mirror of https://gitlab.com/QEF/q-e.git
3524 lines
110 KiB
Plaintext
3524 lines
110 KiB
Plaintext
|
|
Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:11: 6
|
|
|
|
This program is part of the open-source Quantum ESPRESSO suite
|
|
for quantum simulation of materials; please cite
|
|
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
|
URL http://www.quantum-espresso.org",
|
|
in publications or presentations arising from this work. More details at
|
|
http://www.quantum-espresso.org/quote
|
|
|
|
Serial version
|
|
Reading input from md-pot_extrap1.in
|
|
|
|
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
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 121 121 31 869 869 113
|
|
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 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 ( 1 1 0 0 0 0)
|
|
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 alat)
|
|
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/alat)
|
|
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:
|
|
/home/giannozz/trunk/espresso/test-suite/..//pseudo/Si.pz-vbc.UPF
|
|
MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
|
|
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 found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat 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/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
|
|
|
Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15)
|
|
|
|
Estimated max dynamical RAM per process > 0.74 MB
|
|
|
|
Initial potential from superposition of free atoms
|
|
|
|
starting charge 7.99901, renormalised to 8.00000
|
|
Starting wfc are 8 randomized atomic wfcs
|
|
|
|
total cpu time spent up to now is 0.0 secs
|
|
|
|
per-process dynamical memory: 0.7 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 0.0 secs
|
|
|
|
total energy = -14.43210225 Ry
|
|
Harris-Foulkes estimate = -14.55434296 Ry
|
|
estimated scf accuracy < 0.32483609 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 0.0 secs
|
|
|
|
total energy = -14.44687979 Ry
|
|
Harris-Foulkes estimate = -14.44915621 Ry
|
|
estimated scf accuracy < 0.01104147 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.38E-04, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.0 secs
|
|
|
|
total energy = -14.44790249 Ry
|
|
Harris-Foulkes estimate = -14.44786986 Ry
|
|
estimated scf accuracy < 0.00019990 Ry
|
|
|
|
iteration # 4 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.50E-06, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.0 secs
|
|
|
|
total energy = -14.44793341 Ry
|
|
Harris-Foulkes estimate = -14.44793322 Ry
|
|
estimated scf accuracy < 0.00000435 Ry
|
|
|
|
iteration # 5 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.43E-08, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 0.0 secs
|
|
|
|
total energy = -14.44793716 Ry
|
|
Harris-Foulkes estimate = -14.44793752 Ry
|
|
estimated scf accuracy < 0.00000145 Ry
|
|
|
|
iteration # 6 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.81E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.0 secs
|
|
|
|
total energy = -14.44793726 Ry
|
|
Harris-Foulkes estimate = -14.44793727 Ry
|
|
estimated scf accuracy < 0.00000015 Ry
|
|
|
|
iteration # 7 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.91E-09, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 0.0 secs
|
|
|
|
total energy = -14.44793732 Ry
|
|
Harris-Foulkes estimate = -14.44793736 Ry
|
|
estimated scf accuracy < 0.00000013 Ry
|
|
|
|
iteration # 8 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.69E-09, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
total energy = -14.44793732 Ry
|
|
Harris-Foulkes estimate = -14.44793733 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 9 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.98E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
total energy = -14.44793732 Ry
|
|
Harris-Foulkes estimate = -14.44793737 Ry
|
|
estimated scf accuracy < 0.00000017 Ry
|
|
|
|
iteration # 10 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.98E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7639 7.1610 7.5134 7.5134
|
|
|
|
highest occupied level (ev): 7.5134
|
|
|
|
! total energy = -14.44793733 Ry
|
|
Harris-Foulkes estimate = -14.44793734 Ry
|
|
estimated scf accuracy < 7.9E-09 Ry
|
|
|
|
convergence has been achieved in 10 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.02329815 -0.02329818 -0.02329844
|
|
atom 2 type 1 force = 0.02329815 0.02329818 0.02329844
|
|
|
|
Total force = 0.057069 Total SCF correction = 0.000004
|
|
|
|
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 -0.123017881 -0.123017881 -0.123017881
|
|
Si 0.123017881 0.123017881 0.123017881
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00000000 Ry
|
|
temperature = 0.00000000 K
|
|
Ekin + Etot (const) = -14.44793733 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 0.1 secs
|
|
|
|
per-process dynamical memory: 0.9 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 1.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.61E-10, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
total energy = -14.44796266 Ry
|
|
Harris-Foulkes estimate = -14.44796267 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.60E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
total energy = -14.44796266 Ry
|
|
Harris-Foulkes estimate = -14.44796267 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.51E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7639 7.1631 7.5123 7.5123
|
|
|
|
highest occupied level (ev): 7.5123
|
|
|
|
! total energy = -14.44796266 Ry
|
|
Harris-Foulkes estimate = -14.44796266 Ry
|
|
estimated scf accuracy < 6.4E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.02308264 -0.02308255 -0.02308267
|
|
atom 2 type 1 force = 0.02308264 0.02308255 0.02308267
|
|
|
|
Total force = 0.056541 Total SCF correction = 0.000005
|
|
|
|
Entering Dynamics: iteration = 2
|
|
time = 0.0019 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123071192 -0.123071192 -0.123071192
|
|
Si 0.123071192 0.123071192 0.123071192
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00002521 Ry
|
|
temperature = 2.65359889 K
|
|
Ekin + Etot (const) = -14.44793745 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 0.1 secs
|
|
|
|
per-process dynamical memory: 0.9 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 = 6.91E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
total energy = -14.44803679 Ry
|
|
Harris-Foulkes estimate = -14.44803679 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.16E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7637 7.1694 7.5091 7.5091
|
|
|
|
highest occupied level (ev): 7.5091
|
|
|
|
! total energy = -14.44803679 Ry
|
|
Harris-Foulkes estimate = -14.44803679 Ry
|
|
estimated scf accuracy < 3.6E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.02244208 -0.02244171 -0.02244166
|
|
atom 2 type 1 force = 0.02244208 0.02244171 0.02244166
|
|
|
|
Total force = 0.054971 Total SCF correction = 0.000013
|
|
|
|
Entering Dynamics: iteration = 3
|
|
time = 0.0029 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123158950 -0.123158950 -0.123158950
|
|
Si 0.123158950 0.123158950 0.123158950
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00009899 Ry
|
|
temperature = 10.41930179 K
|
|
Ekin + Etot (const) = -14.44793780 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 0.2 secs
|
|
|
|
per-process dynamical memory: 0.9 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 1.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.03E-09, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
total energy = -14.44815429 Ry
|
|
Harris-Foulkes estimate = -14.44815429 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.23E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7635 7.1796 7.5039 7.5039
|
|
|
|
highest occupied level (ev): 7.5039
|
|
|
|
! total energy = -14.44815429 Ry
|
|
Harris-Foulkes estimate = -14.44815429 Ry
