551 -0.124404551 -0.124404551
Si 0.124404551 0.124404551 0.124404551
kinetic energy (Ekin) = 0.00116190 Ry
temperature = 122.29993627 K
Ekin + Etot (const) = -14.44793639 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 0.33 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 0.33 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7615 7.3248 7.4300 7.4300
! total energy = -14.44922360 Ry
Harris-Foulkes estimate = -14.44922360 Ry
estimated scf accuracy < 6.6E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00679709 -0.00679709 -0.00679709
atom 2 type 1 force = 0.00679709 0.00679709 0.00679709
Total force = 0.016649 Total SCF correction = 0.000030
Entering Dynamics: iteration = 10
time = 0.0097 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.124664065 -0.124664065 -0.124664065
Si 0.124664065 0.124664065 0.124664065
kinetic energy (Ekin) = 0.00128665 Ry
temperature = 135.43019929 K
Ekin + Etot (const) = -14.44793695 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 0.36 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 = 1.24E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.36 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7613 7.3555 7.4146 7.4146
! total energy = -14.44930774 Ry
Harris-Foulkes estimate = -14.44930774 Ry
estimated scf accuracy < 2.8E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00381684 -0.00381684 -0.00381684
atom 2 type 1 force = 0.00381684 0.00381684 0.00381684
Total force = 0.009349 Total SCF correction = 0.000015
Entering Dynamics: iteration = 11
time = 0.0106 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.124929437 -0.124929437 -0.124929437
Si 0.124929437 0.124929437 0.124929437
kinetic energy (Ekin) = 0.00137040 Ry
temperature = 144.24562194 K
Ekin + Etot (const) = -14.44793734 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 0.39 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 = 2.50E-10, avg # of iterations = 3.0
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 7.3864 7.3991 7.3991
! total energy = -14.44934516 Ry
Harris-Foulkes estimate = -14.44934516 Ry
estimated scf accuracy < 3.7E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00080059 -0.00080059 -0.00080059
atom 2 type 1 force = 0.00080059 0.00080059 0.00080059
Total force = 0.001961 Total SCF correction = 0.000037
Entering Dynamics: iteration = 12
time = 0.0116 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.125196038 -0.125196038 -0.125196038
Si 0.125196038 0.125196038 0.125196038
kinetic energy (Ekin) = 0.00140766 Ry
temperature = 148.16739299 K
Ekin + Etot (const) = -14.44793750 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 0.42 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 = 7.58E-11, avg # of iterations = 3.0
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 7.3833 7.3833 7.4181
! total energy = -14.44933360 Ry
Harris-Foulkes estimate = -14.44933360 Ry
estimated scf accuracy < 2.0E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00221837 0.00221837 0.00221837
atom 2 type 1 force = -0.00221837 -0.00221837 -0.00221837
Total force = 0.005434 Total SCF correction = 0.000030
Entering Dynamics: iteration = 13
time = 0.0126 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.125459234 -0.125459234 -0.125459234
Si 0.125459234 0.125459234 0.125459234
kinetic energy (Ekin) = 0.00139616 Ry
temperature = 146.95762161 K
Ekin + Etot (const) = -14.44793744 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 0.45 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 = 2.56E-10, avg # of iterations = 3.0
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 7.3680 7.3680 7.4488
! total energy = -14.44927422 Ry
Harris-Foulkes estimate = -14.44927422 Ry
estimated scf accuracy < 4.2E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00516458 0.00516458 0.00516458
atom 2 type 1 force = -0.00516458 -0.00516458 -0.00516458
Total force = 0.012651 Total SCF correction = 0.000041
Entering Dynamics: iteration = 14
time = 0.0135 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.125714503 -0.125714503 -0.125714503
Si 0.125714503 0.125714503 0.125714503
kinetic energy (Ekin) = 0.00133707 Ry
temperature = 140.73799598 K
Ekin + Etot (const) = -14.44793715 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 0.47 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 = 8.30E-11, avg # of iterations = 3.0
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 7.3528 7.3528 7.4794
! total energy = -14.44917142 Ry
Harris-Foulkes estimate = -14.44917143 Ry
estimated scf accuracy < 7.4E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00801703 0.00801703 0.00801703
atom 2 type 1 force = -0.00801703 -0.00801703 -0.00801703
Total force = 0.019638 Total SCF correction = 0.000053
Entering Dynamics: iteration = 15
time = 0.0145 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.125957466 -0.125957466 -0.125957466
Si 0.125957466 0.125957466 0.125957466
kinetic energy (Ekin) = 0.00123475 Ry
temperature = 129.96777447 K
