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Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:11:13
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-wfc_extrap2.in
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 121 121 31 869 869 113
bravais-lattice index = 2
lattice parameter (alat) = 10.1800 a.u.
unit-cell volume = 263.7445 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 8.0000 Ry
charge density cutoff = 32.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
nstep = 50
celldm(1)= 10.180000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Si read from file:
/home/giannozz/trunk/espresso/test-suite/..//pseudo/Si.pz-vbc.UPF
MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 431 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Si 4.00 28.08600 Si( 1.00)
No symmetry found
Cartesian axes
site n. atom positions (alat units)
1 Si tau( 1) = ( -0.1230000 -0.1230000 -0.1230000 )
2 Si tau( 2) = ( 0.1230000 0.1230000 0.1230000 )
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 0.74 MB
Initial potential from superposition of free atoms
starting charge 7.99901, renormalised to 8.00000
Starting wfc are 8 randomized atomic wfcs
total cpu time spent up to now is 0.0 secs
per-process dynamical memory: 0.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
total cpu time spent up to now is 0.0 secs
total energy = -14.43210225 Ry
Harris-Foulkes estimate = -14.55434296 Ry
estimated scf accuracy < 0.32483609 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.06E-03, avg # of iterations = 1.0
total cpu time spent up to now is 0.0 secs
total energy = -14.44687979 Ry
Harris-Foulkes estimate = -14.44915621 Ry
estimated scf accuracy < 0.01104147 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.38E-04, avg # of iterations = 2.0
total cpu time spent up to now is 0.0 secs
total energy = -14.44790249 Ry
Harris-Foulkes estimate = -14.44786986 Ry
estimated scf accuracy < 0.00019990 Ry
iteration # 4 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.50E-06, avg # of iterations = 2.0
total cpu time spent up to now is 0.0 secs
total energy = -14.44793341 Ry
Harris-Foulkes estimate = -14.44793322 Ry
estimated scf accuracy < 0.00000435 Ry
iteration # 5 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.43E-08, avg # of iterations = 4.0
total cpu time spent up to now is 0.0 secs
total energy = -14.44793716 Ry
Harris-Foulkes estimate = -14.44793752 Ry
estimated scf accuracy < 0.00000145 Ry
iteration # 6 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.81E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.0 secs
total energy = -14.44793726 Ry
Harris-Foulkes estimate = -14.44793727 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 7 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.91E-09, avg # of iterations = 4.0
total cpu time spent up to now is 0.0 secs
total energy = -14.44793732 Ry
Harris-Foulkes estimate = -14.44793736 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 8 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.69E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.1 secs
total energy = -14.44793732 Ry
Harris-Foulkes estimate = -14.44793733 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 9 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.98E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.1 secs
total energy = -14.44793732 Ry
Harris-Foulkes estimate = -14.44793737 Ry
estimated scf accuracy < 0.00000017 Ry
iteration # 10 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.98E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7639 7.1610 7.5134 7.5134
highest occupied level (ev): 7.5134
! total energy = -14.44793733 Ry
Harris-Foulkes estimate = -14.44793734 Ry
estimated scf accuracy < 7.9E-09 Ry
convergence has been achieved in 10 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02329815 -0.02329818 -0.02329844
atom 2 type 1 force = 0.02329815 0.02329818 0.02329844
Total force = 0.057069 Total SCF correction = 0.000004
Molecular Dynamics Calculation
mass Si = 28.09
Time step = 20.00 a.u., 0.9676 femto-seconds
Entering Dynamics: iteration = 1
time = 0.0010 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123017881 -0.123017881 -0.123017881
Si 0.123017881 0.123017881 0.123017881
kinetic energy (Ekin) = 0.00000000 Ry
temperature = 0.00000000 K
Ekin + Etot (const) = -14.44793733 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 0.1 secs
per-process dynamical memory: 0.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.61E-10, avg # of iterations = 4.0
total cpu time spent up to now is 0.1 secs
total energy = -14.44796266 Ry
Harris-Foulkes estimate = -14.44796267 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.60E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.1 secs
total energy = -14.44796266 Ry
Harris-Foulkes estimate = -14.44796267 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.51E-10, avg # of iterations = 3.0
total cpu time spent up to now is 0.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7639 7.1631 7.5123 7.5123
highest occupied level (ev): 7.5123
! total energy = -14.44796266 Ry
Harris-Foulkes estimate = -14.44796266 Ry
estimated scf accuracy < 6.4E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02308264 -0.02308255 -0.02308267
atom 2 type 1 force = 0.02308264 0.02308255 0.02308267
Total force = 0.056541 Total SCF correction = 0.000005
Entering Dynamics: iteration = 2
time = 0.0019 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123071192 -0.123071192 -0.123071192
Si 0.123071192 0.123071192 0.123071192
kinetic energy (Ekin) = 0.00002521 Ry
temperature = 2.65359889 K
Ekin + Etot (const) = -14.44793745 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
first order wave-functions extrapolation
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 = 1.17E-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 = 1.02E-09, 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 (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02244079 -0.02244031 -0.02244020
atom 2 type 1 force = 0.02244079 0.02244031 0.02244020
Total force = 0.054968 Total SCF correction = 0.000018
Entering Dynamics: iteration = 3
time = 0.0029 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123158948 -0.123158947 -0.123158948
Si 0.123158948 0.123158947 0.123158948
kinetic energy (Ekin) = 0.00009899 Ry
temperature = 10.41898756 K
Ekin + Etot (const) = -14.44793781 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
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 = 2.59E-09, avg # of iterations = 1.0
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 = 2.63E-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 = 2.09E-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 < 4.9E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02139499 -0.02139630 -0.02139624
atom 2 type 1 force = 0.02139499 0.02139630 0.02139624
Total force = 0.052409 Total SCF correction = 0.000004
Entering Dynamics: iteration = 4
time = 0.0039 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123279545 -0.123279545 -0.123279546
Si 0.123279545 0.123279545 0.123279546
kinetic energy (Ekin) = 0.00021593 Ry
temperature = 22.72868605 K
Ekin + Etot (const) = -14.44793836 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
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 = 4.85E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.2 secs
total energy = -14.44830657 Ry
Harris-Foulkes estimate = -14.44830655 Ry
estimated scf accuracy < 0.00000040 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.96E-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 = 3.86E-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 < 6.2E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01995791 -0.01995791 -0.01995792
atom 2 type 1 force = 0.01995791 0.01995791 0.01995792
Total force = 0.048887 Total SCF correction = 0.000007