|
|
estimated scf accuracy < 2.7E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.02139343 -0.02139346 -0.02139325
|
|
atom 2 type 1 force = 0.02139343 0.02139346 0.02139325
|
|
|
|
Total force = 0.052403 Total SCF correction = 0.000009
|
|
|
|
Entering Dynamics: iteration = 4
|
|
time = 0.0039 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123279547 -0.123279545 -0.123279546
|
|
Si 0.123279547 0.123279545 0.123279546
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00021593 Ry
|
|
temperature = 22.72878920 K
|
|
Ekin + Etot (const) = -14.44793836 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 0.2 secs
|
|
|
|
per-process dynamical memory: 0.9 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.48E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
total energy = -14.44830661 Ry
|
|
Harris-Foulkes estimate = -14.44830661 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.76E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.2 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7632 7.1936 7.4967 7.4967
|
|
|
|
highest occupied level (ev): 7.4967
|
|
|
|
! total energy = -14.44830661 Ry
|
|
Harris-Foulkes estimate = -14.44830661 Ry
|
|
estimated scf accuracy < 2.4E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01995760 -0.01995763 -0.01995734
|
|
atom 2 type 1 force = 0.01995760 0.01995763 0.01995734
|
|
|
|
Total force = 0.048886 Total SCF correction = 0.000009
|
|
|
|
Entering Dynamics: iteration = 5
|
|
time = 0.0048 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123430777 -0.123430775 -0.123430775
|
|
Si 0.123430777 0.123430775 0.123430775
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00036753 Ry
|
|
temperature = 38.68586711 K
|
|
Ekin + Etot (const) = -14.44793908 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 0.3 secs
|
|
|
|
per-process dynamical memory: 0.9 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 = 7.31E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
total energy = -14.44848270 Ry
|
|
Harris-Foulkes estimate = -14.44848270 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.29E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7629 7.2112 7.4877 7.4877
|
|
|
|
highest occupied level (ev): 7.4877
|
|
|
|
! total energy = -14.44848270 Ry
|
|
Harris-Foulkes estimate = -14.44848270 Ry
|
|
estimated scf accuracy < 2.1E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01816352 -0.01816356 -0.01816351
|
|
atom 2 type 1 force = 0.01816352 0.01816356 0.01816351
|
|
|
|
Total force = 0.044491 Total SCF correction = 0.000008
|
|
|
|
Entering Dynamics: iteration = 6
|
|
time = 0.0058 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123609887 -0.123609884 -0.123609884
|
|
Si 0.123609887 0.123609884 0.123609884
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00054280 Ry
|
|
temperature = 57.13367687 K
|
|
Ekin + Etot (const) = -14.44793991 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 0.3 secs
|
|
|
|
per-process dynamical memory: 0.9 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 = 7.62E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
total energy = -14.44866987 Ry
|
|
Harris-Foulkes estimate = -14.44866987 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.70E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7625 7.2321 7.4771 7.4771
|
|
|
|
highest occupied level (ev): 7.4771
|
|
|
|
! total energy = -14.44866987 Ry
|
|
Harris-Foulkes estimate = -14.44866987 Ry
|
|
estimated scf accuracy < 1.7E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01604904 -0.01604908 -0.01604906
|
|
atom 2 type 1 force = 0.01604904 0.01604908 0.01604906
|
|
|
|
Total force = 0.039312 Total SCF correction = 0.000007
|
|
|
|
Entering Dynamics: iteration = 7
|
|
time = 0.0068 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123813631 -0.123813628 -0.123813627
|
|
Si 0.123813631 0.123813628 0.123813627
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00072909 Ry
|
|
temperature = 76.74277112 K
|
|
Ekin + Etot (const) = -14.44794078 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 0.4 secs
|
|
|
|
per-process dynamical memory: 0.9 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.63E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
total energy = -14.44885473 Ry
|
|
Harris-Foulkes estimate = -14.44885473 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.17E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7622 7.2558 7.4650 7.4650
|
|
|
|
highest occupied level (ev): 7.4650
|
|
|
|
! total energy = -14.44885473 Ry
|
|
Harris-Foulkes estimate = -14.44885473 Ry
|
|
estimated scf accuracy < 1.4E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01365683 -0.01365687 -0.01365687
|
|
atom 2 type 1 force = 0.01365683 0.01365687 0.01365687
|
|
|
|
Total force = 0.033452 Total SCF correction = 0.000007
|
|
|
|
Entering Dynamics: iteration = 8
|
|
time = 0.0077 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.124038338 -0.124038334 -0.124038333
|
|
Si 0.124038338 0.124038334 0.124038333
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00091310 Ry
|
|
temperature = 96.11106140 K
|
|
Ekin + Etot (const) = -14.44794163 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 0.4 secs
|
|
|
|
per-process dynamical memory: 0.9 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 = 3.22E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
total energy = -14.44902419 Ry
|
|
Harris-Foulkes estimate = -14.44902419 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.60E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7618 7.2821 7.4516 7.4516
|
|
|
|
highest occupied level (ev): 7.4516
|
|
|
|
! total energy = -14.44902420 Ry
|
|
Harris-Foulkes estimate = -14.44902420 Ry
|
|
estimated scf accuracy < 9.8E-10 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01103470 -0.01103474 -0.01103474
|
|
atom 2 type 1 force = 0.01103470 0.01103474 0.01103474
|
|
|
|
Total force = 0.027029 Total SCF correction = 0.000007
|
|
|
|
Entering Dynamics: iteration = 9
|
|
time = 0.0087 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.124279982 -0.124279978 -0.124279976
|
|
Si 0.124279982 0.124279978 0.124279976
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00108179 Ry
|
|
temperature = 113.86685842 K
|
|
Ekin + Etot (const) = -14.44794241 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 0.5 secs
|
|
|
|
per-process dynamical memory: 0.9 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.74E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 0.5 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7616 7.3102 7.4374 7.4374
|
|
|
|
highest occupied level (ev): 7.4374
|
|
|
|
! total energy = -14.44916640 Ry
|
|
Harris-Foulkes estimate = -14.44916640 Ry
|
|
estimated scf accuracy < 8.4E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00823362 -0.00823366 -0.00823368
|
|
atom 2 type 1 force = 0.00823362 0.00823366 0.00823368
|
|
|
|
Total force = 0.020168 Total SCF correction = 0.000033
|
|
|
|
Entering Dynamics: iteration = 10
|
|
time = 0.0097 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.124534265 -0.124534260 -0.124534258
|
|
Si 0.124534265 0.124534260 0.124534258
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00122335 Ry
|
|
temperature = 128.76767476 K
|
|
Ekin + Etot (const) = -14.44794305 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 0.5 secs
|
|
|
|
per-process dynamical memory: 0.9 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.33E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 0.5 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7614 7.3402 7.4223 7.4223
|
|
|
|
highest occupied level (ev): 7.4223
|
|
|
|
! total energy = -14.44927155 Ry
|
|
Harris-Foulkes estimate = -14.44927155 Ry
|
|
estimated scf accuracy < 4.1E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00530260 -0.00530265 -0.00530267
|
|
atom 2 type 1 force = 0.00530260 0.00530265 0.00530267
|
|
|
|
Total force = 0.012989 Total SCF correction = 0.000016