Ekin + Etot (const) = -14.44793667 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 0.50 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 = 2.97E-10, avg # of iterations = 3.0
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 7.3388 7.3388 7.5077
! total energy = -14.44903251 Ry
Harris-Foulkes estimate = -14.44903251 Ry
estimated scf accuracy < 9.2E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.01069596 0.01069596 0.01069596
atom 2 type 1 force = -0.01069596 -0.01069596 -0.01069596
Total force = 0.026200 Total SCF correction = 0.000049
Entering Dynamics: iteration = 16
time = 0.0155 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126184011 -0.126184011 -0.126184011
Si 0.126184011 0.126184011 0.126184011
kinetic energy (Ekin) = 0.00109649 Ry
temperature = 115.41428731 K
Ekin + Etot (const) = -14.44793603 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 0.53 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 = 1.73E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.54 secs
total energy = -14.44886714 Ry
Harris-Foulkes estimate = -14.44886715 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.53E-10, avg # of iterations = 2.0
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 7.3255 7.3255 7.5347
! total energy = -14.44886714 Ry
Harris-Foulkes estimate = -14.44886714 Ry
estimated scf accuracy < 5.8E-10 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.01319424 0.01319424 0.01319424
atom 2 type 1 force = -0.01319424 -0.01319424 -0.01319424
Total force = 0.032319 Total SCF correction = 0.000003
Entering Dynamics: iteration = 17
time = 0.0164 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126390304 -0.126390304 -0.126390304
Si 0.126390304 0.126390304 0.126390304
kinetic energy (Ekin) = 0.00093190 Ry
temperature = 98.08988345 K
Ekin + Etot (const) = -14.44793524 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 0.57 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 = 1.72E-10, avg # of iterations = 3.0
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 7.3135 7.3135 7.5593
! total energy = -14.44868664 Ry
Harris-Foulkes estimate = -14.44868664 Ry
estimated scf accuracy < 9.8E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.01544848 0.01544848 0.01544848
atom 2 type 1 force = -0.01544848 -0.01544848 -0.01544848
Total force = 0.037841 Total SCF correction = 0.000015
Entering Dynamics: iteration = 18
time = 0.0174 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126572885 -0.126572885 -0.126572885
Si 0.126572885 0.126572885 0.126572885
kinetic energy (Ekin) = 0.00075220 Ry
temperature = 79.17521457 K
Ekin + Etot (const) = -14.44793444 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 0.60 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 = 3.17E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.60 secs
total energy = -14.44850323 Ry
Harris-Foulkes estimate = -14.44850322 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.62E-10, avg # of iterations = 1.0
total cpu time spent up to now is 0.61 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 = -14.44850323 Ry
Harris-Foulkes estimate = -14.44850323 Ry
estimated scf accuracy < 1.2E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.01743698 0.01743698 0.01743698
atom 2 type 1 force = -0.01743698 -0.01743698 -0.01743698
Total force = 0.042712 Total SCF correction = 0.000006
Entering Dynamics: iteration = 19
time = 0.0184 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126728700 -0.126728700 -0.126728700
Si 0.126728700 0.126728700 0.126728700
kinetic energy (Ekin) = 0.00056960 Ry
temperature = 59.95473007 K
Ekin + Etot (const) = -14.44793363 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 0.63 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 = 2.44E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.63 secs
total energy = -14.44832922 Ry
Harris-Foulkes estimate = -14.44832922 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.84E-10, avg # of iterations = 2.0
total cpu time spent up to now is 0.64 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7631 7.2939 7.2939 7.5994
! total energy = -14.44832922 Ry
Harris-Foulkes estimate = -14.44832922 Ry
estimated scf accuracy < 1.6E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.01912404 0.01912404 0.01912404
atom 2 type 1 force = -0.01912404 -0.01912404 -0.01912404
Total force = 0.046844 Total SCF correction = 0.000007
Entering Dynamics: iteration = 20
time = 0.0194 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126855161 -0.126855161 -0.126855161
Si 0.126855161 0.126855161 0.126855161
kinetic energy (Ekin) = 0.00039634 Ry
temperature = 41.71802812 K
Ekin + Etot (const) = -14.44793288 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 0.66 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 = 2.54E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.67 secs
total energy = -14.44817620 Ry
Harris-Foulkes estimate = -14.44817620 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.11E-10, avg # of iterations = 2.0
total cpu time spent up to now is 0.67 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7634 7.2865 7.2865 7.6144
