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quantum-espresso/test-suite/pw_md/benchmark.out.v5.3.0.inp=md.in

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Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12:10:39
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.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/fs395/scratch/QE/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)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.01 Mb ( 113, 4)
NL pseudopotentials 0.01 Mb ( 113, 8)
Each V/rho on FFT grid 0.05 Mb ( 3375)
Each G-vector array 0.01 Mb ( 869)
G-vector shells 0.00 Mb ( 31)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.03 Mb ( 113, 16)
Each subspace H/S matrix 0.00 Mb ( 16, 16)
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)
Arrays for rho mixing 0.41 Mb ( 3375, 8)
Initial potential from superposition of free atoms
starting charge 7.99901, renormalised to 8.00000
Starting wfc are 8 randomized atomic wfcs
total cpu time spent up to now is 0.0 secs
per-process dynamical memory: 0.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
total cpu time spent up to now is 0.1 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 0.1 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 0.1 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 0.1 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 0.1 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 0.1 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 0.1 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 (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 (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
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 = 1.30E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.1 secs
total energy = -14.44803678 Ry
Harris-Foulkes estimate = -14.44803678 Ry
estimated scf accuracy < 0.00000008 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.84E-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 < 6.5E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.02244051 -0.02244048 -0.02244055
atom 2 type 1 force = 0.02244051 0.02244048 0.02244055
Total force = 0.054968 Total SCF correction = 0.000014
Entering Dynamics: iteration = 3
time = 0.0029 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123158948 -0.123158948 -0.123158949
Si 0.123158948 0.123158948 0.123158949
kinetic energy (Ekin) = 0.00009899 Ry
temperature = 10.41900607 K
Ekin + Etot (const) = -14.44793781 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 0.2 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 = 3.52E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.2 secs
total energy = -14.44815427 Ry
Harris-Foulkes estimate = -14.44815426 Ry
estimated scf accuracy < 0.00000021 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.65E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.2 secs
total energy = -14.44815429 Ry
Harris-Foulkes estimate = -14.44815428 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.19E-10, avg # of iterations = 1.0
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 7.1795 7.5039 7.5039
highest occupied level (ev): 7.5039
! total energy = -14.44815429 Ry
Harris-Foulkes estimate = -14.44815429 Ry
estimated scf accuracy < 4.6E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.02139523 -0.02139524 -0.02139522
atom 2 type 1 force = 0.02139523 0.02139524 0.02139522
Total force = 0.052407 Total SCF correction = 0.000005
Entering Dynamics: iteration = 4
time = 0.0039 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123279545 -0.123279544 -0.123279546
Si 0.123279545 0.123279544 0.123279546
kinetic energy (Ekin) = 0.00021593 Ry
temperature = 22.72853561 K
Ekin + Etot (const) = -14.44793836 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 0.2 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 = 5.75E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.2 secs
total energy = -14.44830656 Ry
Harris-Foulkes estimate = -14.44830655 Ry
estimated scf accuracy < 0.00000041 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.07E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.2 secs
total energy = -14.44830661 Ry
Harris-Foulkes estimate = -14.44830660 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.23E-10, avg # of iterations = 1.0
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 < 1.0E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.01995830 -0.01995831 -0.01995829
atom 2 type 1 force = 0.01995830 0.01995831 0.01995829
Total force = 0.048888 Total SCF correction = 0.000006
Entering Dynamics: iteration = 5
time = 0.0048 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123430776 -0.123430775 -0.123430777
Si 0.123430776 0.123430775 0.123430777
kinetic energy (Ekin) = 0.00036754 Ry
temperature = 38.68668352 K
Ekin + Etot (const) = -14.44793907 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 0.2 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 = 9.05E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.2 secs
total energy = -14.44848262 Ry
Harris-Foulkes estimate = -14.44848261 Ry
estimated scf accuracy < 0.00000064 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.98E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.2 secs
total energy = -14.44848270 Ry
Harris-Foulkes estimate = -14.44848268 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.64E-10, avg # of iterations = 1.0
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):
-4.7629 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 < 1.6E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.01816349 -0.01816350 -0.01816348
atom 2 type 1 force = 0.01816349 0.01816350 0.01816348
Total force = 0.044491 Total SCF correction = 0.000008
Entering Dynamics: iteration = 6
time = 0.0058 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123609887 -0.123609887 -0.123609889
Si 0.123609887 0.123609887 0.123609889
kinetic energy (Ekin) = 0.00054281 Ry
temperature = 57.13505928 K
Ekin + Etot (const) = -14.44793989 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 0.3 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 = 1.27E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.3 secs
total energy = -14.44866976 Ry
Harris-Foulkes estimate = -14.44866974 Ry
estimated scf accuracy < 0.00000090 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.12E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.3 secs
total energy = -14.44866987 Ry
Harris-Foulkes estimate = -14.44866984 Ry
estimated scf accuracy < 0.00000007 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.29E-10, avg # of iterations = 1.0
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 7.4770 7.4770
highest occupied level (ev): 7.4770
! total energy = -14.44866987 Ry
Harris-Foulkes estimate = -14.44866987 Ry
estimated scf accuracy < 2.3E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.01604808 -0.01604809 -0.01604806
atom 2 type 1 force = 0.01604808 0.01604809 0.01604806
Total force = 0.039310 Total SCF correction = 0.000010
Entering Dynamics: iteration = 7
time = 0.0068 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123813632 -0.123813631 -0.123813633
Si 0.123813632 0.123813631 0.123813633
kinetic energy (Ekin) = 0.00072910 Ry
temperature = 76.74374411 K
Ekin + Etot (const) = -14.44794077 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 0.3 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 = 1.64E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.3 secs
total energy = -14.44885459 Ry
Harris-Foulkes estimate = -14.44885457 Ry
estimated scf accuracy < 0.00000116 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.45E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.3 secs
total energy = -14.44885473 Ry