|
|
|
|
Entering Dynamics: iteration = 11
|
|
time = 0.0106 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.124796686 -0.124796682 -0.124796679
|
|
Si 0.124796686 0.124796682 0.124796679
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00132801 Ry
|
|
temperature = 139.78346035 K
|
|
Ekin + Etot (const) = -14.44794355 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 0.6 secs
|
|
|
|
per-process dynamical memory: 0.9 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 = 2.80E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 0.6 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7613 7.3708 7.4069 7.4069
|
|
|
|
highest occupied level (ev): 7.4069
|
|
|
|
! total energy = -14.44933256 Ry
|
|
Harris-Foulkes estimate = -14.44933256 Ry
|
|
estimated scf accuracy < 5.6E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00230966 -0.00230971 -0.00230970
|
|
atom 2 type 1 force = 0.00230966 0.00230971 0.00230970
|
|
|
|
Total force = 0.005658 Total SCF correction = 0.000042
|
|
|
|
Entering Dynamics: iteration = 12
|
|
time = 0.0116 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.125062653 -0.125062649 -0.125062645
|
|
Si 0.125062653 0.125062649 0.125062645
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00138875 Ry
|
|
temperature = 146.17693808 K
|
|
Ekin + Etot (const) = -14.44794382 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 0.6 secs
|
|
|
|
per-process dynamical memory: 0.9 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.93E-11, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 0.6 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7612 7.3911 7.3911 7.4024
|
|
|
|
highest occupied level (ev): 7.4024
|
|
|
|
! total energy = -14.44934552 Ry
|
|
Harris-Foulkes estimate = -14.44934552 Ry
|
|
estimated scf accuracy < 5.8E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00071286 0.00071276 0.00071286
|
|
atom 2 type 1 force = -0.00071286 -0.00071276 -0.00071286
|
|
|
|
Total force = 0.001746 Total SCF correction = 0.000034
|
|
|
|
Entering Dynamics: iteration = 13
|
|
time = 0.0126 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.125327526 -0.125327522 -0.125327518
|
|
Si 0.125327526 0.125327522 0.125327518
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00140166 Ry
|
|
temperature = 147.53625838 K
|
|
Ekin + Etot (const) = -14.44794386 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 0.6 secs
|
|
|
|
per-process dynamical memory: 0.9 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.01E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 0.7 secs
|
|
|
|
total energy = -14.44930986 Ry
|
|
Harris-Foulkes estimate = -14.44930989 Ry
|
|
estimated scf accuracy < 0.00000005 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.77E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 0.7 secs
|
|
|
|
total energy = -14.44930987 Ry
|
|
Harris-Foulkes estimate = -14.44930988 Ry
|
|
estimated scf accuracy < 0.00000005 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.74E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.7 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7613 7.3756 7.3756 7.4335
|
|
|
|
highest occupied level (ev): 7.4335
|
|
|
|
! total energy = -14.44930987 Ry
|
|
Harris-Foulkes estimate = -14.44930987 Ry
|
|
estimated scf accuracy < 5.5E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00369334 0.00369242 0.00369334
|
|
atom 2 type 1 force = -0.00369334 -0.00369242 -0.00369334
|
|
|
|
Total force = 0.009046 Total SCF correction = 0.000008
|
|
|
|
Entering Dynamics: iteration = 14
|
|
time = 0.0135 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.125586730 -0.125586727 -0.125586721
|
|
Si 0.125586730 0.125586727 0.125586721
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00136617 Ry
|
|
temperature = 143.80106149 K
|
|
Ekin + Etot (const) = -14.44794370 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 0.7 secs
|
|
|
|
per-process dynamical memory: 0.9 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 = 1.53E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 0.7 secs
|
|
|
|
total energy = -14.44922842 Ry
|
|
Harris-Foulkes estimate = -14.44922843 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.29E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 0.7 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7615 7.3604 7.3604 7.4641
|
|
|
|
highest occupied level (ev): 7.4641
|
|
|
|
! total energy = -14.44922842 Ry
|
|
Harris-Foulkes estimate = -14.44922842 Ry
|
|
estimated scf accuracy < 3.1E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00659189 0.00659154 0.00659141
|
|
atom 2 type 1 force = -0.00659189 -0.00659154 -0.00659141
|
|
|
|
Total force = 0.016146 Total SCF correction = 0.000023
|
|
|
|
Entering Dynamics: iteration = 15
|
|
time = 0.0145 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.125835815 -0.125835814 -0.125835806
|
|
Si 0.125835815 0.125835814 0.125835806
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00128511 Ry
|
|
temperature = 135.26832589 K
|
|
Ekin + Etot (const) = -14.44794331 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 0.7 secs
|
|
|
|
per-process dynamical memory: 0.9 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 = 2.43E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 0.7 secs
|
|
|
|
total energy = -14.44910705 Ry
|
|
Harris-Foulkes estimate = -14.44910706 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.15E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 0.8 secs
|
|
|
|
total energy = -14.44910705 Ry
|
|
Harris-Foulkes estimate = -14.44910706 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.24E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.8 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7617 7.3458 7.3459 7.4935
|
|
|
|
highest occupied level (ev): 7.4935
|
|
|
|
! total energy = -14.44910706 Ry
|
|
Harris-Foulkes estimate = -14.44910706 Ry
|
|
estimated scf accuracy < 3.2E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00935857 0.00935832 0.00935839
|
|
atom 2 type 1 force = -0.00935857 -0.00935832 -0.00935839
|
|
|
|
Total force = 0.022923 Total SCF correction = 0.000006
|
|
|
|
Entering Dynamics: iteration = 16
|
|
time = 0.0155 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126070536 -0.126070537 -0.126070527
|
|
Si 0.126070536 0.126070537 0.126070527
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00116429 Ry
|
|
temperature = 122.55142302 K
|
|
Ekin + Etot (const) = -14.44794276 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 0.8 secs
|
|
|
|
per-process dynamical memory: 0.9 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.72E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 0.8 secs
|
|
|
|
total energy = -14.44895429 Ry
|
|
Harris-Foulkes estimate = -14.44895429 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.71E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.8 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7620 7.3321 7.3321 7.5213
|
|
|
|
highest occupied level (ev): 7.5213
|
|
|
|
! total energy = -14.44895429 Ry
|
|
Harris-Foulkes estimate = -14.44895429 Ry
|
|
estimated scf accuracy < 2.6E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01194845 0.01194844 0.01194810
|
|
atom 2 type 1 force = -0.01194845 -0.01194844 -0.01194810
|
|
|
|
Total force = 0.029267 Total SCF correction = 0.000023
|
|
|
|
Entering Dynamics: iteration = 17
|
|
time = 0.0164 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126286916 -0.126286920 -0.126286908
|
|
Si 0.126286916 0.126286920 0.126286908
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00101220 Ry
|
|
temperature = 106.54285108 K
|
|
Ekin + Etot (const) = -14.44794208 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 0.8 secs
|
|
|
|
per-process dynamical memory: 0.9 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 = 2.39E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 0.8 secs
|
|
|
|
total energy = -14.44878065 Ry
|
|