! total energy = -14.44817620 Ry
Harris-Foulkes estimate = -14.44817620 Ry
estimated scf accuracy < 1.9E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.02048862 0.02048862 0.02048862
atom 2 type 1 force = -0.02048862 -0.02048862 -0.02048862
Total force = 0.050187 Total SCF correction = 0.000008
Entering Dynamics: iteration = 21
time = 0.0203 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126950174 -0.126950174 -0.126950174
Si 0.126950174 0.126950174 0.126950174
kinetic energy (Ekin) = 0.00024398 Ry
temperature = 25.68133395 K
Ekin + Etot (const) = -14.44793222 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 0.69 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 = 4.22E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.70 secs
total energy = -14.44805431 Ry
Harris-Foulkes estimate = -14.44805431 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.54E-10, avg # of iterations = 2.0
total cpu time spent up to now is 0.70 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7636 7.2810 7.2810 7.6257
! total energy = -14.44805431 Ry
Harris-Foulkes estimate = -14.44805431 Ry
estimated scf accuracy < 2.1E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.02151100 0.02151100 0.02151100
atom 2 type 1 force = -0.02151100 -0.02151100 -0.02151100
Total force = 0.052691 Total SCF correction = 0.000008
Entering Dynamics: iteration = 22
time = 0.0213 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.127012168 -0.127012168 -0.127012168
Si 0.127012168 0.127012168 0.127012168
kinetic energy (Ekin) = 0.00012262 Ry
temperature = 12.90653671 K
Ekin + Etot (const) = -14.44793170 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 0.73 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 = 3.46E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.73 secs
total energy = -14.44797158 Ry
Harris-Foulkes estimate = -14.44797158 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.91E-10, avg # of iterations = 2.0
total cpu time spent up to now is 0.74 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7638 7.2774 7.2774 7.6331
! total energy = -14.44797159 Ry
Harris-Foulkes estimate = -14.44797159 Ry
estimated scf accuracy < 2.3E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.02217660 0.02217660 0.02217660
atom 2 type 1 force = -0.02217660 -0.02217660 -0.02217660
Total force = 0.054321 Total SCF correction = 0.000009
Entering Dynamics: iteration = 23
time = 0.0223 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.127040123 -0.127040123 -0.127040123
Si 0.127040123 0.127040123 0.127040123
kinetic energy (Ekin) = 0.00004024 Ry
temperature = 4.23607699 K
Ekin + Etot (const) = -14.44793134 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 0.76 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 = 3.50E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.76 secs
total energy = -14.44793346 Ry
Harris-Foulkes estimate = -14.44793346 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.18E-10, avg # of iterations = 2.0
total cpu time spent up to now is 0.77 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7638 7.2758 7.2758 7.6364
! total energy = -14.44793346 Ry
Harris-Foulkes estimate = -14.44793346 Ry
estimated scf accuracy < 2.5E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.02247635 0.02247635 0.02247635
atom 2 type 1 force = -0.02247635 -0.02247635 -0.02247635
Total force = 0.055056 Total SCF correction = 0.000009
Entering Dynamics: iteration = 24
time = 0.0232 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.127033577 -0.127033577 -0.127033577
Si 0.127033577 0.127033577 0.127033577
kinetic energy (Ekin) = 0.00000228 Ry
temperature = 0.23997704 K
Ekin + Etot (const) = -14.44793118 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 0.79 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 = 4.26E-10, avg # of iterations = 1.0
total cpu time spent up to now is 0.80 secs
total energy = -14.44794243 Ry
Harris-Foulkes estimate = -14.44794243 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.28E-10, avg # of iterations = 2.0
total cpu time spent up to now is 0.80 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 = -14.44794243 Ry
Harris-Foulkes estimate = -14.44794243 Ry
estimated scf accuracy < 2.5E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.02240600 0.02240600 0.02240600
atom 2 type 1 force = -0.02240600 -0.02240600 -0.02240600
Total force = 0.054883 Total SCF correction = 0.000008
Entering Dynamics: iteration = 25
time = 0.0242 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126992640 -0.126992640 -0.126992640
Si 0.126992640 0.126992640 0.126992640
kinetic energy (Ekin) = 0.00001121 Ry
temperature = 1.18044142 K
Ekin + Etot (const) = -14.44793122 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 0.82 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 = 5.70E-10, avg # of iterations = 2.0
total cpu time spent up to now is 0.83 secs
total energy = -14.44799791 Ry