Entering Dynamics: iteration = 5
time = 0.0048 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123430776 -0.123430777 -0.123430778
Si 0.123430776 0.123430777 0.123430778
kinetic energy (Ekin) = 0.00036754 Ry
temperature = 38.68698010 K
Ekin + Etot (const) = -14.44793907 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
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 = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.63E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.3 secs
total energy = -14.44848264 Ry
Harris-Foulkes estimate = -14.44848261 Ry
estimated scf accuracy < 0.00000062 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.79E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.3 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 = 6.05E-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):
-4.7629 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 < 9.9E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01816304 -0.01816307 -0.01816306
atom 2 type 1 force = 0.01816304 0.01816307 0.01816306
Total force = 0.044490 Total SCF correction = 0.000009
Entering Dynamics: iteration = 6
time = 0.0058 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123609886 -0.123609889 -0.123609890
Si 0.123609886 0.123609889 0.123609890
kinetic energy (Ekin) = 0.00054281 Ry
temperature = 57.13498562 K
Ekin + Etot (const) = -14.44793990 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
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 = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.07E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.3 secs
total energy = -14.44866979 Ry
Harris-Foulkes estimate = -14.44866974 Ry
estimated scf accuracy < 0.00000088 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.09E-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 = 8.47E-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 < 1.4E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01604755 -0.01604755 -0.01604753
atom 2 type 1 force = 0.01604755 0.01604755 0.01604753
Total force = 0.039308 Total SCF correction = 0.000011
Entering Dynamics: iteration = 7
time = 0.0068 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123813628 -0.123813632 -0.123813633
Si 0.123813628 0.123813632 0.123813633
kinetic energy (Ekin) = 0.00072909 Ry
temperature = 76.74306239 K
Ekin + Etot (const) = -14.44794078 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
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 = 1.44E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.4 secs
total energy = -14.44885461 Ry
Harris-Foulkes estimate = -14.44885457 Ry
estimated scf accuracy < 0.00000115 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.44E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.4 secs
total energy = -14.44885473 Ry
Harris-Foulkes estimate = -14.44885469 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 0.4 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 < 2.4E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01365477 -0.01365473 -0.01365472
atom 2 type 1 force = 0.01365477 0.01365473 0.01365472
Total force = 0.033447 Total SCF correction = 0.000011
Entering Dynamics: iteration = 8
time = 0.0077 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.124038330 -0.124038335 -0.124038336
Si 0.124038330 0.124038335 0.124038336
kinetic energy (Ekin) = 0.00091308 Ry
temperature = 96.10888253 K
Ekin + Etot (const) = -14.44794166 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
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 = 1.75E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.4 secs
total energy = -14.44902404 Ry
Harris-Foulkes estimate = -14.44902400 Ry
estimated scf accuracy < 0.00000140 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.75E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.4 secs
total energy = -14.44902419 Ry
Harris-Foulkes estimate = -14.44902414 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.38E-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):
-4.7618 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 < 3.0E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01103177 -0.01103172 -0.01103170
atom 2 type 1 force = 0.01103177 0.01103172 0.01103170
Total force = 0.027022 Total SCF correction = 0.000013
Entering Dynamics: iteration = 9
time = 0.0087 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.124279964 -0.124279970 -0.124279972
Si 0.124279964 0.124279970 0.124279972
kinetic energy (Ekin) = 0.00108173 Ry
temperature = 113.86065119 K
Ekin + Etot (const) = -14.44794247 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
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 = 2.03E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.5 secs
total energy = -14.44916621 Ry
Harris-Foulkes estimate = -14.44916618 Ry
estimated scf accuracy < 0.00000163 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.03E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.5 secs
total energy = -14.44916639 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 = 1.60E-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):
-4.7616 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 < 3.5E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00822980 -0.00822974 -0.00822973
atom 2 type 1 force = 0.00822980 0.00822974 0.00822973
Total force = 0.020159 Total SCF correction = 0.000014
Entering Dynamics: iteration = 10
time = 0.0097 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.124534231 -0.124534238 -0.124534239
Si 0.124534231 0.124534238 0.124534239
kinetic energy (Ekin) = 0.00122324 Ry
temperature = 128.75558076 K
Ekin + Etot (const) = -14.44794316 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
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 = 2.25E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.5 secs
total energy = -14.44927134 Ry
Harris-Foulkes estimate = -14.44927131 Ry
estimated scf accuracy < 0.00000180 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.26E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.5 secs
total energy = -14.44927154 Ry
Harris-Foulkes estimate = -14.44927147 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.76E-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):
-4.7614 7.3402 7.4223 7.4223
highest occupied level (ev): 7.4223
! total energy = -14.44927154 Ry
Harris-Foulkes estimate = -14.44927154 Ry
estimated scf accuracy < 3.9E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00530197 -0.00530189 -0.00530188
atom 2 type 1 force = 0.00530197 0.00530189 0.00530188
Total force = 0.012987 Total SCF correction = 0.000015
Entering Dynamics: iteration = 11
time = 0.0106 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.124796636 -0.124796644 -0.124796645
Si 0.124796636 0.124796644 0.124796645
kinetic energy (Ekin) = 0.00132785 Ry
temperature = 139.76701949 K
Ekin + Etot (const) = -14.44794369 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
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 = 2.40E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.6 secs
total energy = -14.44933234 Ry
Harris-Foulkes estimate = -14.44933231 Ry
estimated scf accuracy < 0.00000193 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.41E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.6 secs
total energy = -14.44933255 Ry
Harris-Foulkes estimate = -14.44933248 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.87E-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):
-4.7613 7.3711 7.4068 7.4068
highest occupied level (ev): 7.4068
! total energy = -14.44933256 Ry
Harris-Foulkes estimate = -14.44933255 Ry
estimated scf accuracy < 4.3E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00230225 -0.00230217 -0.00230215
atom 2 type 1 force = 0.00230225 0.00230217 0.00230215
Total force = 0.005639 Total SCF correction = 0.000015
Entering Dynamics: iteration = 12