Harris-Foulkes estimate = -14.44878066 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 0.8 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7623 7.3195 7.3195 7.5469
|
|
|
|
highest occupied level (ev): 7.5469
|
|
|
|
! total energy = -14.44878066 Ry
|
|
Harris-Foulkes estimate = -14.44878066 Ry
|
|
estimated scf accuracy < 3.0E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01432127 0.01432128 0.01432107
|
|
atom 2 type 1 force = -0.01432127 -0.01432128 -0.01432107
|
|
|
|
Total force = 0.035080 Total SCF correction = 0.000023
|
|
|
|
Entering Dynamics: iteration = 18
|
|
time = 0.0174 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126481314 -0.126481320 -0.126481308
|
|
Si 0.126481314 0.126481320 0.126481308
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00083934 Ry
|
|
temperature = 88.34725917 K
|
|
Ekin + Etot (const) = -14.44794132 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 0.9 secs
|
|
|
|
per-process dynamical memory: 0.9 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 = 2.16E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 0.9 secs
|
|
|
|
total energy = -14.44859798 Ry
|
|
Harris-Foulkes estimate = -14.44859799 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.27E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.9 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7626 7.3082 7.3082 7.5700
|
|
|
|
highest occupied level (ev): 7.5700
|
|
|
|
! total energy = -14.44859799 Ry
|
|
Harris-Foulkes estimate = -14.44859799 Ry
|
|
estimated scf accuracy < 2.5E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01644116 0.01644144 0.01644149
|
|
atom 2 type 1 force = -0.01644116 -0.01644144 -0.01644149
|
|
|
|
Total force = 0.040273 Total SCF correction = 0.000016
|
|
|
|
Entering Dynamics: iteration = 19
|
|
time = 0.0184 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126650476 -0.126650484 -0.126650470
|
|
Si 0.126650476 0.126650484 0.126650470
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00065747 Ry
|
|
temperature = 69.20377849 K
|
|
Ekin + Etot (const) = -14.44794052 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 0.9 secs
|
|
|
|
per-process dynamical memory: 0.9 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 0.9 secs
|
|
|
|
total energy = -14.44841858 Ry
|
|
Harris-Foulkes estimate = -14.44841858 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.55E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.9 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7629 7.2984 7.2984 7.5901
|
|
|
|
highest occupied level (ev): 7.5901
|
|
|
|
! total energy = -14.44841859 Ry
|
|
Harris-Foulkes estimate = -14.44841859 Ry
|
|
estimated scf accuracy < 1.7E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01827774 0.01827774 0.01827760
|
|
atom 2 type 1 force = -0.01827774 -0.01827774 -0.01827760
|
|
|
|
Total force = 0.044771 Total SCF correction = 0.000010
|
|
|
|
Entering Dynamics: iteration = 20
|
|
time = 0.0194 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126791583 -0.126791593 -0.126791578
|
|
Si 0.126791583 0.126791593 0.126791578
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00047885 Ry
|
|
temperature = 50.40261567 K
|
|
Ekin + Etot (const) = -14.44793974 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 1.0 secs
|
|
|
|
per-process dynamical memory: 0.9 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.53E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 1.0 secs
|
|
|
|
total energy = -14.44825445 Ry
|
|
Harris-Foulkes estimate = -14.44825445 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.98E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.0 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7632 7.2902 7.2902 7.6068
|
|
|
|
highest occupied level (ev): 7.6068
|
|
|
|
! total energy = -14.44825445 Ry
|
|
Harris-Foulkes estimate = -14.44825445 Ry
|
|
estimated scf accuracy < 1.9E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01980305 0.01980319 0.01980296
|
|
atom 2 type 1 force = -0.01980305 -0.01980319 -0.01980296
|
|
|
|
Total force = 0.048507 Total SCF correction = 0.000009
|
|
|
|
Entering Dynamics: iteration = 21
|
|
time = 0.0203 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126902293 -0.126902304 -0.126902289
|
|
Si 0.126902293 0.126902304 0.126902289
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00031542 Ry
|
|
temperature = 33.20075314 K
|
|
Ekin + Etot (const) = -14.44793903 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 1.0 secs
|
|
|
|
per-process dynamical memory: 0.9 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 = 2.89E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 1.0 secs
|
|
|
|
total energy = -14.44811648 Ry
|
|
Harris-Foulkes estimate = -14.44811648 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.41E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.0 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7635 7.2838 7.2838 7.6200
|
|
|
|
highest occupied level (ev): 7.6200
|
|
|
|
! total energy = -14.44811648 Ry
|
|
Harris-Foulkes estimate = -14.44811648 Ry
|
|
estimated scf accuracy < 2.1E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.02099604 0.02099619 0.02099598
|
|
atom 2 type 1 force = -0.02099604 -0.02099619 -0.02099598
|
|
|
|
Total force = 0.051430 Total SCF correction = 0.000010
|
|
|
|
Entering Dynamics: iteration = 22
|
|
time = 0.0213 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126980775 -0.126980788 -0.126980772
|
|
Si 0.126980775 0.126980788 0.126980772
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00017805 Ry
|
|
temperature = 18.74079681 K
|
|
Ekin + Etot (const) = -14.44793843 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 1.1 secs
|
|
|
|
per-process dynamical memory: 0.9 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 = 3.73E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 1.1 secs
|
|
|
|
total energy = -14.44801379 Ry
|
|
Harris-Foulkes estimate = -14.44801379 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.75E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.1 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7637 7.2793 7.2793 7.6293
|
|
|
|
highest occupied level (ev): 7.6293
|
|
|
|
! total energy = -14.44801379 Ry
|
|
Harris-Foulkes estimate = -14.44801379 Ry
|
|
estimated scf accuracy < 2.2E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.02183968 0.02183984 0.02183965
|
|
atom 2 type 1 force = -0.02183968 -0.02183984 -0.02183965
|
|
|
|
Total force = 0.053496 Total SCF correction = 0.000009
|
|
|
|
Entering Dynamics: iteration = 23
|
|
time = 0.0223 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.127025735 -0.127025749 -0.127025733
|
|
Si 0.127025735 0.127025749 0.127025733
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00007580 Ry
|
|
temperature = 7.97829515 K
|
|
Ekin + Etot (const) = -14.44793799 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 1.1 secs
|
|
|
|
per-process dynamical memory: 0.9 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 = 3.37E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 1.1 secs
|
|
|
|
total energy = -14.44795314 Ry
|
|
Harris-Foulkes estimate = -14.44795314 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.04E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.1 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7638 7.2767 7.2767 7.6347
|
|
|
|
highest occupied level (ev): 7.6347
|
|
|
|
! total energy = -14.44795314 Ry
|
|
Harris-Foulkes estimate = -14.44795314 Ry
|
|
estimated scf accuracy < 2.4E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.02232211 0.02232228 0.02232209
|
|
atom 2 type 1 force = -0.02232211 -0.02232228 -0.02232209
|
|
|
|
Total force = 0.054678 Total SCF correction = 0.000009
|
|
|
|
Entering Dynamics: iteration = 24
|
|
time = 0.0232 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.127036431 -0.127036446 -0.127036431
|
|
Si 0.127036431 0.127036446 0.127036431
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00001541 Ry