Harris-Foulkes estimate = -14.44799791 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.17E-10, avg # of iterations = 2.0
total cpu time spent up to now is 0.83 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 = -14.44799792 Ry
Harris-Foulkes estimate = -14.44799792 Ry
estimated scf accuracy < 2.6E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.02196732 0.02196732 0.02196732
atom 2 type 1 force = -0.02196732 -0.02196732 -0.02196732
Total force = 0.053809 Total SCF correction = 0.000009
Entering Dynamics: iteration = 26
time = 0.0252 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126917984 -0.126917984 -0.126917984
Si 0.126917984 0.126917984 0.126917984
kinetic energy (Ekin) = 0.00006646 Ry
temperature = 6.99580792 K
Ekin + Etot (const) = -14.44793146 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 0.85 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 = 7.86E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.86 secs
total energy = -14.44809627 Ry
Harris-Foulkes estimate = -14.44809627 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.05E-10, avg # of iterations = 2.0
total cpu time spent up to now is 0.86 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 = -14.44809628 Ry
Harris-Foulkes estimate = -14.44809627 Ry
estimated scf accuracy < 2.5E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.02116437 0.02116437 0.02116437
atom 2 type 1 force = -0.02116437 -0.02116437 -0.02116437
Total force = 0.051842 Total SCF correction = 0.000009
Entering Dynamics: iteration = 27
time = 0.0261 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126810842 -0.126810842 -0.126810842
Si 0.126810842 0.126810842 0.126810842
kinetic energy (Ekin) = 0.00016440 Ry
temperature = 17.30417152 K
Ekin + Etot (const) = -14.44793188 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 0.88 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 = 6.07E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.89 secs
total energy = -14.44823103 Ry
Harris-Foulkes estimate = -14.44823103 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.79E-10, avg # of iterations = 2.0
total cpu time spent up to now is 0.89 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 = -14.44823103 Ry
Harris-Foulkes estimate = -14.44823103 Ry
estimated scf accuracy < 2.3E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.02001004 0.02001004 0.02001004
atom 2 type 1 force = -0.02001004 -0.02001004 -0.02001004
Total force = 0.049014 Total SCF correction = 0.000010
Entering Dynamics: iteration = 28
time = 0.0271 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126672986 -0.126672986 -0.126672986
Si 0.126672986 0.126672986 0.126672986
kinetic energy (Ekin) = 0.00029857 Ry
temperature = 31.42672195 K
Ekin + Etot (const) = -14.44793246 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 0.92 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 = 6.57E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.92 secs
total energy = -14.44839328 Ry
Harris-Foulkes estimate = -14.44839328 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.40E-10, avg # of iterations = 2.0
total cpu time spent up to now is 0.93 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 = -14.44839329 Ry
Harris-Foulkes estimate = -14.44839328 Ry
estimated scf accuracy < 2.0E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.01852077 0.01852077 0.01852077
atom 2 type 1 force = -0.01852077 -0.01852077 -0.01852077
Total force = 0.045366 Total SCF correction = 0.000008
Entering Dynamics: iteration = 29
time = 0.0281 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126506701 -0.126506701 -0.126506701
Si 0.126506701 0.126506701 0.126506701
kinetic energy (Ekin) = 0.00046012 Ry
temperature = 48.43090233 K
Ekin + Etot (const) = -14.44793317 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 0.95 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 = 6.78E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.95 secs
total energy = -14.44857227 Ry
Harris-Foulkes estimate = -14.44857227 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.84E-10, avg # of iterations = 2.0
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 = -14.44857227 Ry
Harris-Foulkes estimate = -14.44857227 Ry
estimated scf accuracy < 1.8E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.01671677 0.01671677 0.01671677
atom 2 type 1 force = -0.01671677 -0.01671677 -0.01671677
Total force = 0.040948 Total SCF correction = 0.000007
Entering Dynamics: iteration = 30
time = 0.0290 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126314757 -0.126314757 -0.126314757
Si 0.126314757 0.126314757 0.126314757
kinetic energy (Ekin) = 0.00063832 Ry
temperature = 67.18822489 K
Ekin + Etot (const) = -14.44793396 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 0.97 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 = 7.01E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.98 secs
total energy = -14.44875604 Ry
Harris-Foulkes estimate = -14.44875604 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.30E-10, avg # of iterations = 2.0