Harris-Foulkes estimate = -14.44885469 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.20E-09, avg # of iterations = 1.0
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):
-4.7622 7.2559 7.4649 7.4649
highest occupied level (ev): 7.4649
! total energy = -14.44885473 Ry
Harris-Foulkes estimate = -14.44885473 Ry
estimated scf accuracy < 3.0E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.01365506 -0.01365506 -0.01365503
atom 2 type 1 force = 0.01365506 0.01365506 0.01365503
Total force = 0.033448 Total SCF correction = 0.000011
Entering Dynamics: iteration = 8
time = 0.0077 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.124038336 -0.124038335 -0.124038338
Si 0.124038336 0.124038335 0.124038338
kinetic energy (Ekin) = 0.00091309 Ry
temperature = 96.11022966 K
Ekin + Etot (const) = -14.44794164 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 0.3 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 = 1.82E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.3 secs
total energy = -14.44902401 Ry
Harris-Foulkes estimate = -14.44902400 Ry
estimated scf accuracy < 0.00000142 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.78E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.3 secs
total energy = -14.44902419 Ry
Harris-Foulkes estimate = -14.44902414 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.46E-09, avg # of iterations = 1.0
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):
-4.7618 7.2821 7.4516 7.4516
highest occupied level (ev): 7.4516
! total energy = -14.44902420 Ry
Harris-Foulkes estimate = -14.44902419 Ry
estimated scf accuracy < 3.8E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.01103242 -0.01103243 -0.01103239
atom 2 type 1 force = 0.01103242 0.01103243 0.01103239
Total force = 0.027024 Total SCF correction = 0.000012
Entering Dynamics: iteration = 9
time = 0.0087 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.124279974 -0.124279973 -0.124279976
Si 0.124279974 0.124279973 0.124279976
kinetic energy (Ekin) = 0.00108175 Ry
temperature = 113.86286551 K
Ekin + Etot (const) = -14.44794245 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 0.4 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 = 2.11E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.4 secs
total energy = -14.44916618 Ry
Harris-Foulkes estimate = -14.44916618 Ry
estimated scf accuracy < 0.00000165 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.06E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.4 secs
total energy = -14.44916640 Ry
Harris-Foulkes estimate = -14.44916633 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.68E-09, avg # of iterations = 1.0
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):
-4.7616 7.3104 7.4373 7.4373
highest occupied level (ev): 7.4373
! total energy = -14.44916640 Ry
Harris-Foulkes estimate = -14.44916640 Ry
estimated scf accuracy < 4.4E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00823045 -0.00823046 -0.00823042
atom 2 type 1 force = 0.00823045 0.00823046 0.00823042
Total force = 0.020160 Total SCF correction = 0.000013
Entering Dynamics: iteration = 10
time = 0.0097 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.124534245 -0.124534244 -0.124534247
Si 0.124534245 0.124534244 0.124534247
kinetic energy (Ekin) = 0.00122327 Ry
temperature = 128.75902696 K
Ekin + Etot (const) = -14.44794313 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 0.4 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 = 2.34E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.4 secs
total energy = -14.44927131 Ry
Harris-Foulkes estimate = -14.44927130 Ry
estimated scf accuracy < 0.00000183 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.29E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.4 secs
total energy = -14.44927154 Ry
Harris-Foulkes estimate = -14.44927147 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.85E-09, avg # of iterations = 1.0
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):
-4.7614 7.3402 7.4223 7.4223
highest occupied level (ev): 7.4223
! total energy = -14.44927155 Ry
Harris-Foulkes estimate = -14.44927154 Ry
estimated scf accuracy < 4.9E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00530258 -0.00530259 -0.00530255
atom 2 type 1 force = 0.00530258 0.00530259 0.00530255
Total force = 0.012989 Total SCF correction = 0.000014
Entering Dynamics: iteration = 11
time = 0.0106 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.124796655 -0.124796654 -0.124796658
Si 0.124796655 0.124796654 0.124796658
kinetic energy (Ekin) = 0.00132789 Ry
temperature = 139.77173091 K
Ekin + Etot (const) = -14.44794365 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 0.4 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 = 2.49E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.4 secs
total energy = -14.44933230 Ry
Harris-Foulkes estimate = -14.44933231 Ry
estimated scf accuracy < 0.00000196 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.44E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.4 secs
total energy = -14.44933255 Ry
Harris-Foulkes estimate = -14.44933248 Ry
estimated scf accuracy < 0.00000016 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.97E-09, avg # of iterations = 1.0
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):
-4.7613 7.3710 7.4068 7.4068
highest occupied level (ev): 7.4068
! total energy = -14.44933256 Ry
Harris-Foulkes estimate = -14.44933256 Ry
estimated scf accuracy < 5.3E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00230281 -0.00230282 -0.00230278
atom 2 type 1 force = 0.00230281 0.00230282 0.00230278
Total force = 0.005641 Total SCF correction = 0.000015
Entering Dynamics: iteration = 12
time = 0.0116 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.125062601 -0.125062600 -0.125062603
Si 0.125062601 0.125062600 0.125062603
kinetic energy (Ekin) = 0.00138858 Ry
temperature = 146.15904026 K
Ekin + Etot (const) = -14.44794398 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 0.4 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 = 2.56E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.4 secs
total energy = -14.44934526 Ry
Harris-Foulkes estimate = -14.44934527 Ry
estimated scf accuracy < 0.00000201 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.52E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.4 secs
total energy = -14.44934551 Ry
Harris-Foulkes estimate = -14.44934544 Ry
estimated scf accuracy < 0.00000016 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.01E-09, avg # of iterations = 1.0
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):
-4.7612 7.3911 7.3911 7.4023
highest occupied level (ev): 7.4023
! total energy = -14.44934552 Ry
Harris-Foulkes estimate = -14.44934552 Ry
estimated scf accuracy < 5.5E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00071509 0.00071508 0.00071512
atom 2 type 1 force = -0.00071509 -0.00071508 -0.00071512
Total force = 0.001752 Total SCF correction = 0.000015
Entering Dynamics: iteration = 13
time = 0.0126 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.125327448 -0.125327447 -0.125327451
Si 0.125327448 0.125327447 0.125327451
kinetic energy (Ekin) = 0.00140142 Ry
temperature = 147.51046507 K
Ekin + Etot (const) = -14.44794411 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 0.5 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 = 2.55E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.5 secs
total energy = -14.44930963 Ry
Harris-Foulkes estimate = -14.44930964 Ry
estimated scf accuracy < 0.00000200 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.50E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.5 secs
total energy = -14.44930988 Ry
Harris-Foulkes estimate = -14.44930981 Ry
estimated scf accuracy < 0.00000016 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.98E-09, avg # of iterations = 1.0