|
|
temperature = 1.62189447 K
|
|
Ekin + Etot (const) = -14.44793773 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 1.2 secs
|
|
|
|
per-process dynamical memory: 0.9 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 = 3.81E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.2 secs
|
|
|
|
total energy = -14.44793851 Ry
|
|
Harris-Foulkes estimate = -14.44793851 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 1.2 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7638 7.2760 7.2760 7.6360
|
|
|
|
highest occupied level (ev): 7.6360
|
|
|
|
! total energy = -14.44793852 Ry
|
|
Harris-Foulkes estimate = -14.44793852 Ry
|
|
estimated scf accuracy < 2.5E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.02243667 0.02243684 0.02243666
|
|
atom 2 type 1 force = -0.02243667 -0.02243684 -0.02243666
|
|
|
|
Total force = 0.054959 Total SCF correction = 0.000008
|
|
|
|
Entering Dynamics: iteration = 25
|
|
time = 0.0242 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.127012689 -0.127012704 -0.127012689
|
|
Si 0.127012689 0.127012704 0.127012689
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00000085 Ry
|
|
temperature = 0.08909212 K
|
|
Ekin + Etot (const) = -14.44793767 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 1.2 secs
|
|
|
|
per-process dynamical memory: 0.9 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 = 4.87E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.2 secs
|
|
|
|
total energy = -14.44797087 Ry
|
|
Harris-Foulkes estimate = -14.44797087 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.31E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.2 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
|
|
|
|
highest occupied level (ev): 7.6331
|
|
|
|
! total energy = -14.44797087 Ry
|
|
Harris-Foulkes estimate = -14.44797087 Ry
|
|
estimated scf accuracy < 2.5E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.02218198 0.02218217 0.02218199
|
|
atom 2 type 1 force = -0.02218198 -0.02218217 -0.02218199
|
|
|
|
Total force = 0.054335 Total SCF correction = 0.000011
|
|
|
|
Entering Dynamics: iteration = 26
|
|
time = 0.0252 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126954898 -0.126954914 -0.126954900
|
|
Si 0.126954898 0.126954914 0.126954900
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00003307 Ry
|
|
temperature = 3.48039355 K
|
|
Ekin + Etot (const) = -14.44793781 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 1.3 secs
|
|
|
|
per-process dynamical memory: 0.9 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 = 6.75E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 1.3 secs
|
|
|
|
total energy = -14.44804809 Ry
|
|
Harris-Foulkes estimate = -14.44804809 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.19E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7636 7.2808 7.2808 7.6263
|
|
|
|
highest occupied level (ev): 7.6263
|
|
|
|
! total energy = -14.44804809 Ry
|
|
Harris-Foulkes estimate = -14.44804809 Ry
|
|
estimated scf accuracy < 2.5E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.02156129 0.02156148 0.02156131
|
|
atom 2 type 1 force = -0.02156129 -0.02156148 -0.02156131
|
|
|
|
Total force = 0.052814 Total SCF correction = 0.000009
|
|
|
|
Entering Dynamics: iteration = 27
|
|
time = 0.0261 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126864012 -0.126864028 -0.126864015
|
|
Si 0.126864012 0.126864028 0.126864015
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00010995 Ry
|
|
temperature = 11.57316222 K
|
|
Ekin + Etot (const) = -14.44793814 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 1.3 secs
|
|
|
|
per-process dynamical memory: 0.9 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 = 8.97E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 1.3 secs
|
|
|
|
total energy = -14.44816509 Ry
|
|
Harris-Foulkes estimate = -14.44816509 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.84E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7634 7.2860 7.2860 7.6154
|
|
|
|
highest occupied level (ev): 7.6154
|
|
|
|
! total energy = -14.44816509 Ry
|
|
Harris-Foulkes estimate = -14.44816509 Ry
|
|
estimated scf accuracy < 2.4E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.02058337 0.02058356 0.02058341
|
|
atom 2 type 1 force = -0.02058337 -0.02058356 -0.02058341
|
|
|
|
Total force = 0.050419 Total SCF correction = 0.000008
|
|
|
|
Entering Dynamics: iteration = 28
|
|
time = 0.0271 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126741532 -0.126741548 -0.126741536
|
|
Si 0.126741532 0.126741548 0.126741536
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00022645 Ry
|
|
temperature = 23.83531989 K
|
|
Ekin + Etot (const) = -14.44793865 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 1.4 secs
|
|
|
|
per-process dynamical memory: 0.9 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 = 6.18E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 1.4 secs
|
|
|
|
total energy = -14.44831416 Ry
|
|
Harris-Foulkes estimate = -14.44831416 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.52E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7631 7.2931 7.2931 7.6009
|
|
|
|
highest occupied level (ev): 7.6009
|
|
|
|
! total energy = -14.44831417 Ry
|
|
Harris-Foulkes estimate = -14.44831417 Ry
|
|
estimated scf accuracy < 2.2E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01926214 0.01926233 0.01926219
|
|
atom 2 type 1 force = -0.01926214 -0.01926233 -0.01926219
|
|
|
|
Total force = 0.047183 Total SCF correction = 0.000008
|
|
|
|
Entering Dynamics: iteration = 29
|
|
time = 0.0281 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126589485 -0.126589501 -0.126589491
|
|
Si 0.126589485 0.126589501 0.126589491
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00037487 Ry
|
|
temperature = 39.45850563 K
|
|
Ekin + Etot (const) = -14.44793929 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 1.4 secs
|
|
|
|
per-process dynamical memory: 0.9 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 = 6.68E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 1.4 secs
|
|
|
|
total energy = -14.44848545 Ry
|
|
Harris-Foulkes estimate = -14.44848545 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.12E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7628 7.3019 7.3019 7.5828
|
|
|
|
highest occupied level (ev): 7.5828
|
|
|
|
! total energy = -14.44848545 Ry
|
|
Harris-Foulkes estimate = -14.44848545 Ry
|
|
estimated scf accuracy < 1.9E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01761586 0.01761605 0.01761593
|
|
atom 2 type 1 force = -0.01761586 -0.01761605 -0.01761593
|
|
|
|
Total force = 0.043150 Total SCF correction = 0.000008
|
|
|
|
Entering Dynamics: iteration = 30
|
|
time = 0.0290 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126410399 -0.126410414 -0.126410406
|
|
Si 0.126410399 0.126410414 0.126410406
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00054541 Ry
|
|
temperature = 57.40840792 K
|
|
Ekin + Etot (const) = -14.44794004 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 1.5 secs
|
|
|
|
per-process dynamical memory: 0.9 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 = 6.90E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 1.5 secs
|
|
|
|
total energy = -14.44866753 Ry
|
|
Harris-Foulkes estimate = -14.44866753 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.57E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.5 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7625 7.3124 7.3124 7.5615
|
|
|
|
highest occupied level (ev): 7.5615
|
|
|
|
! total energy = -14.44866753 Ry
|
|
Harris-Foulkes estimate = -14.44866753 Ry
|
|
estimated scf accuracy < 1.6E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01566837 0.01566854 0.01566844
|
|
atom 2 type 1 force = -0.01566837 -0.01566854 -0.01566844
|
|
|
|
Total force = 0.038380 Total SCF correction = 0.000007
|
|
|
|
Entering Dynamics: iteration = 31