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 = -14.44875604 Ry
Harris-Foulkes estimate = -14.44875604 Ry
estimated scf accuracy < 1.4E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.01462452 0.01462452 0.01462452
atom 2 type 1 force = -0.01462452 -0.01462452 -0.01462452
Total force = 0.035823 Total SCF correction = 0.000007
Entering Dynamics: iteration = 31
time = 0.0300 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126100366 -0.126100366 -0.126100366
Si 0.126100366 0.126100366 0.126100366
kinetic energy (Ekin) = 0.00082127 Ry
temperature = 86.44553936 K
Ekin + Etot (const) = -14.44793477 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 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 = 3.02E-10, avg # of iterations = 3.0
total cpu time spent up to now is 1.01 secs
total energy = -14.44893221 Ry
Harris-Foulkes estimate = -14.44893221 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.79E-10, avg # of iterations = 2.0
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 = -14.44893222 Ry
Harris-Foulkes estimate = -14.44893222 Ry
estimated scf accuracy < 1.1E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.01227485 0.01227485 0.01227485
atom 2 type 1 force = -0.01227485 -0.01227485 -0.01227485
Total force = 0.030067 Total SCF correction = 0.000007
Entering Dynamics: iteration = 32
time = 0.0310 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.125867133 -0.125867133 -0.125867133
Si 0.125867133 0.125867133 0.125867133
kinetic energy (Ekin) = 0.00099665 Ry
temperature = 104.90609209 K
Ekin + Etot (const) = -14.44793556 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 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 = 2.60E-10, avg # of iterations = 3.0
total cpu time spent up to now is 1.04 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7617 7.3439 7.3439 7.4974
! total energy = -14.44908882 Ry
Harris-Foulkes estimate = -14.44908882 Ry
estimated scf accuracy < 1.0E-08 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00970345 0.00970345 0.00970345
atom 2 type 1 force = -0.00970345 -0.00970345 -0.00970345
Total force = 0.023769 Total SCF correction = 0.000031
Entering Dynamics: iteration = 33
time = 0.0319 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.125619006 -0.125619006 -0.125619006
Si 0.125619006 0.125619006 0.125619006
kinetic energy (Ekin) = 0.00115254 Ry
temperature = 121.31454708 K
Ekin + Etot (const) = -14.44793628 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 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 = 1.38E-10, avg # of iterations = 3.0
total cpu time spent up to now is 1.07 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 = -14.44921507 Ry
Harris-Foulkes estimate = -14.44921507 Ry
estimated scf accuracy < 6.1E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00694580 0.00694580 0.00694580
atom 2 type 1 force = -0.00694580 -0.00694580 -0.00694580
Total force = 0.017014 Total SCF correction = 0.000019
Entering Dynamics: iteration = 34
time = 0.0329 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.125360217 -0.125360217 -0.125360217
Si 0.125360217 0.125360217 0.125360217
kinetic energy (Ekin) = 0.00127817 Ry
temperature = 134.53778389 K
Ekin + Etot (const) = -14.44793690 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 1.10 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 = 2.56E-10, avg # of iterations = 3.0
total cpu time spent up to now is 1.10 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7613 7.3736 7.3736 7.4375
! total energy = -14.44930213 Ry
Harris-Foulkes estimate = -14.44930213 Ry
estimated scf accuracy < 5.8E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00406062 0.00406062 0.00406062
atom 2 type 1 force = -0.00406062 -0.00406062 -0.00406062
Total force = 0.009946 Total SCF correction = 0.000039
Entering Dynamics: iteration = 35
time = 0.0339 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.125095196 -0.125095196 -0.125095196
Si 0.125095196 0.125095196 0.125095196
kinetic energy (Ekin) = 0.00136478 Ry
temperature = 143.65482570 K
Ekin + Etot (const) = -14.44793735 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 1.13 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 = 7.66E-11, avg # of iterations = 3.0
total cpu time spent up to now is 1.13 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7612 7.3893 7.3893 7.4059
! total energy = -14.44934374 Ry
Harris-Foulkes estimate = -14.44934374 Ry
estimated scf accuracy < 4.1E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00107219 0.00107219 0.00107219
atom 2 type 1 force = -0.00107219 -0.00107219 -0.00107219
Total force = 0.002626 Total SCF correction = 0.000037
Entering Dynamics: iteration = 36
time = 0.0348 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.124828529 -0.124828529 -0.124828529
Si 0.124828529 0.124828529 0.124828529
kinetic energy (Ekin) = 0.00140615 Ry
temperature = 148.00871705 K
Ekin + Etot (const) = -14.44793759 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 1.16 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 = 2.65E-10, avg # of iterations = 3.0