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):
-4.7613 7.3756 7.3756 7.4335
highest occupied level (ev): 7.4335
! total energy = -14.44930989 Ry
Harris-Foulkes estimate = -14.44930989 Ry
estimated scf accuracy < 5.5E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00369858 0.00369857 0.00369861
atom 2 type 1 force = -0.00369858 -0.00369857 -0.00369861
Total force = 0.009060 Total SCF correction = 0.000015
Entering Dynamics: iteration = 14
time = 0.0135 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.125586619 -0.125586618 -0.125586621
Si 0.125586619 0.125586618 0.125586621
kinetic energy (Ekin) = 0.00136587 Ry
temperature = 143.76900289 K
Ekin + Etot (const) = -14.44794402 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 0.5 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 = 2.44E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.5 secs
total energy = -14.44922821 Ry
Harris-Foulkes estimate = -14.44922823 Ry
estimated scf accuracy < 0.00000192 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.40E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.5 secs
total energy = -14.44922846 Ry
Harris-Foulkes estimate = -14.44922839 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.89E-09, avg # of iterations = 1.0
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):
-4.7615 7.3604 7.3604 7.4641
highest occupied level (ev): 7.4641
! total energy = -14.44922847 Ry
Harris-Foulkes estimate = -14.44922846 Ry
estimated scf accuracy < 5.3E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00659721 0.00659720 0.00659724
atom 2 type 1 force = -0.00659721 -0.00659720 -0.00659724
Total force = 0.016160 Total SCF correction = 0.000015
Entering Dynamics: iteration = 15
time = 0.0145 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.125835663 -0.125835662 -0.125835665
Si 0.125835663 0.125835662 0.125835665
kinetic energy (Ekin) = 0.00128473 Ry
temperature = 135.22811469 K
Ekin + Etot (const) = -14.44794374 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 0.5 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 = 2.26E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.5 secs
total energy = -14.44910691 Ry
Harris-Foulkes estimate = -14.44910693 Ry
estimated scf accuracy < 0.00000178 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.22E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.5 secs
total energy = -14.44910714 Ry
Harris-Foulkes estimate = -14.44910707 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.74E-09, avg # of iterations = 1.0
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):
-4.7617 7.3458 7.3458 7.4936
highest occupied level (ev): 7.4936
! total energy = -14.44910714 Ry
Harris-Foulkes estimate = -14.44910714 Ry
estimated scf accuracy < 4.9E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00936336 0.00936335 0.00936339
atom 2 type 1 force = -0.00936336 -0.00936335 -0.00936339
Total force = 0.022935 Total SCF correction = 0.000015
Entering Dynamics: iteration = 16
time = 0.0155 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126070335 -0.126070334 -0.126070337
Si 0.126070335 0.126070334 0.126070337
kinetic energy (Ekin) = 0.00116385 Ry
temperature = 122.50495140 K
Ekin + Etot (const) = -14.44794329 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 0.6 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 = 2.01E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.6 secs
total energy = -14.44895422 Ry
Harris-Foulkes estimate = -14.44895425 Ry
estimated scf accuracy < 0.00000158 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.98E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.6 secs
total energy = -14.44895443 Ry
Harris-Foulkes estimate = -14.44895437 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.54E-09, avg # of iterations = 1.0
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):
-4.7620 7.3321 7.3321 7.5213
highest occupied level (ev): 7.5213
! total energy = -14.44895443 Ry
Harris-Foulkes estimate = -14.44895443 Ry
estimated scf accuracy < 4.4E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.01195285 0.01195284 0.01195288
atom 2 type 1 force = -0.01195285 -0.01195284 -0.01195288
Total force = 0.029278 Total SCF correction = 0.000014
Entering Dynamics: iteration = 17
time = 0.0164 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126286660 -0.126286659 -0.126286662
Si 0.126286660 0.126286659 0.126286662
kinetic energy (Ekin) = 0.00101173 Ry
temperature = 106.49266031 K
Ekin + Etot (const) = -14.44794271 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 0.6 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 = 1.71E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.6 secs
total energy = -14.44878070 Ry
Harris-Foulkes estimate = -14.44878073 Ry
estimated scf accuracy < 0.00000135 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.68E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.6 secs
total energy = -14.44878088 Ry
Harris-Foulkes estimate = -14.44878083 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.30E-09, avg # of iterations = 1.0
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):
-4.7623 7.3195 7.3195 7.5470
highest occupied level (ev): 7.5470
! total energy = -14.44878088 Ry
Harris-Foulkes estimate = -14.44878088 Ry
estimated scf accuracy < 3.8E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.01432542 0.01432541 0.01432544
atom 2 type 1 force = -0.01432542 -0.01432541 -0.01432544
Total force = 0.035090 Total SCF correction = 0.000013
Entering Dynamics: iteration = 18
time = 0.0174 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126480996 -0.126480995 -0.126480998
Si 0.126480996 0.126480995 0.126480998
kinetic energy (Ekin) = 0.00083885 Ry
temperature = 88.29578400 K
Ekin + Etot (const) = -14.44794203 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 0.6 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 = 1.52E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.6 secs
total energy = -14.44859817 Ry
Harris-Foulkes estimate = -14.44859818 Ry
estimated scf accuracy < 0.00000108 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.36E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.6 secs
total energy = -14.44859830 Ry
Harris-Foulkes estimate = -14.44859826 Ry
estimated scf accuracy < 0.00000008 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-09, avg # of iterations = 1.0
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):
-4.7626 7.3082 7.3082 7.5700
highest occupied level (ev): 7.5700
! total energy = -14.44859831 Ry
Harris-Foulkes estimate = -14.44859830 Ry
estimated scf accuracy < 3.0E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.01644543 0.01644542 0.01644545
atom 2 type 1 force = -0.01644543 -0.01644542 -0.01644545
Total force = 0.040283 Total SCF correction = 0.000012
Entering Dynamics: iteration = 19
time = 0.0184 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126650089 -0.126650088 -0.126650091
Si 0.126650089 0.126650088 0.126650091
kinetic energy (Ekin) = 0.00065699 Ry
temperature = 69.15337878 K
Ekin + Etot (const) = -14.44794132 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 0.7 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 = 1.15E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.7 secs
total energy = -14.44841891 Ry
Harris-Foulkes estimate = -14.44841893 Ry
estimated scf accuracy < 0.00000082 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.03E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.7 secs
total energy = -14.44841902 Ry
Harris-Foulkes estimate = -14.44841899 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.84E-10, avg # of iterations = 1.0
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):
-4.7630 7.2984 7.2984 7.5901