time = 0.0116 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.125062575 -0.125062584 -0.125062585
Si 0.125062575 0.125062584 0.125062585
kinetic energy (Ekin) = 0.00138852 Ry
temperature = 146.15313673 K
Ekin + Etot (const) = -14.44794404 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
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 = 2.48E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.6 secs
total energy = -14.44934529 Ry
Harris-Foulkes estimate = -14.44934527 Ry
estimated scf accuracy < 0.00000199 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.48E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.6 secs
total energy = -14.44934552 Ry
Harris-Foulkes estimate = -14.44934544 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.92E-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):
-4.7612 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 < 4.5E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00071558 0.00071572 0.00071574
atom 2 type 1 force = -0.00071558 -0.00071572 -0.00071574
Total force = 0.001753 Total SCF correction = 0.000016
Entering Dynamics: iteration = 13
time = 0.0126 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.125327416 -0.125327425 -0.125327426
Si 0.125327416 0.125327425 0.125327426
kinetic energy (Ekin) = 0.00140135 Ry
temperature = 147.50351673 K
Ekin + Etot (const) = -14.44794417 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
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 = 2.46E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.7 secs
total energy = -14.44930967 Ry
Harris-Foulkes estimate = -14.44930965 Ry
estimated scf accuracy < 0.00000197 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.47E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.7 secs
total energy = -14.44930989 Ry
Harris-Foulkes estimate = -14.44930982 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.90E-09, 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):
-4.7613 7.3756 7.3756 7.4335
highest occupied level (ev): 7.4335
! total energy = -14.44930990 Ry
Harris-Foulkes estimate = -14.44930989 Ry
estimated scf accuracy < 4.5E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00369895 0.00369906 0.00369907
atom 2 type 1 force = -0.00369895 -0.00369906 -0.00369907
Total force = 0.009061 Total SCF correction = 0.000016
Entering Dynamics: iteration = 14
time = 0.0135 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.125586579 -0.125586588 -0.125586589
Si 0.125586579 0.125586588 0.125586589
kinetic energy (Ekin) = 0.00136580 Ry
temperature = 143.76128843 K
Ekin + Etot (const) = -14.44794410 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
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 = 2.36E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.7 secs
total energy = -14.44922826 Ry
Harris-Foulkes estimate = -14.44922825 Ry
estimated scf accuracy < 0.00000189 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.37E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.7 secs
total energy = -14.44922848 Ry
Harris-Foulkes estimate = -14.44922841 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.81E-09, 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):
-4.7615 7.3604 7.3604 7.4641
highest occupied level (ev): 7.4641
! total energy = -14.44922848 Ry
Harris-Foulkes estimate = -14.44922848 Ry
estimated scf accuracy < 4.4E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00659746 0.00659757 0.00659758
atom 2 type 1 force = -0.00659746 -0.00659757 -0.00659758
Total force = 0.016161 Total SCF correction = 0.000016
Entering Dynamics: iteration = 15
time = 0.0145 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.125835615 -0.125835624 -0.125835625
Si 0.125835615 0.125835624 0.125835625
kinetic energy (Ekin) = 0.00128465 Ry
temperature = 135.22001850 K
Ekin + Etot (const) = -14.44794383 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
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 = 2.19E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.8 secs
total energy = -14.44910696 Ry
Harris-Foulkes estimate = -14.44910696 Ry
estimated scf accuracy < 0.00000175 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.19E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.8 secs
total energy = -14.44910716 Ry
Harris-Foulkes estimate = -14.44910710 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.67E-09, 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):
-4.7617 7.3458 7.3458 7.4936
highest occupied level (ev): 7.4936
! total energy = -14.44910716 Ry
Harris-Foulkes estimate = -14.44910716 Ry
estimated scf accuracy < 4.1E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00936347 0.00936358 0.00936359
atom 2 type 1 force = -0.00936347 -0.00936358 -0.00936359
Total force = 0.022936 Total SCF correction = 0.000015
Entering Dynamics: iteration = 16
time = 0.0155 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126070279 -0.126070288 -0.126070289
Si 0.126070279 0.126070288 0.126070289
kinetic energy (Ekin) = 0.00116377 Ry
temperature = 122.49685815 K
Ekin + Etot (const) = -14.44794339 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
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 = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.95E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.8 secs
total energy = -14.44895429 Ry
Harris-Foulkes estimate = -14.44895429 Ry
estimated scf accuracy < 0.00000156 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.95E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.8 secs
total energy = -14.44895447 Ry
Harris-Foulkes estimate = -14.44895441 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.48E-09, 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):
-4.7620 7.3321 7.3321 7.5213
highest occupied level (ev): 7.5213
! total energy = -14.44895447 Ry
Harris-Foulkes estimate = -14.44895447 Ry
estimated scf accuracy < 3.7E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01195282 0.01195293 0.01195294
atom 2 type 1 force = -0.01195282 -0.01195293 -0.01195294
Total force = 0.029278 Total SCF correction = 0.000014
Entering Dynamics: iteration = 17
time = 0.0164 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126286595 -0.126286605 -0.126286606
Si 0.126286595 0.126286605 0.126286606
kinetic energy (Ekin) = 0.00101165 Ry
temperature = 106.48495479 K
Ekin + Etot (const) = -14.44794281 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
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 = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.66E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.8 secs
total energy = -14.44878077 Ry
Harris-Foulkes estimate = -14.44878078 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 0.9 secs
total energy = -14.44878093 Ry
Harris-Foulkes estimate = -14.44878088 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.25E-09, 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):
-4.7623 7.3195 7.3195 7.5470
highest occupied level (ev): 7.5470
! total energy = -14.44878093 Ry
Harris-Foulkes estimate = -14.44878093 Ry
estimated scf accuracy < 3.2E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01432524 0.01432534 0.01432535
atom 2 type 1 force = -0.01432524 -0.01432534 -0.01432535
Total force = 0.035090 Total SCF correction = 0.000013
Entering Dynamics: iteration = 18
time = 0.0174 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126480924 -0.126480933 -0.126480934
Si 0.126480924 0.126480933 0.126480934
kinetic energy (Ekin) = 0.00083878 Ry
temperature = 88.28881635 K
Ekin + Etot (const) = -14.44794215 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
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 = 1.34E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.9 secs
total energy = -14.44859824 Ry
Harris-Foulkes estimate = -14.44859825 Ry