total cpu time spent up to now is 1.16 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7613 7.3749 7.4049 7.4049
! total energy = -14.44933670 Ry
Harris-Foulkes estimate = -14.44933670 Ry
estimated scf accuracy < 4.2E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00194241 -0.00194241 -0.00194241
atom 2 type 1 force = 0.00194241 0.00194241 0.00194241
Total force = 0.004758 Total SCF correction = 0.000044
Entering Dynamics: iteration = 37
time = 0.0358 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.124564843 -0.124564843 -0.124564843
Si 0.124564843 0.124564843 0.124564843
kinetic energy (Ekin) = 0.00139909 Ry
temperature = 147.26597636 K
Ekin + Etot (const) = -14.44793761 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 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 = 6.50E-11, avg # of iterations = 3.0
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):
-4.7614 7.3435 7.4207 7.4207
! total energy = -14.44928114 Ry
Harris-Foulkes estimate = -14.44928114 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 = -0.00496203 -0.00496203 -0.00496203
atom 2 type 1 force = 0.00496203 0.00496203 0.00496203
Total force = 0.012154 Total SCF correction = 0.000062
Entering Dynamics: iteration = 38
time = 0.0368 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.124308774 -0.124308774 -0.124308774
Si 0.124308774 0.124308774 0.124308774
kinetic energy (Ekin) = 0.00134374 Ry
temperature = 141.43921111 K
Ekin + Etot (const) = -14.44793740 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 1.22 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 = 3.28E-10, avg # of iterations = 3.0
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):
-4.7615 7.3140 7.4355 7.4355
! total energy = -14.44918059 Ry
Harris-Foulkes estimate = -14.44918060 Ry
estimated scf accuracy < 8.0E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00789612 -0.00789612 -0.00789612
atom 2 type 1 force = 0.00789612 0.00789612 0.00789612
Total force = 0.019341 Total SCF correction = 0.000056
Entering Dynamics: iteration = 39
time = 0.0377 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.124064825 -0.124064825 -0.124064825
Si 0.124064825 0.124064825 0.124064825
kinetic energy (Ekin) = 0.00124362 Ry
temperature = 130.90148276 K
Ekin + Etot (const) = -14.44793697 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 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 = 1.40E-10, avg # of iterations = 3.0
total cpu time spent up to now is 1.25 secs
total energy = -14.44904180 Ry
Harris-Foulkes estimate = -14.44904181 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.69E-10, avg # of iterations = 2.0
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):
-4.7618 7.2852 7.4501 7.4501
! total energy = -14.44904181 Ry
Harris-Foulkes estimate = -14.44904181 Ry
estimated scf accuracy < 3.0E-10 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.01072805 -0.01072805 -0.01072805
atom 2 type 1 force = 0.01072805 0.01072805 0.01072805
Total force = 0.026278 Total SCF correction = 0.000002
Entering Dynamics: iteration = 40
time = 0.0387 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123837343 -0.123837343 -0.123837343
Si 0.123837343 0.123837343 0.123837343
kinetic energy (Ekin) = 0.00110549 Ry
temperature = 116.36155772 K
Ekin + Etot (const) = -14.44793632 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 1.28 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 = 1.51E-10, avg # of iterations = 3.0
total cpu time spent up to now is 1.29 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7621 7.2585 7.4636 7.4636
! total energy = -14.44887432 Ry
Harris-Foulkes estimate = -14.44887431 Ry
estimated scf accuracy < 6.1E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.01337866 -0.01337866 -0.01337866
atom 2 type 1 force = 0.01337866 0.01337866 0.01337866
Total force = 0.032771 Total SCF correction = 0.000009
Entering Dynamics: iteration = 41
time = 0.0397 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123630396 -0.123630396 -0.123630396
Si 0.123630396 0.123630396 0.123630396
kinetic energy (Ekin) = 0.00093876 Ry
temperature = 98.81208142 K
Ekin + Etot (const) = -14.44793556 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 1.31 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 = 1.62E-10, avg # of iterations = 3.0
total cpu time spent up to now is 1.31 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 = -14.44868983 Ry
Harris-Foulkes estimate = -14.44868983 Ry
estimated scf accuracy < 9.9E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.01580665 -0.01580665 -0.01580665
atom 2 type 1 force = 0.01580665 0.01580665 0.01580665
Total force = 0.038718 Total SCF correction = 0.000019
Entering Dynamics: iteration = 42
time = 0.0406 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123447712 -0.123447712 -0.123447712
Si 0.123447712 0.123447712 0.123447712
kinetic energy (Ekin) = 0.00075513 Ry
temperature = 79.48402615 K