|
|
time = 0.0300 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126207264 -0.126207278 -0.126207271
|
|
Si 0.126207264 0.126207278 0.126207271
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00072669 Ry
|
|
temperature = 76.48983239 K
|
|
Ekin + Etot (const) = -14.44794085 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 1.5 secs
|
|
|
|
per-process dynamical memory: 0.9 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 = 3.23E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 1.5 secs
|
|
|
|
total energy = -14.44884821 Ry
|
|
Harris-Foulkes estimate = -14.44884821 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.06E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.5 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7622 7.3242 7.3242 7.5375
|
|
|
|
highest occupied level (ev): 7.5375
|
|
|
|
! total energy = -14.44884821 Ry
|
|
Harris-Foulkes estimate = -14.44884821 Ry
|
|
estimated scf accuracy < 1.3E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01344804 0.01344820 0.01344813
|
|
atom 2 type 1 force = -0.01344804 -0.01344820 -0.01344813
|
|
|
|
Total force = 0.032941 Total SCF correction = 0.000008
|
|
|
|
Entering Dynamics: iteration = 32
|
|
time = 0.0310 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.125983486 -0.125983498 -0.125983494
|
|
Si 0.125983486 0.125983498 0.125983494
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00090656 Ry
|
|
temperature = 95.42315334 K
|
|
Ekin + Etot (const) = -14.44794165 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 1.5 secs
|
|
|
|
per-process dynamical memory: 0.9 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 = 2.82E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 1.6 secs
|
|
|
|
total energy = -14.44901527 Ry
|
|
Harris-Foulkes estimate = -14.44901527 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.51E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.6 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7618 7.3372 7.3372 7.5110
|
|
|
|
highest occupied level (ev): 7.5110
|
|
|
|
! total energy = -14.44901527 Ry
|
|
Harris-Foulkes estimate = -14.44901527 Ry
|
|
estimated scf accuracy < 9.6E-10 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01098838 0.01098852 0.01098847
|
|
atom 2 type 1 force = -0.01098838 -0.01098852 -0.01098847
|
|
|
|
Total force = 0.026916 Total SCF correction = 0.000006
|
|
|
|
Entering Dynamics: iteration = 33
|
|
time = 0.0319 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.125742841 -0.125742852 -0.125742850
|
|
Si 0.125742841 0.125742852 0.125742850
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00107286 Ry
|
|
temperature = 112.92755961 K
|
|
Ekin + Etot (const) = -14.44794241 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 1.6 secs
|
|
|
|
per-process dynamical memory: 0.9 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 = 2.34E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 1.6 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7616 7.3512 7.3512 7.4826
|
|
|
|
highest occupied level (ev): 7.4826
|
|
|
|
! total energy = -14.44915727 Ry
|
|
Harris-Foulkes estimate = -14.44915727 Ry
|
|
estimated scf accuracy < 7.9E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00832645 0.00832657 0.00832654
|
|
atom 2 type 1 force = -0.00832645 -0.00832657 -0.00832654
|
|
|
|
Total force = 0.020396 Total SCF correction = 0.000027
|
|
|
|
Entering Dynamics: iteration = 34
|
|
time = 0.0329 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.125489416 -0.125489426 -0.125489425
|
|
Si 0.125489416 0.125489426 0.125489425
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00121421 Ry
|
|
temperature = 127.80568513 K
|
|
Ekin + Etot (const) = -14.44794306 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 1.6 secs
|
|
|
|
per-process dynamical memory: 0.9 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 = 1.26E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 1.6 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7614 7.3662 7.3662 7.4525
|
|
|
|
highest occupied level (ev): 7.4525
|
|
|
|
! total energy = -14.44926438 Ry
|
|
Harris-Foulkes estimate = -14.44926438 Ry
|
|
estimated scf accuracy < 4.6E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00550096 0.00550107 0.00550107
|
|
atom 2 type 1 force = -0.00550096 -0.00550107 -0.00550107
|
|
|
|
Total force = 0.013475 Total SCF correction = 0.000018
|
|
|
|
Entering Dynamics: iteration = 35
|
|
time = 0.0339 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.125227547 -0.125227555 -0.125227557
|
|
Si 0.125227547 0.125227555 0.125227557
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00132077 Ry
|
|
temperature = 139.02221766 K
|
|
Ekin + Etot (const) = -14.44794361 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 1.7 secs
|
|
|
|
per-process dynamical memory: 0.9 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 = 2.25E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 1.7 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7613 7.3814 7.3814 7.4218
|
|
|
|
highest occupied level (ev): 7.4218
|
|
|
|
! total energy = -14.44932900 Ry
|
|
Harris-Foulkes estimate = -14.44932900 Ry
|
|
estimated scf accuracy < 3.9E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00257022 0.00257030 0.00257033
|
|
atom 2 type 1 force = -0.00257022 -0.00257030 -0.00257033
|
|
|
|
Total force = 0.006296 Total SCF correction = 0.000033
|
|
|
|
Entering Dynamics: iteration = 36
|
|
time = 0.0348 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.124961734 -0.124961739 -0.124961743
|
|
Si 0.124961734 0.124961739 0.124961743
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00138505 Ry
|
|
temperature = 145.78748254 K
|
|
Ekin + Etot (const) = -14.44794395 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 1.7 secs
|
|
|
|
per-process dynamical memory: 0.9 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 = 7.24E-11, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 1.7 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7612 7.3902 7.3972 7.3972
|
|
|
|
highest occupied level (ev): 7.3972
|
|
|
|
! total energy = -14.44934637 Ry
|
|
Harris-Foulkes estimate = -14.44934637 Ry
|
|
estimated scf accuracy < 3.3E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00043715 -0.00043711 -0.00043705
|
|
atom 2 type 1 force = 0.00043715 0.00043711 0.00043705
|
|
|
|
Total force = 0.001071 Total SCF correction = 0.000034
|
|
|
|
Entering Dynamics: iteration = 37
|
|
time = 0.0358 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.124696591 -0.124696594 -0.124696600
|
|
Si 0.124696591 0.124696594 0.124696600
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00140229 Ry
|
|
temperature = 147.60233550 K
|
|
Ekin + Etot (const) = -14.44794409 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 1.8 secs
|
|
|
|
per-process dynamical memory: 0.9 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 = 2.36E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 1.8 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7613 7.3594 7.4126 7.4126
|
|
|
|
highest occupied level (ev): 7.4126
|
|
|
|
! total energy = -14.44931496 Ry
|
|
Harris-Foulkes estimate = -14.44931497 Ry
|
|
estimated scf accuracy < 3.6E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00344621 -0.00344630 -0.00344612
|
|
atom 2 type 1 force = 0.00344621 0.00344630 0.00344612
|
|
|
|
Total force = 0.008441 Total SCF correction = 0.000037
|
|
|
|
Entering Dynamics: iteration = 38
|
|
time = 0.0368 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.124436738 -0.124436739 -0.124436747
|
|
Si 0.124436738 0.124436739 0.124436747
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00137098 Ry
|
|
temperature = 144.30689643 K
|
|
Ekin + Etot (const) = -14.44794398 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 1.8 secs
|
|
|
|
per-process dynamical memory: 1.0 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 = 8.81E-11, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 1.8 secs