highest occupied level (ev): 7.5901
! total energy = -14.44841902 Ry
Harris-Foulkes estimate = -14.44841902 Ry
estimated scf accuracy < 2.2E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.01828073 0.01828072 0.01828075
atom 2 type 1 force = -0.01828073 -0.01828072 -0.01828075
Total force = 0.044778 Total SCF correction = 0.000010
Entering Dynamics: iteration = 20
time = 0.0194 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126791123 -0.126791122 -0.126791124
Si 0.126791123 0.126791122 0.126791124
kinetic energy (Ekin) = 0.00047841 Ry
temperature = 50.35605953 K
Ekin + Etot (const) = -14.44794061 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 0.7 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 = 8.00E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.7 secs
total energy = -14.44825493 Ry
Harris-Foulkes estimate = -14.44825495 Ry
estimated scf accuracy < 0.00000057 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.15E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.7 secs
total energy = -14.44825501 Ry
Harris-Foulkes estimate = -14.44825499 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.44E-10, avg # of iterations = 1.0
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):
-4.7633 7.2902 7.2902 7.6069
highest occupied level (ev): 7.6069
! total energy = -14.44825501 Ry
Harris-Foulkes estimate = -14.44825501 Ry
estimated scf accuracy < 1.6E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.01980505 0.01980504 0.01980506
atom 2 type 1 force = -0.01980505 -0.01980504 -0.01980506
Total force = 0.048512 Total SCF correction = 0.000009
Entering Dynamics: iteration = 21
time = 0.0203 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126901757 -0.126901756 -0.126901758
Si 0.126901757 0.126901756 0.126901758
kinetic energy (Ekin) = 0.00031504 Ry
temperature = 33.16093782 K
Ekin + Etot (const) = -14.44793996 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 0.7 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 = 4.94E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.7 secs
total energy = -14.44811712 Ry
Harris-Foulkes estimate = -14.44811713 Ry
estimated scf accuracy < 0.00000035 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.43E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.7 secs
total energy = -14.44811717 Ry
Harris-Foulkes estimate = -14.44811716 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.39E-10, avg # of iterations = 1.0
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):
-4.7635 7.2838 7.2838 7.6200
highest occupied level (ev): 7.6200
! total energy = -14.44811717 Ry
Harris-Foulkes estimate = -14.44811717 Ry
estimated scf accuracy < 1.0E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.02099671 0.02099671 0.02099673
atom 2 type 1 force = -0.02099671 -0.02099671 -0.02099673
Total force = 0.051431 Total SCF correction = 0.000007
Entering Dynamics: iteration = 22
time = 0.0213 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126980162 -0.126980162 -0.126980163
Si 0.126980162 0.126980162 0.126980163
kinetic energy (Ekin) = 0.00017775 Ry
temperature = 18.71008724 K
Ekin + Etot (const) = -14.44793942 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 0.8 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 = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.82E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.8 secs
total energy = -14.44801459 Ry
Harris-Foulkes estimate = -14.44801459 Ry
estimated scf accuracy < 0.00000018 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.19E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.8 secs
total energy = -14.44801461 Ry
Harris-Foulkes estimate = -14.44801461 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.66E-10, avg # of iterations = 1.0
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):
-4.7637 7.2793 7.2793 7.6293
highest occupied level (ev): 7.6293
! total energy = -14.44801461 Ry
Harris-Foulkes estimate = -14.44801461 Ry
estimated scf accuracy < 4.4E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.02183879 0.02183878 0.02183880
atom 2 type 1 force = -0.02183879 -0.02183878 -0.02183880
Total force = 0.053494 Total SCF correction = 0.000005
Entering Dynamics: iteration = 23
time = 0.0223 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.127025046 -0.127025046 -0.127025046
Si 0.127025046 0.127025046 0.127025046
kinetic energy (Ekin) = 0.00007561 Ry
temperature = 7.95831966 K
Ekin + Etot (const) = -14.44793900 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 0.8 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 = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 9.23E-10, avg # of iterations = 2.0
total cpu time spent up to now is 0.8 secs
total energy = -14.44795408 Ry
Harris-Foulkes estimate = -14.44795408 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.18E-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):
-4.7638 7.2767 7.2767 7.6347
highest occupied level (ev): 7.6347
! total energy = -14.44795409 Ry
Harris-Foulkes estimate = -14.44795408 Ry
estimated scf accuracy < 4.3E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.02232278 0.02232277 0.02232278
atom 2 type 1 force = -0.02232278 -0.02232277 -0.02232278
Total force = 0.054679 Total SCF correction = 0.000011
Entering Dynamics: iteration = 24
time = 0.0232 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.127035666 -0.127035666 -0.127035666
Si 0.127035666 0.127035666 0.127035666
kinetic energy (Ekin) = 0.00001532 Ry
temperature = 1.61292322 K
Ekin + Etot (const) = -14.44793876 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 0.8 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 = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.03E-11, 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):
-4.7638 7.2761 7.2761 7.6358
highest occupied level (ev): 7.6358
! total energy = -14.44793957 Ry
Harris-Foulkes estimate = -14.44793957 Ry
estimated scf accuracy < 3.1E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.02243314 0.02243313 0.02243314
atom 2 type 1 force = -0.02243314 -0.02243313 -0.02243314
Total force = 0.054950 Total SCF correction = 0.000017
Entering Dynamics: iteration = 25
time = 0.0242 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.127011852 -0.127011852 -0.127011852
Si 0.127011852 0.127011852 0.127011852
kinetic energy (Ekin) = 0.00000087 Ry
temperature = 0.09114712 K
Ekin + Etot (const) = -14.44793871 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 0.8 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 = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.90E-10, avg # of iterations = 2.0
total cpu time spent up to now is 0.8 secs
total energy = -14.44797201 Ry
Harris-Foulkes estimate = -14.44797202 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 = 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):
-4.7638 7.2775 7.2775 7.6331
highest occupied level (ev): 7.6331
! total energy = -14.44797202 Ry
Harris-Foulkes estimate = -14.44797202 Ry
estimated scf accuracy < 1.2E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.02217461 0.02217461 0.02217461
atom 2 type 1 force = -0.02217461 -0.02217461 -0.02217461
Total force = 0.054316 Total SCF correction = 0.000005
Entering Dynamics: iteration = 26
time = 0.0252 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126954001 -0.126954001 -0.126954001
Si 0.126954001 0.126954001 0.126954001
kinetic energy (Ekin) = 0.00003317 Ry
temperature = 3.49172918 K
Ekin + Etot (const) = -14.44793884 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 0.9 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 = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.53E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.9 secs
total energy = -14.44804927 Ry