Ekin + Etot (const) = -14.44793469 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 1.34 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 = 3.17E-10, avg # of iterations = 3.0
total cpu time spent up to now is 1.34 secs
total energy = -14.44850139 Ry
Harris-Foulkes estimate = -14.44850139 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.76E-10, avg # of iterations = 2.0
total cpu time spent up to now is 1.35 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7628 7.2131 7.4867 7.4867
! total energy = -14.44850139 Ry
Harris-Foulkes estimate = -14.44850139 Ry
estimated scf accuracy < 1.3E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.01796371 -0.01796371 -0.01796371
atom 2 type 1 force = 0.01796371 0.01796371 0.01796371
Total force = 0.044002 Total SCF correction = 0.000007
Entering Dynamics: iteration = 43
time = 0.0416 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123292600 -0.123292600 -0.123292600
Si 0.123292600 0.123292600 0.123292600
kinetic energy (Ekin) = 0.00056758 Ry
temperature = 59.74208703 K
Ekin + Etot (const) = -14.44793381 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 1.37 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 = 2.35E-10, avg # of iterations = 3.0
total cpu time spent up to now is 1.37 secs
total energy = -14.44832246 Ry
Harris-Foulkes estimate = -14.44832247 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.11E-10, avg # of iterations = 2.0
total cpu time spent up to now is 1.38 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7632 7.1951 7.4959 7.4959
! total energy = -14.44832247 Ry
Harris-Foulkes estimate = -14.44832247 Ry
estimated scf accuracy < 1.7E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.01980278 -0.01980278 -0.01980278
atom 2 type 1 force = 0.01980278 0.01980278 0.01980278
Total force = 0.048507 Total SCF correction = 0.000007
Entering Dynamics: iteration = 44
time = 0.0426 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123167885 -0.123167885 -0.123167885
Si 0.123167885 0.123167885 0.123167885
kinetic energy (Ekin) = 0.00038949 Ry
temperature = 40.99671841 K
Ekin + Etot (const) = -14.44793298 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 1.40 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 = 2.67E-10, avg # of iterations = 3.0
total cpu time spent up to now is 1.41 secs
total energy = -14.44816594 Ry
Harris-Foulkes estimate = -14.44816594 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.23E-10, avg # of iterations = 2.0
total cpu time spent up to now is 1.41 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7635 7.1806 7.5034 7.5034
! total energy = -14.44816594 Ry
Harris-Foulkes estimate = -14.44816594 Ry
estimated scf accuracy < 2.1E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.02128736 -0.02128736 -0.02128736
atom 2 type 1 force = 0.02128736 0.02128736 0.02128736
Total force = 0.052143 Total SCF correction = 0.000008
Entering Dynamics: iteration = 45
time = 0.0435 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123075845 -0.123075845 -0.123075845
Si 0.123075845 0.123075845 0.123075845
kinetic energy (Ekin) = 0.00023370 Ry
temperature = 24.59864537 K
Ekin + Etot (const) = -14.44793225 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 1.43 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 = 5.48E-10, avg # of iterations = 3.0
total cpu time spent up to now is 1.44 secs
total energy = -14.44804316 Ry
Harris-Foulkes estimate = -14.44804316 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.70E-10, avg # of iterations = 2.0
total cpu time spent up to now is 1.44 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7637 7.1699 7.5088 7.5088
! total energy = -14.44804316 Ry
Harris-Foulkes estimate = -14.44804316 Ry
estimated scf accuracy < 2.4E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.02238664 -0.02238664 -0.02238664
atom 2 type 1 force = 0.02238664 0.02238664 0.02238664
Total force = 0.054836 Total SCF correction = 0.000008
Entering Dynamics: iteration = 46
time = 0.0445 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123018168 -0.123018168 -0.123018168
Si 0.123018168 0.123018168 0.123018168
kinetic energy (Ekin) = 0.00011150 Ry
temperature = 11.73600891 K
Ekin + Etot (const) = -14.44793167 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 1.47 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 = 4.14E-10, avg # of iterations = 3.0
total cpu time spent up to now is 1.47 secs
total energy = -14.44796306 Ry
Harris-Foulkes estimate = -14.44796306 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.10E-10, avg # of iterations = 2.0
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):
-4.7639 7.1632 7.5123 7.5123
! total energy = -14.44796307 Ry
Harris-Foulkes estimate = -14.44796307 Ry
estimated scf accuracy < 2.6E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.02307685 -0.02307685 -0.02307685
atom 2 type 1 force = 0.02307685 0.02307685 0.02307685
Total force = 0.056527 Total SCF correction = 0.000009
Entering Dynamics: iteration = 47
time = 0.0455 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.122995911 -0.122995911 -0.122995911
