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Program PWSCF v.3.2cvs starts ...
Today is 4Sep2007 at 22: 4:22
Ultrasoft (Vanderbilt) Pseudopotentials
Current dimensions of program pwscf are:
ntypx = 10 npk = 40000 lmax = 3
nchix = 6 ndmx = 2500 nbrx = 14 nqfx = 8
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 = 10
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.vbc.UPF
Pseudo is Norm-conserving, Zval = 4.0
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 0.10 secs
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 0.11 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 0.12 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 0.13 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 0.13 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 0.14 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 0.15 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
DISTANCE = 4.33880133244481
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 0.18 secs
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 0.19 secs
total energy = -14.44798775 Ry
Harris-Foulkes estimate = -14.44801425 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 0.20 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
DISTANCE = 4.34130019238249
ATOMIC_POSITIONS (alat)
Si -0.123106623 -0.123106623 -0.123106623
Si 0.123106623 0.123106623 0.123106623
kinetic energy (Ekin) = 0.00005655 Ry
temperature = 5.95210776 K
Ekin + Etot (const) = -14.44793121 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 0.23 secs
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 = 2.29E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.24 secs
total energy = -14.44808489 Ry
Harris-Foulkes estimate = -14.44810432 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.73E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.25 secs
total energy = -14.44808491 Ry
Harris-Foulkes estimate = -14.44808490 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.43E-10, avg # of iterations = 1.0
total cpu time spent up to now is 0.25 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7636 7.1734 7.5070 7.5070
! total energy = -14.44808491 Ry
Harris-Foulkes estimate = -14.44808491 Ry
estimated scf accuracy < 3.0E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.02202040 -0.02202040 -0.02202040
atom 2 type 1 force = 0.02202040 0.02202040 0.02202040
Total force = 0.053939 Total SCF correction = 0.000004
Entering Dynamics: iteration = 3
time = 0.0029 pico-seconds
DISTANCE = 4.34499099596974
ATOMIC_POSITIONS (alat)
Si -0.123211283 -0.123211283 -0.123211283
Si 0.123211283 0.123211283 0.123211283
kinetic energy (Ekin) = 0.00015324 Ry
temperature = 16.12984153 K
Ekin + Etot (const) = -14.44793167 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 0.28 secs
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 = 4.32E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.30 secs
total energy = -14.44822165 Ry
Harris-Foulkes estimate = -14.44822039 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 = 2.0
total cpu time spent up to now is 0.30 secs
total energy = -14.44822169 Ry
Harris-Foulkes estimate = -14.44822168 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.24E-10, avg # of iterations = 1.0
total cpu time spent up to now is 0.31 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 < 8.2E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.02077097 -0.02077097 -0.02077097
atom 2 type 1 force = 0.02077097 0.02077097 0.02077097
Total force = 0.050878 Total SCF correction = 0.000006
Entering Dynamics: iteration = 4
time = 0.0039 pico-seconds
DISTANCE = 4.34980611305066
ATOMIC_POSITIONS (alat)
Si -0.123347826 -0.123347826 -0.123347826
Si 0.123347826 0.123347826 0.123347826
kinetic energy (Ekin) = 0.00028939 Ry
temperature = 30.46061548 K
Ekin + Etot (const) = -14.44793230 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 0.34 secs
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 = 7.37E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.35 secs
total energy = -14.44838810 Ry
Harris-Foulkes estimate = -14.44838409 Ry
estimated scf accuracy < 0.00000052 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.51E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.36 secs
total energy = -14.44838817 Ry
Harris-Foulkes estimate = -14.44838815 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.42E-10, avg # of iterations = 1.0
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):
-4.7631 7.2015 7.4926 7.4926
! total energy = -14.44838817 Ry
Harris-Foulkes estimate = -14.44838817 Ry
estimated scf accuracy < 1.3E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.01914693 -0.01914693 -0.01914693