estimated scf accuracy < 0.00000107 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.34E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.9 secs
total energy = -14.44859837 Ry
Harris-Foulkes estimate = -14.44859833 Ry
estimated scf accuracy < 0.00000008 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.01E-09, 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):
-4.7626 7.3082 7.3082 7.5700
highest occupied level (ev): 7.5700
! total energy = -14.44859837 Ry
Harris-Foulkes estimate = -14.44859837 Ry
estimated scf accuracy < 2.6E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01644470 0.01644480 0.01644481
atom 2 type 1 force = -0.01644470 -0.01644480 -0.01644481
Total force = 0.040281 Total SCF correction = 0.000012
Entering Dynamics: iteration = 19
time = 0.0184 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126650011 -0.126650019 -0.126650020
Si 0.126650011 0.126650019 0.126650020
kinetic energy (Ekin) = 0.00065693 Ry
temperature = 69.14766530 K
Ekin + Etot (const) = -14.44794144 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
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 = 1.02E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.9 secs
total energy = -14.44841900 Ry
Harris-Foulkes estimate = -14.44841901 Ry
estimated scf accuracy < 0.00000082 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.02E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.9 secs
total energy = -14.44841910 Ry
Harris-Foulkes estimate = -14.44841907 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.63E-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):
-4.7630 7.2984 7.2984 7.5901
highest occupied level (ev): 7.5901
! total energy = -14.44841910 Ry
Harris-Foulkes estimate = -14.44841910 Ry
estimated scf accuracy < 2.0E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01827991 0.01828001 0.01828001
atom 2 type 1 force = -0.01827991 -0.01828001 -0.01828001
Total force = 0.044777 Total SCF correction = 0.000011
Entering Dynamics: iteration = 20
time = 0.0194 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126791039 -0.126791047 -0.126791047
Si 0.126791039 0.126791047 0.126791047
kinetic energy (Ekin) = 0.00047837 Ry
temperature = 50.35189056 K
Ekin + Etot (const) = -14.44794073 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
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 = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.83E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.0 secs
total energy = -14.44825504 Ry
Harris-Foulkes estimate = -14.44825504 Ry
estimated scf accuracy < 0.00000056 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.98E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.0 secs
total energy = -14.44825510 Ry
Harris-Foulkes estimate = -14.44825508 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.08E-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):
-4.7633 7.2902 7.2902 7.6069
highest occupied level (ev): 7.6069
! total energy = -14.44825510 Ry
Harris-Foulkes estimate = -14.44825510 Ry
estimated scf accuracy < 1.1E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01980430 0.01980439 0.01980439
atom 2 type 1 force = -0.01980430 -0.01980439 -0.01980439
Total force = 0.048511 Total SCF correction = 0.000009
Entering Dynamics: iteration = 21
time = 0.0203 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126901669 -0.126901676 -0.126901676
Si 0.126901669 0.126901676 0.126901676
kinetic energy (Ekin) = 0.00031502 Ry
temperature = 33.15813850 K
Ekin + Etot (const) = -14.44794009 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
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 = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 4.21E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.0 secs
total energy = -14.44811724 Ry
Harris-Foulkes estimate = -14.44811724 Ry
estimated scf accuracy < 0.00000034 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.30E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.0 secs
total energy = -14.44811728 Ry
Harris-Foulkes estimate = -14.44811726 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.12E-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):
-4.7635 7.2838 7.2838 7.6200
highest occupied level (ev): 7.6200
! total energy = -14.44811728 Ry
Harris-Foulkes estimate = -14.44811728 Ry
estimated scf accuracy < 6.9E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02099579 0.02099588 0.02099588
atom 2 type 1 force = -0.02099579 -0.02099588 -0.02099588
Total force = 0.051429 Total SCF correction = 0.000007
Entering Dynamics: iteration = 22
time = 0.0213 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126980071 -0.126980077 -0.126980077
Si 0.126980071 0.126980077 0.126980077
kinetic energy (Ekin) = 0.00017774 Ry
temperature = 18.70845754 K
Ekin + Etot (const) = -14.44793954 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
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 = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.11E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.1 secs
total energy = -14.44801471 Ry
Harris-Foulkes estimate = -14.44801471 Ry
estimated scf accuracy < 0.00000017 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.16E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.1 secs
total energy = -14.44801473 Ry
Harris-Foulkes estimate = -14.44801472 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.57E-10, 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):
-4.7637 7.2793 7.2793 7.6293
highest occupied level (ev): 7.6293
! total energy = -14.44801473 Ry
Harris-Foulkes estimate = -14.44801473 Ry
estimated scf accuracy < 3.5E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02183782 0.02183789 0.02183789
atom 2 type 1 force = -0.02183782 -0.02183789 -0.02183789
Total force = 0.053492 Total SCF correction = 0.000005
Entering Dynamics: iteration = 23
time = 0.0223 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.127024953 -0.127024959 -0.127024958
Si 0.127024953 0.127024959 0.127024958
kinetic energy (Ekin) = 0.00007560 Ry
temperature = 7.95761082 K
Ekin + Etot (const) = -14.44793913 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
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 = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.92E-10, avg # of iterations = 1.0
total cpu time spent up to now is 1.1 secs
total energy = -14.44795420 Ry
Harris-Foulkes estimate = -14.44795420 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.08E-10, avg # of iterations = 2.0
total cpu time spent up to now is 1.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7638 7.2767 7.2767 7.6347
highest occupied level (ev): 7.6347
! total energy = -14.44795421 Ry
Harris-Foulkes estimate = -14.44795421 Ry
estimated scf accuracy < 4.1E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02232178 0.02232185 0.02232184
atom 2 type 1 force = -0.02232178 -0.02232185 -0.02232184
Total force = 0.054677 Total SCF correction = 0.000008
Entering Dynamics: iteration = 24
time = 0.0232 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.127035573 -0.127035577 -0.127035577
Si 0.127035573 0.127035577 0.127035577
kinetic energy (Ekin) = 0.00001532 Ry
temperature = 1.61277100 K
Ekin + Etot (const) = -14.44793889 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
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 = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.66E-11, 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):
-4.7638 7.2761 7.2761 7.6358
highest occupied level (ev): 7.6358
! total energy = -14.44793970 Ry
Harris-Foulkes estimate = -14.44793970 Ry
estimated scf accuracy < 3.0E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02243226 0.02243231 0.02243230
atom 2 type 1 force = -0.02243226 -0.02243231 -0.02243230
Total force = 0.054948 Total SCF correction = 0.000016
Entering Dynamics: iteration = 25