|
|
|
|
total energy = -14.44923660 Ry
|
|
Harris-Foulkes estimate = -14.44923660 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.40E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.8 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7614 7.3287 7.4281 7.4281
|
|
|
|
highest occupied level (ev): 7.4281
|
|
|
|
! total energy = -14.44923660 Ry
|
|
Harris-Foulkes estimate = -14.44923660 Ry
|
|
estimated scf accuracy < 2.3E-10 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00642795 -0.00642803 -0.00642783
|
|
atom 2 type 1 force = 0.00642795 0.00642803 0.00642783
|
|
|
|
Total force = 0.015745 Total SCF correction = 0.000005
|
|
|
|
Entering Dynamics: iteration = 39
|
|
time = 0.0377 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.124186751 -0.124186751 -0.124186760
|
|
Si 0.124186751 0.124186751 0.124186760
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00129296 Ry
|
|
temperature = 136.09511712 K
|
|
Ekin + Etot (const) = -14.44794364 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 1.9 secs
|
|
|
|
per-process dynamical memory: 1.0 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.27E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 1.9 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7617 7.2994 7.4429 7.4429
|
|
|
|
highest occupied level (ev): 7.4429
|
|
|
|
! total energy = -14.44911644 Ry
|
|
Harris-Foulkes estimate = -14.44911644 Ry
|
|
estimated scf accuracy < 4.2E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00931197 -0.00931160 -0.00931192
|
|
atom 2 type 1 force = 0.00931197 0.00931160 0.00931192
|
|
|
|
Total force = 0.022809 Total SCF correction = 0.000012
|
|
|
|
Entering Dynamics: iteration = 40
|
|
time = 0.0387 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123951058 -0.123951056 -0.123951066
|
|
Si 0.123951058 0.123951056 0.123951066
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00117333 Ry
|
|
temperature = 123.50254650 K
|
|
Ekin + Etot (const) = -14.44794311 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 1.9 secs
|
|
|
|
per-process dynamical memory: 1.0 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 = 2.07E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 1.9 secs
|
|
|
|
total energy = -14.44896265 Ry
|
|
Harris-Foulkes estimate = -14.44896265 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.33E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 1.9 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7620 7.2719 7.4568 7.4568
|
|
|
|
highest occupied level (ev): 7.4568
|
|
|
|
! total energy = -14.44896265 Ry
|
|
Harris-Foulkes estimate = -14.44896265 Ry
|
|
estimated scf accuracy < 9.2E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01205127 -0.01205251 -0.01205115
|
|
atom 2 type 1 force = 0.01205127 0.01205251 0.01205115
|
|
|
|
Total force = 0.029520 Total SCF correction = 0.000020
|
|
|
|
Entering Dynamics: iteration = 41
|
|
time = 0.0397 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123733863 -0.123733860 -0.123733870
|
|
Si 0.123733863 0.123733860 0.123733870
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00102024 Ry
|
|
temperature = 107.38851961 K
|
|
Ekin + Etot (const) = -14.44794241 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 2.0 secs
|
|
|
|
per-process dynamical memory: 1.0 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.26E-10, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 2.0 secs
|
|
|
|
total energy = -14.44878586 Ry
|
|
Harris-Foulkes estimate = -14.44878593 Ry
|
|
estimated scf accuracy < 0.00000012 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.48E-09, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 2.0 secs
|
|
|
|
total energy = -14.44878588 Ry
|
|
Harris-Foulkes estimate = -14.44878594 Ry
|
|
estimated scf accuracy < 0.00000016 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.48E-09, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 2.0 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7623 7.2465 7.4697 7.4697
|
|
|
|
highest occupied level (ev): 7.4697
|
|
|
|
! total energy = -14.44878590 Ry
|
|
Harris-Foulkes estimate = -14.44878590 Ry
|
|
estimated scf accuracy < 1.5E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01459489 -0.01459390 -0.01459441
|
|
atom 2 type 1 force = 0.01459489 0.01459390 0.01459441
|
|
|
|
Total force = 0.035749 Total SCF correction = 0.000008
|
|
|
|
Entering Dynamics: iteration = 42
|
|
time = 0.0406 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123539070 -0.123539065 -0.123539076
|
|
Si 0.123539070 0.123539065 0.123539076
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00084429 Ry
|
|
temperature = 88.86799340 K
|
|
Ekin + Etot (const) = -14.44794162 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 2.0 secs
|
|
|
|
per-process dynamical memory: 1.0 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.18E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 2.0 secs
|
|
|
|
total energy = -14.44859862 Ry
|
|
Harris-Foulkes estimate = -14.44859864 Ry
|
|
estimated scf accuracy < 0.00000005 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.02E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 2.0 secs
|
|
|
|
total energy = -14.44859863 Ry
|
|
Harris-Foulkes estimate = -14.44859864 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.44E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 2.0 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7627 7.2238 7.4813 7.4813
|
|
|
|
highest occupied level (ev): 7.4813
|
|
|
|
! total energy = -14.44859863 Ry
|
|
Harris-Foulkes estimate = -14.44859863 Ry
|
|
estimated scf accuracy < 1.2E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01688519 -0.01688511 -0.01688556
|
|
atom 2 type 1 force = 0.01688519 0.01688511 0.01688556
|
|
|
|
Total force = 0.041360 Total SCF correction = 0.000009
|
|
|
|
Entering Dynamics: iteration = 43
|
|
time = 0.0416 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123370194 -0.123370188 -0.123370200
|
|
Si 0.123370194 0.123370188 0.123370200
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00065786 Ry
|
|
temperature = 69.24493576 K
|
|
Ekin + Etot (const) = -14.44794078 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 2.1 secs
|
|
|
|
per-process dynamical memory: 1.0 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.66E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 2.1 secs
|
|
|
|
total energy = -14.44841415 Ry
|
|
Harris-Foulkes estimate = -14.44841415 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.28E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 2.1 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7630 7.2041 7.4913 7.4913
|
|
|
|
highest occupied level (ev): 7.4913
|
|
|
|
! total energy = -14.44841415 Ry
|
|
Harris-Foulkes estimate = -14.44841415 Ry
|
|
estimated scf accuracy < 2.4E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01888239 -0.01888251 -0.01888178
|
|
atom 2 type 1 force = 0.01888239 0.01888251 0.01888178
|
|
|
|
Total force = 0.046252 Total SCF correction = 0.000016
|
|
|
|
Entering Dynamics: iteration = 44
|
|
time = 0.0426 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123230303 -0.123230294 -0.123230306
|
|
Si 0.123230303 0.123230294 0.123230306
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00047422 Ry
|
|
temperature = 49.91605224 K
|
|
Ekin + Etot (const) = -14.44793993 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 2.1 secs
|
|
|
|
per-process dynamical memory: 1.0 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.66E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 2.1 secs
|
|
|
|
total energy = -14.44824569 Ry
|
|
Harris-Foulkes estimate = -14.44824569 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.34E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 2.1 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7633 7.1878 7.4996 7.4996
|
|
|
|
highest occupied level (ev): 7.4996
|
|
|
|
! total energy = -14.44824569 Ry