Harris-Foulkes estimate = -14.44804927 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.19E-09, 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):
-4.7636 7.2808 7.2808 7.6261
highest occupied level (ev): 7.6261
! total energy = -14.44804928 Ry
Harris-Foulkes estimate = -14.44804928 Ry
estimated scf accuracy < 7.2E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.02154993 0.02154993 0.02154993
atom 2 type 1 force = -0.02154993 -0.02154993 -0.02154993
Total force = 0.052786 Total SCF correction = 0.000014
Entering Dynamics: iteration = 27
time = 0.0261 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126863073 -0.126863073 -0.126863072
Si 0.126863073 0.126863073 0.126863072
kinetic energy (Ekin) = 0.00011010 Ry
temperature = 11.58931351 K
Ekin + Etot (const) = -14.44793918 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 0.9 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 = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.78E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.9 secs
total energy = -14.44816625 Ry
Harris-Foulkes estimate = -14.44816626 Ry
estimated scf accuracy < 0.00000024 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.95E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.9 secs
total energy = -14.44816628 Ry
Harris-Foulkes estimate = -14.44816627 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.23E-10, avg # of iterations = 1.0
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):
-4.7634 7.2861 7.2861 7.6153
highest occupied level (ev): 7.6153
! total energy = -14.44816628 Ry
Harris-Foulkes estimate = -14.44816628 Ry
estimated scf accuracy < 5.9E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.02057466 0.02057466 0.02057465
atom 2 type 1 force = -0.02057466 -0.02057466 -0.02057465
Total force = 0.050397 Total SCF correction = 0.000006
Entering Dynamics: iteration = 28
time = 0.0271 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126740563 -0.126740564 -0.126740562
Si 0.126740563 0.126740564 0.126740562
kinetic energy (Ekin) = 0.00022660 Ry
temperature = 23.85155907 K
Ekin + Etot (const) = -14.44793968 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 0.9 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 = 6.06E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.9 secs
total energy = -14.44831526 Ry
Harris-Foulkes estimate = -14.44831527 Ry
estimated scf accuracy < 0.00000044 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.44E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.9 secs
total energy = -14.44831531 Ry
Harris-Foulkes estimate = -14.44831530 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.16E-10, avg # of iterations = 1.0
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):
-4.7631 7.2932 7.2932 7.6008
highest occupied level (ev): 7.6008
! total energy = -14.44831532 Ry
Harris-Foulkes estimate = -14.44831531 Ry
estimated scf accuracy < 1.3E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.01925189 0.01925190 0.01925188
atom 2 type 1 force = -0.01925189 -0.01925190 -0.01925188
Total force = 0.047157 Total SCF correction = 0.000008
Entering Dynamics: iteration = 29
time = 0.0281 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126588503 -0.126588504 -0.126588502
Si 0.126588503 0.126588504 0.126588502
kinetic energy (Ekin) = 0.00037499 Ry
temperature = 39.47096106 K
Ekin + Etot (const) = -14.44794032 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 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 = 9.32E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.0 secs
total energy = -14.44848643 Ry
Harris-Foulkes estimate = -14.44848644 Ry
estimated scf accuracy < 0.00000067 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.33E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.0 secs
total energy = -14.44848651 Ry
Harris-Foulkes estimate = -14.44848649 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.32E-10, avg # of iterations = 1.0
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):
-4.7628 7.3020 7.3020 7.5827
highest occupied level (ev): 7.5827
! total energy = -14.44848651 Ry
Harris-Foulkes estimate = -14.44848651 Ry
estimated scf accuracy < 1.8E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.01760453 0.01760453 0.01760451
atom 2 type 1 force = -0.01760453 -0.01760453 -0.01760451
Total force = 0.043122 Total SCF correction = 0.000009
Entering Dynamics: iteration = 30
time = 0.0290 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126409421 -0.126409422 -0.126409419
Si 0.126409421 0.126409422 0.126409419
kinetic energy (Ekin) = 0.00054544 Ry
temperature = 57.41185484 K
Ekin + Etot (const) = -14.44794107 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 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 = 1.29E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.0 secs
total energy = -14.44866836 Ry
Harris-Foulkes estimate = -14.44866838 Ry
estimated scf accuracy < 0.00000092 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.15E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.0 secs
total energy = -14.44866847 Ry
Harris-Foulkes estimate = -14.44866844 Ry
estimated scf accuracy < 0.00000007 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.80E-10, avg # of iterations = 1.0
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):
-4.7625 7.3124 7.3124 7.5614
highest occupied level (ev): 7.5614
! total energy = -14.44866848 Ry
Harris-Foulkes estimate = -14.44866847 Ry
estimated scf accuracy < 2.5E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.01565606 0.01565607 0.01565604
atom 2 type 1 force = -0.01565606 -0.01565607 -0.01565604
Total force = 0.038349 Total SCF correction = 0.000011
Entering Dynamics: iteration = 31
time = 0.0300 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126206308 -0.126206309 -0.126206306
Si 0.126206308 0.126206309 0.126206306
kinetic energy (Ekin) = 0.00072659 Ry
temperature = 76.47917902 K
Ekin + Etot (const) = -14.44794189 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 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 = 1.66E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.0 secs
total energy = -14.44884885 Ry
Harris-Foulkes estimate = -14.44884887 Ry
estimated scf accuracy < 0.00000118 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.48E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.0 secs
total energy = -14.44884900 Ry
Harris-Foulkes estimate = -14.44884896 Ry
estimated scf accuracy < 0.00000009 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.14E-09, avg # of iterations = 1.0
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):
-4.7622 7.3243 7.3243 7.5373
highest occupied level (ev): 7.5373
! total energy = -14.44884900 Ry
Harris-Foulkes estimate = -14.44884900 Ry
estimated scf accuracy < 3.2E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.01343510 0.01343511 0.01343508
atom 2 type 1 force = -0.01343510 -0.01343511 -0.01343508
Total force = 0.032909 Total SCF correction = 0.000012
Entering Dynamics: iteration = 32
time = 0.0310 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.125982573 -0.125982574 -0.125982571
Si 0.125982573 0.125982574 0.125982571
kinetic energy (Ekin) = 0.00090628 Ry
temperature = 95.39381211 K
Ekin + Etot (const) = -14.44794272 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 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 = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.83E-08, avg # of iterations = 1.0
total cpu time spent up to now is 1.1 secs
total energy = -14.44901570 Ry
Harris-Foulkes estimate = -14.44901572 Ry
estimated scf accuracy < 0.00000144 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.80E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.1 secs
total energy = -14.44901588 Ry