time = 0.0242 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.127011761 -0.127011764 -0.127011763
Si 0.127011761 0.127011764 0.127011763
kinetic energy (Ekin) = 0.00000087 Ry
temperature = 0.09114515 K
Ekin + Etot (const) = -14.44793883 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
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 = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.22E-10, avg # of iterations = 1.0
total cpu time spent up to now is 1.2 secs
total energy = -14.44797213 Ry
Harris-Foulkes estimate = -14.44797214 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.27E-10, avg # of iterations = 2.0
total cpu time spent up to now is 1.2 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 = -14.44797214 Ry
Harris-Foulkes estimate = -14.44797214 Ry
estimated scf accuracy < 1.1E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02217351 0.02217355 0.02217354
atom 2 type 1 force = -0.02217351 -0.02217355 -0.02217354
Total force = 0.054314 Total SCF correction = 0.000004
Entering Dynamics: iteration = 26
time = 0.0252 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126953914 -0.126953915 -0.126953914
Si 0.126953914 0.126953915 0.126953914
kinetic energy (Ekin) = 0.00003317 Ry
temperature = 3.49146425 K
Ekin + Etot (const) = -14.44793897 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
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 = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.15E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.3 secs
total energy = -14.44804938 Ry
Harris-Foulkes estimate = -14.44804938 Ry
estimated scf accuracy < 0.00000009 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.18E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7636 7.2808 7.2808 7.6261
highest occupied level (ev): 7.6261
! total energy = -14.44804939 Ry
Harris-Foulkes estimate = -14.44804939 Ry
estimated scf accuracy < 7.0E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02154878 0.02154880 0.02154879
atom 2 type 1 force = -0.02154878 -0.02154880 -0.02154879
Total force = 0.052784 Total SCF correction = 0.000012
Entering Dynamics: iteration = 27
time = 0.0261 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126862990 -0.126862990 -0.126862989
Si 0.126862990 0.126862990 0.126862989
kinetic energy (Ekin) = 0.00011009 Ry
temperature = 11.58830087 K
Ekin + Etot (const) = -14.44793930 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
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 = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.83E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.3 secs
total energy = -14.44816636 Ry
Harris-Foulkes estimate = -14.44816636 Ry
estimated scf accuracy < 0.00000023 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.90E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.3 secs
total energy = -14.44816639 Ry
Harris-Foulkes estimate = -14.44816638 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.11E-10, 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):
-4.7634 7.2861 7.2861 7.6153
highest occupied level (ev): 7.6153
! total energy = -14.44816639 Ry
Harris-Foulkes estimate = -14.44816639 Ry
estimated scf accuracy < 4.6E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02057376 0.02057376 0.02057375
atom 2 type 1 force = -0.02057376 -0.02057376 -0.02057375
Total force = 0.050395 Total SCF correction = 0.000006
Entering Dynamics: iteration = 28
time = 0.0271 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126740487 -0.126740486 -0.126740485
Si 0.126740487 0.126740486 0.126740485
kinetic energy (Ekin) = 0.00022658 Ry
temperature = 23.84940630 K
Ekin + Etot (const) = -14.44793981 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
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 = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.17E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.3 secs
total energy = -14.44831536 Ry
Harris-Foulkes estimate = -14.44831536 Ry
estimated scf accuracy < 0.00000042 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.28E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.4 secs
total energy = -14.44831540 Ry
Harris-Foulkes estimate = -14.44831539 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.83E-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):
-4.7631 7.2932 7.2932 7.6007
highest occupied level (ev): 7.6007
! total energy = -14.44831541 Ry
Harris-Foulkes estimate = -14.44831541 Ry
estimated scf accuracy < 8.5E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01925101 0.01925100 0.01925099
atom 2 type 1 force = -0.01925101 -0.01925100 -0.01925099
Total force = 0.047155 Total SCF correction = 0.000008
Entering Dynamics: iteration = 29
time = 0.0281 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126588435 -0.126588432 -0.126588431
Si 0.126588435 0.126588432 0.126588431
kinetic energy (Ekin) = 0.00037496 Ry
temperature = 39.46740121 K
Ekin + Etot (const) = -14.44794045 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
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 = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.95E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.4 secs
total energy = -14.44848652 Ry
Harris-Foulkes estimate = -14.44848652 Ry
estimated scf accuracy < 0.00000065 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.12E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.4 secs
total energy = -14.44848659 Ry
Harris-Foulkes estimate = -14.44848656 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.91E-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):
-4.7628 7.3020 7.3020 7.5827
highest occupied level (ev): 7.5827
! total energy = -14.44848659 Ry
Harris-Foulkes estimate = -14.44848659 Ry
estimated scf accuracy < 1.3E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01760361 0.01760358 0.01760357
atom 2 type 1 force = -0.01760361 -0.01760358 -0.01760357
Total force = 0.043120 Total SCF correction = 0.000010
Entering Dynamics: iteration = 30
time = 0.0290 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126409362 -0.126409358 -0.126409357
Si 0.126409362 0.126409358 0.126409357
kinetic energy (Ekin) = 0.00054539 Ry
temperature = 57.40658979 K
Ekin + Etot (const) = -14.44794120 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
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 = 1.14E-08, avg # of iterations = 1.0
total cpu time spent up to now is 1.4 secs
total energy = -14.44866843 Ry
Harris-Foulkes estimate = -14.44866844 Ry
estimated scf accuracy < 0.00000092 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.14E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.4 secs
total energy = -14.44866853 Ry
Harris-Foulkes estimate = -14.44866850 Ry
estimated scf accuracy < 0.00000007 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.57E-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):
-4.7625 7.3124 7.3124 7.5614
highest occupied level (ev): 7.5614
! total energy = -14.44866854 Ry
Harris-Foulkes estimate = -14.44866853 Ry
estimated scf accuracy < 2.3E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01565539 0.01565535 0.01565533
atom 2 type 1 force = -0.01565539 -0.01565535 -0.01565533
Total force = 0.038348 Total SCF correction = 0.000011
Entering Dynamics: iteration = 31
time = 0.0300 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126206259 -0.126206254 -0.126206253
Si 0.126206259 0.126206254 0.126206253
kinetic energy (Ekin) = 0.00072652 Ry
temperature = 76.47209727 K
Ekin + Etot (const) = -14.44794202 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
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 = 1.47E-08, avg # of iterations = 1.0
total cpu time spent up to now is 1.5 secs
total energy = -14.44884891 Ry
Harris-Foulkes estimate = -14.44884892 Ry
estimated scf accuracy < 0.00000118 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.47E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.5 secs