|
|
Harris-Foulkes estimate = -14.44824569 Ry
|
|
estimated scf accuracy < 2.2E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.02054396 -0.02054375 -0.02054417
|
|
atom 2 type 1 force = 0.02054396 0.02054375 0.02054417
|
|
|
|
Total force = 0.050322 Total SCF correction = 0.000010
|
|
|
|
Entering Dynamics: iteration = 45
|
|
time = 0.0435 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123121945 -0.123121934 -0.123121947
|
|
Si 0.123121945 0.123121934 0.123121947
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00030655 Ry
|
|
temperature = 32.26699714 K
|
|
Ekin + Etot (const) = -14.44793914 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 2.2 secs
|
|
|
|
per-process dynamical memory: 1.0 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 = 2.83E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 2.2 secs
|
|
|
|
total energy = -14.44810542 Ry
|
|
Harris-Foulkes estimate = -14.44810542 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.63E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 2.2 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7636 7.1752 7.5061 7.5061
|
|
|
|
highest occupied level (ev): 7.5061
|
|
|
|
! total energy = -14.44810543 Ry
|
|
Harris-Foulkes estimate = -14.44810543 Ry
|
|
estimated scf accuracy < 2.3E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.02183578 -0.02183574 -0.02183570
|
|
atom 2 type 1 force = 0.02183578 0.02183574 0.02183570
|
|
|
|
Total force = 0.053486 Total SCF correction = 0.000009
|
|
|
|
Entering Dynamics: iteration = 46
|
|
time = 0.0445 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123047104 -0.123047091 -0.123047104
|
|
Si 0.123047104 0.123047091 0.123047104
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00016695 Ry
|
|
temperature = 17.57241922 K
|
|
Ekin + Etot (const) = -14.44793848 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 2.2 secs
|
|
|
|
per-process dynamical memory: 1.0 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 = 4.67E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 2.2 secs
|
|
|
|
total energy = -14.44800355 Ry
|
|
Harris-Foulkes estimate = -14.44800354 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 2.2 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7638 7.1665 7.5106 7.5106
|
|
|
|
highest occupied level (ev): 7.5106
|
|
|
|
! total energy = -14.44800355 Ry
|
|
Harris-Foulkes estimate = -14.44800355 Ry
|
|
estimated scf accuracy < 2.5E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.02273040 -0.02273057 -0.02273039
|
|
atom 2 type 1 force = 0.02273040 0.02273057 0.02273039
|
|
|
|
Total force = 0.055678 Total SCF correction = 0.000009
|
|
|
|
Entering Dynamics: iteration = 47
|
|
time = 0.0455 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123007152 -0.123007137 -0.123007151
|
|
Si 0.123007152 0.123007137 0.123007151
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00006555 Ry
|
|
temperature = 6.89952822 K
|
|
Ekin + Etot (const) = -14.44793800 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 2.2 secs
|
|
|
|
per-process dynamical memory: 1.0 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 = 3.84E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 2.2 secs
|
|
|
|
total energy = -14.44794748 Ry
|
|
Harris-Foulkes estimate = -14.44794748 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.21E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 2.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7639 7.1619 7.5129 7.5129
|
|
|
|
highest occupied level (ev): 7.5129
|
|
|
|
! total energy = -14.44794749 Ry
|
|
Harris-Foulkes estimate = -14.44794749 Ry
|
|
estimated scf accuracy < 2.7E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.02320878 -0.02320893 -0.02320879
|
|
atom 2 type 1 force = 0.02320878 0.02320893 0.02320879
|
|
|
|
Total force = 0.056850 Total SCF correction = 0.000009
|
|
|
|
Entering Dynamics: iteration = 48
|
|
time = 0.0464 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123002825 -0.123002808 -0.123002822
|
|
Si 0.123002825 0.123002808 0.123002822
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00000975 Ry
|
|
temperature = 1.02661054 K
|
|
Ekin + Etot (const) = -14.44793773 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 2.3 secs
|
|
|
|
per-process dynamical memory: 1.0 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 = 4.18E-10, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 2.3 secs
|
|
|
|
total energy = -14.44794134 Ry
|
|
Harris-Foulkes estimate = -14.44794134 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 2.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7639 7.1614 7.5132 7.5132
|
|
|
|
highest occupied level (ev): 7.5132
|
|
|
|
! total energy = -14.44794134 Ry
|
|
Harris-Foulkes estimate = -14.44794134 Ry
|
|
estimated scf accuracy < 2.7E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.02326128 -0.02326146 -0.02326131
|
|
atom 2 type 1 force = 0.02326128 0.02326146 0.02326131
|
|
|
|
Total force = 0.056978 Total SCF correction = 0.000005
|
|
|
|
Entering Dynamics: iteration = 49
|
|
time = 0.0474 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123034203 -0.123034184 -0.123034198
|
|
Si 0.123034203 0.123034184 0.123034198
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00000364 Ry
|
|
temperature = 0.38304414 K
|
|
Ekin + Etot (const) = -14.44793770 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 2.3 secs
|
|
|
|
per-process dynamical memory: 1.0 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 = 5.43E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 2.3 secs
|
|
|
|
total energy = -14.44798557 Ry
|
|
Harris-Foulkes estimate = -14.44798556 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.29E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 2.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7638 7.1651 7.5113 7.5113
|
|
|
|
highest occupied level (ev): 7.5113
|
|
|
|
! total energy = -14.44798557 Ry
|
|
Harris-Foulkes estimate = -14.44798557 Ry
|
|
estimated scf accuracy < 2.9E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.02288478 -0.02288498 -0.02288483
|
|
atom 2 type 1 force = 0.02288478 0.02288498 0.02288483
|
|
|
|
Total force = 0.056056 Total SCF correction = 0.000010
|
|
|
|
Entering Dynamics: iteration = 50
|
|
time = 0.0484 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123100707 -0.123100687 -0.123100701
|
|
Si 0.123100707 0.123100687 0.123100701
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00004765 Ry
|
|
temperature = 5.01603511 K
|
|
Ekin + Etot (const) = -14.44793791 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
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
|
|
|
|
init_run : 0.02s CPU 0.02s WALL ( 1 calls)
|
|
electrons : 0.31s CPU 0.34s WALL ( 50 calls)
|
|
update_pot : 0.17s CPU 0.17s WALL ( 49 calls)
|
|
forces : 0.08s CPU 0.06s WALL ( 50 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 0.18s CPU 0.19s WALL ( 152 calls)
|
|
sum_band : 0.05s CPU 0.05s WALL ( 152 calls)
|
|
v_of_rho : 0.10s CPU 0.08s WALL ( 153 calls)
|
|
mix_rho : 0.01s CPU 0.01s WALL ( 152 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.01s CPU 0.01s WALL ( 305 calls)
|
|
cegterg : 0.16s CPU 0.18s WALL ( 152 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 0.12s CPU 0.14s WALL ( 504 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 351 calls)
|
|
cdiaghg : 0.03s CPU 0.02s WALL ( 405 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 0.12s CPU 0.14s WALL ( 504 calls)
|
|
h_psi:calbec : 0.00s CPU 0.00s WALL ( 504 calls)
|
|
vloc_psi : 0.11s CPU 0.13s WALL ( 504 calls)
|
|
add_vuspsi : 0.00s CPU 0.00s WALL ( 504 calls)
|
|
|
|
General routines
|
|
calbec : 0.00s CPU 0.01s WALL ( 704 calls)
|
|
fft : 0.04s CPU 0.05s WALL ( 809 calls)
|
|
fftw : 0.12s CPU 0.13s WALL ( 4084 calls)
|
|
|
|
|
|
PWSCF : 2.34s CPU 2.38s WALL
|
|
|
|
|
|
This run was terminated on: 10:11: 8 12Jul2017
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|