atom 2 type 1 force = 0.01914693 0.01914693 0.01914693
Total force = 0.046900 Total SCF correction = 0.000007
Entering Dynamics: iteration = 5
time = 0.0048 pico-seconds
DISTANCE = 4.35565763550620
ATOMIC_POSITIONS (alat)
Si -0.123513758 -0.123513758 -0.123513758
Si 0.123513758 0.123513758 0.123513758
kinetic energy (Ekin) = 0.00045509 Ry
temperature = 47.90173640 K
Ekin + Etot (const) = -14.44793308 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 0.39 secs
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.09E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.40 secs
total energy = -14.44857220 Ry
Harris-Foulkes estimate = -14.44856695 Ry
estimated scf accuracy < 0.00000077 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.62E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.41 secs
total energy = -14.44857229 Ry
Harris-Foulkes estimate = -14.44857226 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.98E-10, avg # of iterations = 1.0
total cpu time spent up to now is 0.42 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7627 7.2209 7.4828 7.4828
! total energy = -14.44857229 Ry
Harris-Foulkes estimate = -14.44857229 Ry
estimated scf accuracy < 1.9E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.01718204 -0.01718204 -0.01718204
atom 2 type 1 force = 0.01718204 0.01718204 0.01718204
Total force = 0.042087 Total SCF correction = 0.000009
Entering Dynamics: iteration = 6
time = 0.0058 pico-seconds
DISTANCE = 4.36243920570841
ATOMIC_POSITIONS (alat)
Si -0.123706063 -0.123706063 -0.123706063
Si 0.123706063 0.123706063 0.123706063
kinetic energy (Ekin) = 0.00063835 Ry
temperature = 67.19166168 K
Ekin + Etot (const) = -14.44793394 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 0.45 secs
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 = 1.46E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.46 secs
total energy = -14.44876071 Ry
Harris-Foulkes estimate = -14.44875447 Ry
estimated scf accuracy < 0.00000103 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.29E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.47 secs
total energy = -14.44876084 Ry
Harris-Foulkes estimate = -14.44876080 Ry
estimated scf accuracy < 0.00000009 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.07E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.47 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 = -14.44876085 Ry
Harris-Foulkes estimate = -14.44876084 Ry
estimated scf accuracy < 2.6E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.01491670 -0.01491670 -0.01491670
atom 2 type 1 force = 0.01491670 0.01491670 0.01491670
Total force = 0.036538 Total SCF correction = 0.000011
Entering Dynamics: iteration = 7
time = 0.0068 pico-seconds
DISTANCE = 4.37002820303762
ATOMIC_POSITIONS (alat)
Si -0.123921265 -0.123921265 -0.123921265
Si 0.123921265 0.123921265 0.123921265
kinetic energy (Ekin) = 0.00082601 Ry
temperature = 86.94484916 K
Ekin + Etot (const) = -14.44793483 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 0.50 secs
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 = 1.67E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.51 secs
total energy = -14.44894023 Ry
Harris-Foulkes estimate = -14.44893532 Ry
estimated scf accuracy < 0.00000130 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.63E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.52 secs
total energy = -14.44894039 Ry
Harris-Foulkes estimate = -14.44894035 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.34E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.53 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 = -14.44894040 Ry
Harris-Foulkes estimate = -14.44894040 Ry
estimated scf accuracy < 3.4E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.01239686 -0.01239686 -0.01239686
atom 2 type 1 force = 0.01239686 0.01239686 0.01239686
Total force = 0.030366 Total SCF correction = 0.000012
Entering Dynamics: iteration = 8
time = 0.0077 pico-seconds
DISTANCE = 4.37828823098771
ATOMIC_POSITIONS (alat)
Si -0.124155496 -0.124155496 -0.124155496
Si 0.124155496 0.124155496 0.124155496
kinetic energy (Ekin) = 0.00100472 Ry
temperature = 105.75505483 K
Ekin + Etot (const) = -14.44793568 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 0.56 secs
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 = 1.98E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.57 secs
total energy = -14.44909811 Ry
Harris-Foulkes estimate = -14.44909215 Ry
estimated scf accuracy < 0.00000155 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.94E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.58 secs
total energy = -14.44909830 Ry