total energy = -14.44884904 Ry
Harris-Foulkes estimate = -14.44884900 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 1.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7621 7.3243 7.3243 7.5373
highest occupied level (ev): 7.5373
! total energy = -14.44884905 Ry
Harris-Foulkes estimate = -14.44884905 Ry
estimated scf accuracy < 2.9E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01343452 0.01343446 0.01343445
atom 2 type 1 force = -0.01343452 -0.01343446 -0.01343445
Total force = 0.032908 Total SCF correction = 0.000013
Entering Dynamics: iteration = 32
time = 0.0310 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.125982534 -0.125982529 -0.125982528
Si 0.125982534 0.125982529 0.125982528
kinetic energy (Ekin) = 0.00090620 Ry
temperature = 95.38499590 K
Ekin + Etot (const) = -14.44794285 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
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 = 1.78E-08, avg # of iterations = 1.0
total cpu time spent up to now is 1.5 secs
total energy = -14.44901575 Ry
Harris-Foulkes estimate = -14.44901576 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 1.5 secs
total energy = -14.44901591 Ry
Harris-Foulkes estimate = -14.44901586 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.34E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.5 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 = -14.44901592 Ry
Harris-Foulkes estimate = -14.44901591 Ry
estimated scf accuracy < 3.4E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01097432 0.01097425 0.01097424
atom 2 type 1 force = -0.01097432 -0.01097425 -0.01097424
Total force = 0.026881 Total SCF correction = 0.000014
Entering Dynamics: iteration = 33
time = 0.0319 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.125741965 -0.125741959 -0.125741957
Si 0.125741965 0.125741959 0.125741957
kinetic energy (Ekin) = 0.00107227 Ry
temperature = 112.86527401 K
Ekin + Etot (const) = -14.44794364 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
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 = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.05E-08, avg # of iterations = 1.0
total cpu time spent up to now is 1.6 secs
total energy = -14.44915753 Ry
Harris-Foulkes estimate = -14.44915754 Ry
estimated scf accuracy < 0.00000164 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.05E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.6 secs
total energy = -14.44915772 Ry
Harris-Foulkes estimate = -14.44915766 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.56E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7616 7.3514 7.3514 7.4823
highest occupied level (ev): 7.4823
! total energy = -14.44915773 Ry
Harris-Foulkes estimate = -14.44915772 Ry
estimated scf accuracy < 3.9E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00831260 0.00831252 0.00831251
atom 2 type 1 force = -0.00831260 -0.00831252 -0.00831251
Total force = 0.020361 Total SCF correction = 0.000015
Entering Dynamics: iteration = 34
time = 0.0329 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.125488637 -0.125488629 -0.125488628
Si 0.125488637 0.125488629 0.125488628
kinetic energy (Ekin) = 0.00121337 Ry
temperature = 127.71706222 K
Ekin + Etot (const) = -14.44794436 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
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 = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.27E-08, avg # of iterations = 1.0
total cpu time spent up to now is 1.6 secs
total energy = -14.44926443 Ry
Harris-Foulkes estimate = -14.44926443 Ry
estimated scf accuracy < 0.00000181 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.27E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.6 secs
total energy = -14.44926464 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 = 1.73E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7614 7.3662 7.3662 7.4524
highest occupied level (ev): 7.4524
! total energy = -14.44926464 Ry
Harris-Foulkes estimate = -14.44926464 Ry
estimated scf accuracy < 4.3E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00549112 0.00549103 0.00549102
atom 2 type 1 force = -0.00549112 -0.00549103 -0.00549102
Total force = 0.013450 Total SCF correction = 0.000015
Entering Dynamics: iteration = 35
time = 0.0339 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.125226880 -0.125226872 -0.125226870
Si 0.125226880 0.125226872 0.125226870
kinetic energy (Ekin) = 0.00131971 Ry
temperature = 138.90995549 K
Ekin + Etot (const) = -14.44794494 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 1.7 secs
per-process dynamical memory: 0.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.41E-08, avg # of iterations = 1.0
total cpu time spent up to now is 1.7 secs
total energy = -14.44932888 Ry
Harris-Foulkes estimate = -14.44932887 Ry
estimated scf accuracy < 0.00000193 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.42E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.7 secs
total energy = -14.44932910 Ry
Harris-Foulkes estimate = -14.44932903 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 1.7 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 < 4.5E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00255543 0.00255534 0.00255532
atom 2 type 1 force = -0.00255543 -0.00255534 -0.00255532
Total force = 0.006259 Total SCF correction = 0.000016
Entering Dynamics: iteration = 36
time = 0.0348 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.124961200 -0.124961192 -0.124961190
Si 0.124961200 0.124961192 0.124961190
kinetic energy (Ekin) = 0.00138375 Ry
temperature = 145.65141171 K
Ekin + Etot (const) = -14.44794535 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 1.7 secs
per-process dynamical memory: 0.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.49E-08, avg # of iterations = 1.0
total cpu time spent up to now is 1.7 secs
total energy = -14.44934613 Ry
Harris-Foulkes estimate = -14.44934611 Ry
estimated scf accuracy < 0.00000199 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.48E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.7 secs
total energy = -14.44934635 Ry
Harris-Foulkes estimate = -14.44934628 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.91E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7612 7.3903 7.3972 7.3972
highest occupied level (ev): 7.3972
! total energy = -14.44934636 Ry
Harris-Foulkes estimate = -14.44934636 Ry
estimated scf accuracy < 4.6E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00044573 -0.00044589 -0.00044591
atom 2 type 1 force = 0.00044573 0.00044589 0.00044591
Total force = 0.001092 Total SCF correction = 0.000016
Entering Dynamics: iteration = 37
time = 0.0358 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.124696205 -0.124696196 -0.124696195
Si 0.124696205 0.124696196 0.124696195
kinetic energy (Ekin) = 0.00140080 Ry
temperature = 147.44523663 K
Ekin + Etot (const) = -14.44794556 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 1.8 secs
per-process dynamical memory: 0.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.46E-08, avg # of iterations = 1.0
total cpu time spent up to now is 1.8 secs
total energy = -14.44931465 Ry
Harris-Foulkes estimate = -14.44931463 Ry
estimated scf accuracy < 0.00000197 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.46E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.8 secs
total energy = -14.44931487 Ry
Harris-Foulkes estimate = -14.44931480 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.91E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7613 7.3591 7.4128 7.4128
highest occupied level (ev): 7.4128
! total energy = -14.44931488 Ry
Harris-Foulkes estimate = -14.44931488 Ry
estimated scf accuracy < 4.4E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00346099 -0.00346110 -0.00346111
atom 2 type 1 force = 0.00346099 0.00346110 0.00346111