Si 0.122995911 0.122995911 0.122995911
kinetic energy (Ekin) = 0.00003178 Ry
temperature = 3.34531154 K
Ekin + Etot (const) = -14.44793129 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 1.50 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 = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.88E-10, avg # of iterations = 2.0
total cpu time spent up to now is 1.50 secs
total energy = -14.44793151 Ry
Harris-Foulkes estimate = -14.44793151 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 = 2.0
total cpu time spent up to now is 1.51 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7639 7.1606 7.5136 7.5136
! total energy = -14.44793151 Ry
Harris-Foulkes estimate = -14.44793151 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 = -0.02334318 -0.02334318 -0.02334318
atom 2 type 1 force = 0.02334318 0.02334318 0.02334318
Total force = 0.057179 Total SCF correction = 0.000009
Entering Dynamics: iteration = 48
time = 0.0464 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123009486 -0.123009486 -0.123009486
Si 0.123009486 0.123009486 0.123009486
kinetic energy (Ekin) = 0.00000037 Ry
temperature = 0.03946470 K
Ekin + Etot (const) = -14.44793114 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 1.53 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 = 4.70E-10, avg # of iterations = 2.0
total cpu time spent up to now is 1.53 secs
total energy = -14.44795080 Ry
Harris-Foulkes estimate = -14.44795080 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.45E-10, avg # of iterations = 2.0
total cpu time spent up to now is 1.54 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7639 7.1622 7.5128 7.5128
! total energy = -14.44795080 Ry
Harris-Foulkes estimate = -14.44795080 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 = -0.02318056 -0.02318056 -0.02318056
atom 2 type 1 force = 0.02318056 0.02318056 0.02318056
Total force = 0.056781 Total SCF correction = 0.000010
Entering Dynamics: iteration = 49
time = 0.0474 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123058641 -0.123058641 -0.123058641
Si 0.123058641 0.123058641 0.123058641
kinetic energy (Ekin) = 0.00001957 Ry
temperature = 2.06022215 K
Ekin + Etot (const) = -14.44793123 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 1.56 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 = 6.72E-10, avg # of iterations = 3.0
total cpu time spent up to now is 1.57 secs
total energy = -14.44801952 Ry
Harris-Foulkes estimate = -14.44801952 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 = 2.0
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):
-4.7638 7.1679 7.5099 7.5099
! total energy = -14.44801953 Ry
Harris-Foulkes estimate = -14.44801952 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 = -0.02259179 -0.02259179 -0.02259179
atom 2 type 1 force = 0.02259179 0.02259179 0.02259179
Total force = 0.055338 Total SCF correction = 0.000009
Entering Dynamics: iteration = 50
time = 0.0484 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123142473 -0.123142473 -0.123142473
Si 0.123142473 0.123142473 0.123142473
kinetic energy (Ekin) = 0.00008797 Ry
temperature = 9.25961655 K
Ekin + Etot (const) = -14.44793156 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
first order charge density extrapolation
total cpu time spent up to now is 1.58 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 = 9.58E-10, avg # of iterations = 3.0
total cpu time spent up to now is 1.58 secs
total energy = -14.44813266 Ry
Harris-Foulkes estimate = -14.44813266 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.10E-10, avg # of iterations = 2.0
total cpu time spent up to now is 1.58 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7635 7.1776 7.5049 7.5049
! total energy = -14.44813266 Ry
Harris-Foulkes estimate = -14.44813266 Ry
estimated scf accuracy < 2.7E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.02158988 -0.02158988 -0.02158988
atom 2 type 1 force = 0.02158988 0.02158988 0.02158988
Total force = 0.052884 Total SCF correction = 0.000009
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 : 1.60s CPU time, 1.78s wall time
init_run : 0.02s CPU
electrons : 0.34s CPU ( 51 calls, 0.007 s avg)
update_pot : 0.17s CPU ( 50 calls, 0.003 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 : 0.21s CPU ( 139 calls, 0.001 s avg)
sum_band : 0.04s CPU ( 139 calls, 0.000 s avg)
v_of_rho : 0.06s CPU ( 140 calls, 0.000 s avg)
mix_rho : 0.01s CPU ( 139 calls, 0.000 s avg)
Called by c_bands:
init_us_2 : 0.01s CPU ( 279 calls, 0.000 s avg)
cegterg : 0.20s CPU ( 139 calls, 0.001 s avg)
Called by *egterg:
h_psi : 0.16s CPU ( 444 calls, 0.000 s avg)
g_psi : 0.00s CPU ( 304 calls, 0.000 s avg)
cdiaghg : 0.02s CPU ( 343 calls, 0.000 s avg)
Called by h_psi:
add_vuspsi : 0.01s CPU ( 444 calls, 0.000 s avg)
General routines
calbec : 0.00s CPU ( 495 calls, 0.000 s avg)
cft3 : 0.06s CPU ( 622 calls, 0.000 s avg)
cft3s : 0.15s CPU ( 3650 calls, 0.000 s avg)
davcio : 0.00s CPU ( 89 calls, 0.000 s avg)
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