Harris-Foulkes estimate = -14.44901583 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.39E-09, avg # of iterations = 1.0
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):
-4.7618 7.3373 7.3373 7.5108
highest occupied level (ev): 7.5108
! total energy = -14.44901589 Ry
Harris-Foulkes estimate = -14.44901588 Ry
estimated scf accuracy < 4.0E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.01097528 0.01097529 0.01097525
atom 2 type 1 force = -0.01097528 -0.01097529 -0.01097525
Total force = 0.026884 Total SCF correction = 0.000013
Entering Dynamics: iteration = 33
time = 0.0319 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.125741991 -0.125741992 -0.125741989
Si 0.125741991 0.125741992 0.125741989
kinetic energy (Ekin) = 0.00107237 Ry
temperature = 112.87607759 K
Ekin + Etot (const) = -14.44794351 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 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 = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.11E-08, avg # of iterations = 1.0
total cpu time spent up to now is 1.1 secs
total energy = -14.44915749 Ry
Harris-Foulkes estimate = -14.44915752 Ry
estimated scf accuracy < 0.00000166 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.08E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.1 secs
total energy = -14.44915771 Ry
Harris-Foulkes estimate = -14.44915765 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.62E-09, avg # of iterations = 1.0
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):
-4.7616 7.3514 7.3514 7.4823
highest occupied level (ev): 7.4823
! total energy = -14.44915771 Ry
Harris-Foulkes estimate = -14.44915771 Ry
estimated scf accuracy < 4.6E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00831348 0.00831349 0.00831345
atom 2 type 1 force = -0.00831348 -0.00831349 -0.00831345
Total force = 0.020364 Total SCF correction = 0.000014
Entering Dynamics: iteration = 34
time = 0.0329 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.125488649 -0.125488650 -0.125488646
Si 0.125488649 0.125488650 0.125488646
kinetic energy (Ekin) = 0.00121349 Ry
temperature = 127.73009028 K
Ekin + Etot (const) = -14.44794422 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 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 = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.34E-08, avg # of iterations = 1.0
total cpu time spent up to now is 1.1 secs
total energy = -14.44926440 Ry
Harris-Foulkes estimate = -14.44926442 Ry
estimated scf accuracy < 0.00000184 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.30E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.1 secs
total energy = -14.44926463 Ry
Harris-Foulkes estimate = -14.44926457 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.80E-09, avg # of iterations = 1.0
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):
-4.7614 7.3662 7.3662 7.4524
highest occupied level (ev): 7.4524
! total energy = -14.44926464 Ry
Harris-Foulkes estimate = -14.44926464 Ry
estimated scf accuracy < 5.1E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00549190 0.00549191 0.00549187
atom 2 type 1 force = -0.00549190 -0.00549191 -0.00549187
Total force = 0.013452 Total SCF correction = 0.000015
Entering Dynamics: iteration = 35
time = 0.0339 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.125226877 -0.125226878 -0.125226874
Si 0.125226877 0.125226878 0.125226874
kinetic energy (Ekin) = 0.00131985 Ry
temperature = 138.92500635 K
Ekin + Etot (const) = -14.44794479 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 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 = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.49E-08, avg # of iterations = 1.0
total cpu time spent up to now is 1.1 secs
total energy = -14.44932884 Ry
Harris-Foulkes estimate = -14.44932886 Ry
estimated scf accuracy < 0.00000196 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.45E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.2 secs
total energy = -14.44932910 Ry
Harris-Foulkes estimate = -14.44932902 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.93E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7613 7.3816 7.3816 7.4215
highest occupied level (ev): 7.4215
! total energy = -14.44932910 Ry
Harris-Foulkes estimate = -14.44932910 Ry
estimated scf accuracy < 5.4E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00255608 0.00255610 0.00255606
atom 2 type 1 force = -0.00255608 -0.00255610 -0.00255606
Total force = 0.006261 Total SCF correction = 0.000015
Entering Dynamics: iteration = 36
time = 0.0348 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.124961181 -0.124961182 -0.124961179
Si 0.124961181 0.124961182 0.124961179
kinetic energy (Ekin) = 0.00138391 Ry
temperature = 145.66814242 K
Ekin + Etot (const) = -14.44794519 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 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 = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.56E-08, avg # of iterations = 1.0
total cpu time spent up to now is 1.2 secs
total energy = -14.44934609 Ry
Harris-Foulkes estimate = -14.44934611 Ry
estimated scf accuracy < 0.00000201 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.52E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.2 secs
total energy = -14.44934635 Ry
Harris-Foulkes estimate = -14.44934628 Ry
estimated scf accuracy < 0.00000016 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.00E-09, avg # of iterations = 1.0
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):
-4.7612 7.3903 7.3972 7.3972
highest occupied level (ev): 7.3972
! total energy = -14.44934636 Ry
Harris-Foulkes estimate = -14.44934636 Ry
estimated scf accuracy < 5.5E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00044521 -0.00044519 -0.00044523
atom 2 type 1 force = 0.00044521 0.00044519 0.00044523
Total force = 0.001091 Total SCF correction = 0.000015
Entering Dynamics: iteration = 37
time = 0.0358 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.124696169 -0.124696170 -0.124696166
Si 0.124696169 0.124696170 0.124696166
kinetic energy (Ekin) = 0.00140097 Ry
temperature = 147.46322299 K
Ekin + Etot (const) = -14.44794539 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 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 = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.55E-08, avg # of iterations = 1.0
total cpu time spent up to now is 1.2 secs
total energy = -14.44931461 Ry
Harris-Foulkes estimate = -14.44931462 Ry
estimated scf accuracy < 0.00000200 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.50E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.2 secs
total energy = -14.44931487 Ry
Harris-Foulkes estimate = -14.44931479 Ry
estimated scf accuracy < 0.00000016 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.00E-09, avg # of iterations = 1.0
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):
-4.7613 7.3591 7.4128 7.4128
highest occupied level (ev): 7.4128
! total energy = -14.44931487 Ry
Harris-Foulkes estimate = -14.44931487 Ry
estimated scf accuracy < 5.4E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00346066 -0.00346064 -0.00346069
atom 2 type 1 force = 0.00346066 0.00346064 0.00346069
Total force = 0.008477 Total SCF correction = 0.000015
Entering Dynamics: iteration = 38
time = 0.0368 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.124436469 -0.124436470 -0.124436466
Si 0.124436469 0.124436470 0.124436466
kinetic energy (Ekin) = 0.00136949 Ry
temperature = 144.15032124 K
Ekin + Etot (const) = -14.44794538 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 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 = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.44E-08, avg # of iterations = 1.0
total cpu time spent up to now is 1.2 secs
total energy = -14.44923624 Ry