Total force = 0.008478 Total SCF correction = 0.000016
Entering Dynamics: iteration = 38
time = 0.0368 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.124436522 -0.124436513 -0.124436512
Si 0.124436522 0.124436513 0.124436512
kinetic energy (Ekin) = 0.00136932 Ry
temperature = 144.13166244 K
Ekin + Etot (const) = -14.44794556 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 1.8 secs
per-process dynamical memory: 0.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.36E-08, avg # of iterations = 1.0
total cpu time spent up to now is 1.8 secs
total energy = -14.44923630 Ry
Harris-Foulkes estimate = -14.44923627 Ry
estimated scf accuracy < 0.00000189 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.36E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.8 secs
total energy = -14.44923651 Ry
Harris-Foulkes estimate = -14.44923644 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.84E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7614 7.3286 7.4281 7.4281
highest occupied level (ev): 7.4281
! total energy = -14.44923651 Ry
Harris-Foulkes estimate = -14.44923651 Ry
estimated scf accuracy < 4.2E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00643733 -0.00643743 -0.00643744
atom 2 type 1 force = 0.00643733 0.00643743 0.00643744
Total force = 0.015768 Total SCF correction = 0.000015
Entering Dynamics: iteration = 39
time = 0.0377 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.124186720 -0.124186711 -0.124186710
Si 0.124186720 0.124186711 0.124186710
kinetic energy (Ekin) = 0.00129116 Ry
temperature = 135.90502754 K
Ekin + Etot (const) = -14.44794535 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 1.9 secs
per-process dynamical memory: 0.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.17E-08, avg # of iterations = 1.0
total cpu time spent up to now is 1.9 secs
total energy = -14.44911622 Ry
Harris-Foulkes estimate = -14.44911618 Ry
estimated scf accuracy < 0.00000174 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.18E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.9 secs
total energy = -14.44911641 Ry
Harris-Foulkes estimate = -14.44911635 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.71E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7617 7.2994 7.4429 7.4429
highest occupied level (ev): 7.4429
! total energy = -14.44911641 Ry
Harris-Foulkes estimate = -14.44911641 Ry
estimated scf accuracy < 3.8E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00932079 -0.00932090 -0.00932091
atom 2 type 1 force = 0.00932079 0.00932090 0.00932091
Total force = 0.022831 Total SCF correction = 0.000014
Entering Dynamics: iteration = 40
time = 0.0387 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123951225 -0.123951216 -0.123951215
Si 0.123951225 0.123951216 0.123951215
kinetic energy (Ekin) = 0.00117147 Ry
temperature = 123.30703569 K
Ekin + Etot (const) = -14.44794494 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 1.9 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 = 1.93E-08, avg # of iterations = 1.0
total cpu time spent up to now is 1.9 secs
total energy = -14.44896259 Ry
Harris-Foulkes estimate = -14.44896256 Ry
estimated scf accuracy < 0.00000154 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.93E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.9 secs
total energy = -14.44896276 Ry
Harris-Foulkes estimate = -14.44896271 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.52E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7620 7.2718 7.4569 7.4569
highest occupied level (ev): 7.4569
! total energy = -14.44896277 Ry
Harris-Foulkes estimate = -14.44896277 Ry
estimated scf accuracy < 3.3E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01205766 -0.01205776 -0.01205777
atom 2 type 1 force = 0.01205766 0.01205776 0.01205777
Total force = 0.029535 Total SCF correction = 0.000013
Entering Dynamics: iteration = 41
time = 0.0397 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123734238 -0.123734229 -0.123734228
Si 0.123734238 0.123734229 0.123734228
kinetic energy (Ekin) = 0.00101840 Ry
temperature = 107.19521140 K
Ekin + Etot (const) = -14.44794437 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 1.9 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 = 1.63E-08, avg # of iterations = 1.0
total cpu time spent up to now is 1.9 secs
total energy = -14.44878609 Ry
Harris-Foulkes estimate = -14.44878605 Ry
estimated scf accuracy < 0.00000131 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.63E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.9 secs
total energy = -14.44878623 Ry
Harris-Foulkes estimate = -14.44878618 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.29E-09, avg # of iterations = 1.0
total cpu time spent up to now is 2.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7623 7.2465 7.4697 7.4697
highest occupied level (ev): 7.4697
! total energy = -14.44878623 Ry
Harris-Foulkes estimate = -14.44878623 Ry
estimated scf accuracy < 2.7E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01459557 -0.01459567 -0.01459568
atom 2 type 1 force = 0.01459557 0.01459567 0.01459568
Total force = 0.035752 Total SCF correction = 0.000012
Entering Dynamics: iteration = 42
time = 0.0406 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123539654 -0.123539645 -0.123539645
Si 0.123539654 0.123539645 0.123539645
kinetic energy (Ekin) = 0.00084257 Ry
temperature = 88.68730196 K
Ekin + Etot (const) = -14.44794366 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 2.0 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 = 1.31E-08, avg # of iterations = 1.0
total cpu time spent up to now is 2.0 secs
total energy = -14.44859911 Ry
Harris-Foulkes estimate = -14.44859908 Ry
estimated scf accuracy < 0.00000105 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.31E-08, avg # of iterations = 2.0
total cpu time spent up to now is 2.0 secs
total energy = -14.44859923 Ry
Harris-Foulkes estimate = -14.44859919 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 2.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7627 7.2238 7.4813 7.4813
highest occupied level (ev): 7.4813
! total energy = -14.44859923 Ry
Harris-Foulkes estimate = -14.44859923 Ry
estimated scf accuracy < 2.2E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01688474 -0.01688484 -0.01688484
atom 2 type 1 force = 0.01688474 0.01688484 0.01688484
Total force = 0.041359 Total SCF correction = 0.000011
Entering Dynamics: iteration = 43
time = 0.0416 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123370987 -0.123370979 -0.123370979
Si 0.123370987 0.123370979 0.123370979
kinetic energy (Ekin) = 0.00065634 Ry
temperature = 69.08500421 K
Ekin + Etot (const) = -14.44794289 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 2.0 secs
per-process dynamical memory: 1.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 9.83E-09, avg # of iterations = 1.0
total cpu time spent up to now is 2.0 secs
total energy = -14.44841497 Ry
Harris-Foulkes estimate = -14.44841495 Ry
estimated scf accuracy < 0.00000079 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.83E-09, avg # of iterations = 2.0
total cpu time spent up to now is 2.0 secs
total energy = -14.44841506 Ry
Harris-Foulkes estimate = -14.44841503 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.87E-10, avg # of iterations = 1.0
total cpu time spent up to now is 2.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7630 7.2041 7.4913 7.4913
highest occupied level (ev): 7.4913
! total energy = -14.44841506 Ry
Harris-Foulkes estimate = -14.44841506 Ry
estimated scf accuracy < 1.6E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01887921 -0.01887929 -0.01887930
atom 2 type 1 force = 0.01887921 0.01887929 0.01887930
Total force = 0.046245 Total SCF correction = 0.000009
Entering Dynamics: iteration = 44
time = 0.0426 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123231299 -0.123231292 -0.123231292