Harris-Foulkes estimate = -14.44909825 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.58E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.58 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 = -14.44909831 Ry
Harris-Foulkes estimate = -14.44909831 Ry
estimated scf accuracy < 4.1E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00967145 -0.00967145 -0.00967145
atom 2 type 1 force = 0.00967145 0.00967145 0.00967145
Total force = 0.023690 Total SCF correction = 0.000013
Entering Dynamics: iteration = 9
time = 0.0087 pico-seconds
DISTANCE = 4.38707176540684
ATOMIC_POSITIONS (alat)
Si -0.124404571 -0.124404571 -0.124404571
Si 0.124404571 0.124404571 0.124404571
kinetic energy (Ekin) = 0.00116188 Ry
temperature = 122.29727125 K
Ekin + Etot (const) = -14.44793643 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 0.61 secs
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 = 2.24E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.62 secs
total energy = -14.44922338 Ry
Harris-Foulkes estimate = -14.44921643 Ry
estimated scf accuracy < 0.00000176 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.19E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.63 secs
total energy = -14.44922360 Ry
Harris-Foulkes estimate = -14.44922354 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.78E-09, avg # of iterations = 1.0
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):
-4.7615 7.3250 7.4299 7.4299
! total energy = -14.44922360 Ry
Harris-Foulkes estimate = -14.44922360 Ry
estimated scf accuracy < 4.7E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00679311 -0.00679311 -0.00679311
atom 2 type 1 force = 0.00679311 0.00679311 0.00679311
Total force = 0.016640 Total SCF correction = 0.000014
Entering Dynamics: iteration = 10
time = 0.0097 pico-seconds
DISTANCE = 4.39622300456644
ATOMIC_POSITIONS (alat)
Si -0.124664073 -0.124664073 -0.124664073
Si 0.124664073 0.124664073 0.124664073
kinetic energy (Ekin) = 0.00128657 Ry
temperature = 135.42156080 K
Ekin + Etot (const) = -14.44793704 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 0.65 secs
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-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.66 secs
total energy = -14.44930749 Ry
Harris-Foulkes estimate = -14.44929962 Ry
estimated scf accuracy < 0.00000191 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.39E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.67 secs
total energy = -14.44930774 Ry
Harris-Foulkes estimate = -14.44930767 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.93E-09, avg # of iterations = 1.0
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):
-4.7613 7.3555 7.4146 7.4146
! total energy = -14.44930774 Ry
Harris-Foulkes estimate = -14.44930774 Ry
estimated scf accuracy < 5.2E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00381567 -0.00381567 -0.00381567
atom 2 type 1 force = 0.00381567 0.00381567 0.00381567
Total force = 0.009346 Total SCF correction = 0.000015
The maximum number of steps has been reached.
End of molecular dynamics calculation
diffusion coefficients :
atom 1 D = 0.00000042 cm^2/s
atom 2 D = 0.00000042 cm^2/s
< D > = 0.00000042 cm^2/s
Writing output data file pwscf.save
PWSCF : 0.70s CPU time, 0.93s wall time
init_run : 0.07s CPU
electrons : 0.29s CPU ( 11 calls, 0.026 s avg)
update_pot : 0.06s CPU ( 10 calls, 0.006 s avg)
forces : 0.03s CPU ( 11 calls, 0.003 s avg)
electrons : 0.29s CPU ( 11 calls, 0.026 s avg)
c_bands : 0.14s CPU ( 45 calls, 0.003 s avg)
sum_band : 0.03s CPU ( 45 calls, 0.001 s avg)
v_of_rho : 0.07s CPU ( 46 calls, 0.001 s avg)
v_h : 0.01s CPU ( 46 calls, 0.000 s avg)
v_xc : 0.06s CPU ( 46 calls, 0.001 s avg)
mix_rho : 0.00s CPU ( 45 calls, 0.000 s avg)
c_bands : 0.14s CPU ( 45 calls, 0.003 s avg)
init_us_2 : 0.01s CPU ( 91 calls, 0.000 s avg)
cegterg : 0.13s CPU ( 45 calls, 0.003 s avg)
sum_band : 0.03s CPU ( 45 calls, 0.001 s avg)
wfcrot : 0.00s CPU
cegterg : 0.13s CPU ( 45 calls, 0.003 s avg)
h_psi : 0.10s CPU ( 118 calls, 0.001 s avg)
g_psi : 0.00s CPU ( 72 calls, 0.000 s avg)
overlap : 0.00s CPU ( 72 calls, 0.000 s avg)
diaghg : 0.02s CPU ( 97 calls, 0.000 s avg)
update : 0.00s CPU ( 72 calls, 0.000 s avg)
last : 0.00s CPU ( 45 calls, 0.000 s avg)
h_psi : 0.10s CPU ( 118 calls, 0.001 s avg)
init : 0.00s CPU ( 118 calls, 0.000 s avg)
firstfft : 0.04s CPU ( 425 calls, 0.000 s avg)
secondfft : 0.04s CPU ( 425 calls, 0.000 s avg)
add_vuspsi : 0.00s CPU ( 118 calls, 0.000 s avg)
General routines
ccalbec : 0.00s CPU ( 129 calls, 0.000 s avg)
cft3 : 0.03s CPU ( 180 calls, 0.000 s avg)
cft3s : 0.09s CPU ( 1030 calls, 0.000 s avg)
davcio : 0.00s CPU ( 35 calls, 0.000 s avg)
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