Harris-Foulkes estimate = -14.44923624 Ry
estimated scf accuracy < 0.00000191 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.39E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.2 secs
total energy = -14.44923649 Ry
Harris-Foulkes estimate = -14.44923642 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.93E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7614 7.3286 7.4281 7.4281
highest occupied level (ev): 7.4281
! total energy = -14.44923649 Ry
Harris-Foulkes estimate = -14.44923649 Ry
estimated scf accuracy < 5.2E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00643719 -0.00643717 -0.00643721
atom 2 type 1 force = 0.00643719 0.00643717 0.00643721
Total force = 0.015768 Total SCF correction = 0.000015
Entering Dynamics: iteration = 39
time = 0.0377 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.124186649 -0.124186650 -0.124186647
Si 0.124186649 0.124186650 0.124186647
kinetic energy (Ekin) = 0.00129134 Ry
temperature = 135.92364935 K
Ekin + Etot (const) = -14.44794516 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 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 = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.25E-08, avg # of iterations = 1.0
total cpu time spent up to now is 1.3 secs
total energy = -14.44911615 Ry
Harris-Foulkes estimate = -14.44911614 Ry
estimated scf accuracy < 0.00000177 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.21E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.3 secs
total energy = -14.44911637 Ry
Harris-Foulkes estimate = -14.44911631 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.79E-09, avg # of iterations = 1.0
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):
-4.7617 7.2994 7.4429 7.4429
highest occupied level (ev): 7.4429
! total energy = -14.44911638 Ry
Harris-Foulkes estimate = -14.44911638 Ry
estimated scf accuracy < 4.7E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00932087 -0.00932085 -0.00932089
atom 2 type 1 force = 0.00932087 0.00932085 0.00932089
Total force = 0.022831 Total SCF correction = 0.000014
Entering Dynamics: iteration = 40
time = 0.0387 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123951136 -0.123951138 -0.123951134
Si 0.123951136 0.123951138 0.123951134
kinetic energy (Ekin) = 0.00117164 Ry
temperature = 123.32493168 K
Ekin + Etot (const) = -14.44794474 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 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 = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.00E-08, avg # of iterations = 1.0
total cpu time spent up to now is 1.3 secs
total energy = -14.44896250 Ry
Harris-Foulkes estimate = -14.44896249 Ry
estimated scf accuracy < 0.00000157 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.96E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.3 secs
total energy = -14.44896270 Ry
Harris-Foulkes estimate = -14.44896265 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.60E-09, avg # of iterations = 1.0
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):
-4.7620 7.2718 7.4569 7.4569
highest occupied level (ev): 7.4569
! total energy = -14.44896271 Ry
Harris-Foulkes estimate = -14.44896270 Ry
estimated scf accuracy < 4.2E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.01205797 -0.01205796 -0.01205800
atom 2 type 1 force = 0.01205797 0.01205796 0.01205800
Total force = 0.029536 Total SCF correction = 0.000013
Entering Dynamics: iteration = 41
time = 0.0397 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123734132 -0.123734133 -0.123734130
Si 0.123734132 0.123734133 0.123734130
kinetic energy (Ekin) = 0.00101856 Ry
temperature = 107.21171690 K
Ekin + Etot (const) = -14.44794415 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 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 = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.70E-08, avg # of iterations = 1.0
total cpu time spent up to now is 1.3 secs
total energy = -14.44878597 Ry
Harris-Foulkes estimate = -14.44878596 Ry
estimated scf accuracy < 0.00000133 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.66E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.3 secs
total energy = -14.44878614 Ry
Harris-Foulkes estimate = -14.44878609 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.37E-09, avg # of iterations = 1.0
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):
-4.7623 7.2465 7.4697 7.4697
highest occupied level (ev): 7.4697
! total energy = -14.44878614 Ry
Harris-Foulkes estimate = -14.44878614 Ry
estimated scf accuracy < 3.5E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.01459613 -0.01459612 -0.01459615
atom 2 type 1 force = 0.01459613 0.01459612 0.01459615
Total force = 0.035753 Total SCF correction = 0.000012
Entering Dynamics: iteration = 42
time = 0.0406 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123539532 -0.123539533 -0.123539530
Si 0.123539532 0.123539533 0.123539530
kinetic energy (Ekin) = 0.00084271 Ry
temperature = 88.70183041 K
Ekin + Etot (const) = -14.44794344 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 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 = 1.50E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.4 secs
total energy = -14.44859898 Ry
Harris-Foulkes estimate = -14.44859896 Ry
estimated scf accuracy < 0.00000106 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.33E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.4 secs
total energy = -14.44859911 Ry
Harris-Foulkes estimate = -14.44859907 Ry
estimated scf accuracy < 0.00000009 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.10E-09, avg # of iterations = 1.0
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):
-4.7627 7.2238 7.4813 7.4813
highest occupied level (ev): 7.4813
! total energy = -14.44859911 Ry
Harris-Foulkes estimate = -14.44859911 Ry
estimated scf accuracy < 2.7E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.01688587 -0.01688586 -0.01688589
atom 2 type 1 force = 0.01688587 0.01688586 0.01688589
Total force = 0.041362 Total SCF correction = 0.000011
Entering Dynamics: iteration = 43
time = 0.0416 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123370851 -0.123370852 -0.123370849
Si 0.123370851 0.123370852 0.123370849
kinetic energy (Ekin) = 0.00065645 Ry
temperature = 69.09691857 K
Ekin + Etot (const) = -14.44794266 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 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 = 1.13E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.4 secs
total energy = -14.44841481 Ry
Harris-Foulkes estimate = -14.44841479 Ry
estimated scf accuracy < 0.00000079 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.93E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.4 secs
total energy = -14.44841491 Ry
Harris-Foulkes estimate = -14.44841488 Ry
estimated scf accuracy < 0.00000007 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.25E-10, avg # of iterations = 1.0
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):
-4.7630 7.2041 7.4913 7.4913
highest occupied level (ev): 7.4913
! total energy = -14.44841491 Ry
Harris-Foulkes estimate = -14.44841491 Ry
estimated scf accuracy < 2.0E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.01888058 -0.01888057 -0.01888060
atom 2 type 1 force = 0.01888058 0.01888057 0.01888060
Total force = 0.046248 Total SCF correction = 0.000009
Entering Dynamics: iteration = 44
time = 0.0426 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123231150 -0.123231151 -0.123231149
Si 0.123231150 0.123231151 0.123231149
kinetic energy (Ekin) = 0.00047304 Ry
temperature = 49.79091724 K
Ekin + Etot (const) = -14.44794187 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 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 = 7.71E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.4 secs
total energy = -14.44824669 Ry
Harris-Foulkes estimate = -14.44824668 Ry
estimated scf accuracy < 0.00000054 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.80E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.4 secs
total energy = -14.44824676 Ry
Harris-Foulkes estimate = -14.44824674 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.68E-10, avg # of iterations = 1.0
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):
-4.7633 7.1879 7.4996 7.4996
highest occupied level (ev): 7.4996
! total energy = -14.44824676 Ry
Harris-Foulkes estimate = -14.44824676 Ry
estimated scf accuracy < 1.4E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.02053982 -0.02053981 -0.02053983
atom 2 type 1 force = 0.02053982 0.02053981 0.02053983
Total force = 0.050312 Total SCF correction = 0.000008
Entering Dynamics: iteration = 45
time = 0.0435 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123122977 -0.123122978 -0.123122976
Si 0.123122977 0.123122978 0.123122976
kinetic energy (Ekin) = 0.00030562 Ry
temperature = 32.16870845 K
Ekin + Etot (const) = -14.44794114 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 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 = 4.62E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.5 secs
total energy = -14.44810677 Ry
Harris-Foulkes estimate = -14.44810676 Ry
estimated scf accuracy < 0.00000033 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.09E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.5 secs
total energy = -14.44810681 Ry
Harris-Foulkes estimate = -14.44810680 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.46E-10, avg # of iterations = 1.0
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):
-4.7636 7.1753 7.5061 7.5061
highest occupied level (ev): 7.5061
! total energy = -14.44810681 Ry
Harris-Foulkes estimate = -14.44810681 Ry
estimated scf accuracy < 8.8E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.02182911 -0.02182910 -0.02182912
atom 2 type 1 force = 0.02182911 0.02182910 0.02182912
Total force = 0.053470 Total SCF correction = 0.000006
Entering Dynamics: iteration = 46
time = 0.0445 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123048310 -0.123048311 -0.123048310
Si 0.123048310 0.123048311 0.123048310
kinetic energy (Ekin) = 0.00016629 Ry
temperature = 17.50307071 K
Ekin + Etot (const) = -14.44794052 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 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 = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.55E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.5 secs
total energy = -14.44800521 Ry
Harris-Foulkes estimate = -14.44800521 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.92E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.5 secs
total energy = -14.44800523 Ry
Harris-Foulkes estimate = -14.44800522 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.59E-10, avg # of iterations = 1.0
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):
-4.7638 7.1666 7.5105 7.5105
highest occupied level (ev): 7.5105
! total energy = -14.44800523 Ry
Harris-Foulkes estimate = -14.44800523 Ry
estimated scf accuracy < 3.3E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.02272115 -0.02272115 -0.02272116
atom 2 type 1 force = 0.02272115 0.02272115 0.02272116
Total force = 0.055655 Total SCF correction = 0.000004
Entering Dynamics: iteration = 47
time = 0.0455 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123008519 -0.123008520 -0.123008519
Si 0.123008519 0.123008520 0.123008519
kinetic energy (Ekin) = 0.00006516 Ry
temperature = 6.85903027 K
Ekin + Etot (const) = -14.44794007 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 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 = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.25E-10, avg # of iterations = 2.0
total cpu time spent up to now is 1.5 secs
total energy = -14.44794943 Ry
Harris-Foulkes estimate = -14.44794943 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.45E-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):
-4.7639 7.1620 7.5129 7.5129
highest occupied level (ev): 7.5129
! total energy = -14.44794943 Ry
Harris-Foulkes estimate = -14.44794943 Ry
estimated scf accuracy < 3.6E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.02319985 -0.02319985 -0.02319985
atom 2 type 1 force = 0.02319985 0.02319985 0.02319985
Total force = 0.056828 Total SCF correction = 0.000011
Entering Dynamics: iteration = 48
time = 0.0464 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123004339 -0.123004339 -0.123004339
Si 0.123004339 0.123004339 0.123004339
kinetic energy (Ekin) = 0.00000962 Ry
temperature = 1.01231748 K
Ekin + Etot (const) = -14.44793981 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 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 = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.65E-12, 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):
-4.7639 7.1616 7.5131 7.5131
highest occupied level (ev): 7.5131
! total energy = -14.44794350 Ry
Harris-Foulkes estimate = -14.44794350 Ry
estimated scf accuracy < 4.6E-10 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.02324661 -0.02324661 -0.02324661
atom 2 type 1 force = 0.02324661 0.02324661 0.02324661
Total force = 0.056942 Total SCF correction = 0.000006
Entering Dynamics: iteration = 49
time = 0.0474 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123035840 -0.123035840 -0.123035841
Si 0.123035840 0.123035840 0.123035841
kinetic energy (Ekin) = 0.00000371 Ry
temperature = 0.39081302 K
Ekin + Etot (const) = -14.44793979 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 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 = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 4.68E-10, avg # of iterations = 2.0
total cpu time spent up to now is 1.6 secs
total energy = -14.44798786 Ry
Harris-Foulkes estimate = -14.44798786 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.54E-10, avg # of iterations = 2.0
total cpu time spent up to now is 1.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7638 7.1652 7.5112 7.5112
highest occupied level (ev): 7.5112
! total energy = -14.44798787 Ry
Harris-Foulkes estimate = -14.44798787 Ry
estimated scf accuracy < 2.3E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.02286566 -0.02286566 -0.02286566
atom 2 type 1 force = 0.02286566 0.02286566 0.02286566
Total force = 0.056009 Total SCF correction = 0.000008
Entering Dynamics: iteration = 50
time = 0.0484 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123102439 -0.123102439 -0.123102440
Si 0.123102439 0.123102439 0.123102440
kinetic energy (Ekin) = 0.00004787 Ry
temperature = 5.03869306 K
Ekin + Etot (const) = -14.44794000 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 : 0.30s CPU 0.34s WALL ( 50 calls)
update_pot : 0.09s CPU 0.09s WALL ( 49 calls)
forces : 0.04s CPU 0.04s 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 : 0.16s CPU 0.16s WALL ( 196 calls)
sum_band : 0.04s CPU 0.05s WALL ( 196 calls)
v_of_rho : 0.08s CPU 0.09s WALL ( 197 calls)
mix_rho : 0.01s CPU 0.01s WALL ( 196 calls)
Called by c_bands:
init_us_2 : 0.02s CPU 0.01s WALL ( 393 calls)
cegterg : 0.15s CPU 0.14s WALL ( 196 calls)
Called by sum_band:
Called by *egterg:
h_psi : 0.11s CPU 0.11s WALL ( 523 calls)
g_psi : 0.00s CPU 0.00s WALL ( 326 calls)
cdiaghg : 0.02s CPU 0.02s WALL ( 424 calls)
Called by h_psi:
add_vuspsi : 0.00s CPU 0.00s WALL ( 523 calls)
General routines
calbec : 0.01s CPU 0.01s WALL ( 723 calls)
fft : 0.03s CPU 0.04s WALL ( 985 calls)
fftw : 0.09s CPU 0.10s WALL ( 4484 calls)
davcio : 0.00s CPU 0.00s WALL ( 50 calls)
PWSCF : 1.32s CPU 1.61s WALL
This run was terminated on: 12:10:41 8Jan2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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