Si 0.123231299 0.123231292 0.123231292
kinetic energy (Ekin) = 0.00047295 Ry
temperature = 49.78198515 K
Ekin + Etot (const) = -14.44794211 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 2.1 secs
per-process dynamical memory: 1.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.50E-09, avg # of iterations = 1.0
total cpu time spent up to now is 2.1 secs
total energy = -14.44824689 Ry
Harris-Foulkes estimate = -14.44824686 Ry
estimated scf accuracy < 0.00000053 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.64E-09, avg # of iterations = 2.0
total cpu time spent up to now is 2.1 secs
total energy = -14.44824694 Ry
Harris-Foulkes estimate = -14.44824692 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.16E-10, avg # of iterations = 1.0
total cpu time spent up to now is 2.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7633 7.1879 7.4996 7.4996
highest occupied level (ev): 7.4996
! total energy = -14.44824694 Ry
Harris-Foulkes estimate = -14.44824694 Ry
estimated scf accuracy < 8.3E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02053853 -0.02053861 -0.02053861
atom 2 type 1 force = 0.02053853 0.02053861 0.02053861
Total force = 0.050309 Total SCF correction = 0.000009
Entering Dynamics: iteration = 45
time = 0.0435 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123123136 -0.123123130 -0.123123130
Si 0.123123136 0.123123130 0.123123130
kinetic energy (Ekin) = 0.00030556 Ry
temperature = 32.16254593 K
Ekin + Etot (const) = -14.44794138 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 2.1 secs
per-process dynamical memory: 1.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.89E-09, avg # of iterations = 1.0
total cpu time spent up to now is 2.1 secs
total energy = -14.44810698 Ry
Harris-Foulkes estimate = -14.44810697 Ry
estimated scf accuracy < 0.00000032 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.97E-09, avg # of iterations = 2.0
total cpu time spent up to now is 2.1 secs
total energy = -14.44810701 Ry
Harris-Foulkes estimate = -14.44810700 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.10E-10, avg # of iterations = 1.0
total cpu time spent up to now is 2.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7636 7.1753 7.5061 7.5061
highest occupied level (ev): 7.5061
! total energy = -14.44810701 Ry
Harris-Foulkes estimate = -14.44810701 Ry
estimated scf accuracy < 4.9E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02182751 -0.02182758 -0.02182758
atom 2 type 1 force = 0.02182751 0.02182758 0.02182758
Total force = 0.053466 Total SCF correction = 0.000007
Entering Dynamics: iteration = 46
time = 0.0445 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123048477 -0.123048472 -0.123048472
Si 0.123048477 0.123048472 0.123048472
kinetic energy (Ekin) = 0.00016625 Ry
temperature = 17.49934446 K
Ekin + Etot (const) = -14.44794076 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 2.2 secs
per-process dynamical memory: 1.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.85E-09, avg # of iterations = 1.0
total cpu time spent up to now is 2.2 secs
total energy = -14.44800544 Ry
Harris-Foulkes estimate = -14.44800543 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.89E-09, avg # of iterations = 2.0
total cpu time spent up to now is 2.2 secs
total energy = -14.44800546 Ry
Harris-Foulkes estimate = -14.44800545 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 3 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.48E-10, avg # of iterations = 1.0
total cpu time spent up to now is 2.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7638 7.1666 7.5105 7.5105
highest occupied level (ev): 7.5105
! total energy = -14.44800546 Ry
Harris-Foulkes estimate = -14.44800546 Ry
estimated scf accuracy < 2.3E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02271931 -0.02271937 -0.02271936
atom 2 type 1 force = 0.02271931 0.02271937 0.02271936
Total force = 0.055651 Total SCF correction = 0.000005
Entering Dynamics: iteration = 47
time = 0.0455 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123008691 -0.123008687 -0.123008687
Si 0.123008691 0.123008687 0.123008687
kinetic energy (Ekin) = 0.00006515 Ry
temperature = 6.85731602 K
Ekin + Etot (const) = -14.44794031 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 2.2 secs
per-process dynamical memory: 1.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.26E-10, avg # of iterations = 1.0
total cpu time spent up to now is 2.2 secs
total energy = -14.44794967 Ry
Harris-Foulkes estimate = -14.44794967 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.36E-10, avg # of iterations = 2.0
total cpu time spent up to now is 2.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7639 7.1620 7.5129 7.5129
highest occupied level (ev): 7.5129
! total energy = -14.44794967 Ry
Harris-Foulkes estimate = -14.44794967 Ry
estimated scf accuracy < 3.4E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02319758 -0.02319762 -0.02319762
atom 2 type 1 force = 0.02319758 0.02319762 0.02319762
Total force = 0.056822 Total SCF correction = 0.000007
Entering Dynamics: iteration = 48
time = 0.0464 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123004512 -0.123004509 -0.123004509
Si 0.123004512 0.123004509 0.123004509
kinetic energy (Ekin) = 0.00000961 Ry
temperature = 1.01194500 K
Ekin + Etot (const) = -14.44794006 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 2.3 secs
per-process dynamical memory: 1.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.38E-12, avg # of iterations = 1.0
total cpu time spent up to now is 2.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7639 7.1616 7.5131 7.5131
highest occupied level (ev): 7.5131
! total energy = -14.44794375 Ry
Harris-Foulkes estimate = -14.44794375 Ry
estimated scf accuracy < 4.3E-10 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02324470 -0.02324474 -0.02324473
atom 2 type 1 force = 0.02324470 0.02324474 0.02324473
Total force = 0.056938 Total SCF correction = 0.000004
Entering Dynamics: iteration = 49
time = 0.0474 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123036012 -0.123036010 -0.123036011
Si 0.123036012 0.123036010 0.123036011
kinetic energy (Ekin) = 0.00000371 Ry
temperature = 0.39086322 K
Ekin + Etot (const) = -14.44794003 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
second order wave-functions extrapolation
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 2.3 secs
per-process dynamical memory: 1.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.40E-10, avg # of iterations = 2.0
total cpu time spent up to now is 2.3 secs
total energy = -14.44798810 Ry
Harris-Foulkes estimate = -14.44798810 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 2 ecut= 8.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.52E-10, avg # of iterations = 2.0
total cpu time spent up to now is 2.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7638 7.1653 7.5112 7.5112
highest occupied level (ev): 7.5112
! total energy = -14.44798811 Ry
Harris-Foulkes estimate = -14.44798811 Ry
estimated scf accuracy < 2.2E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02286340 -0.02286343 -0.02286342
atom 2 type 1 force = 0.02286340 0.02286343 0.02286342
Total force = 0.056004 Total SCF correction = 0.000008
Entering Dynamics: iteration = 50
time = 0.0484 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123102607 -0.123102606 -0.123102607
Si 0.123102607 0.123102606 0.123102607
kinetic energy (Ekin) = 0.00004787 Ry
temperature = 5.03822194 K
Ekin + Etot (const) = -14.44794024 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 : 0.36s CPU 0.38s WALL ( 50 calls)
update_pot : 0.07s CPU 0.09s WALL ( 49 calls)
forces : 0.06s CPU 0.06s WALL ( 50 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons:
c_bands : 0.20s CPU 0.19s WALL ( 196 calls)
sum_band : 0.08s CPU 0.07s WALL ( 196 calls)
v_of_rho : 0.08s CPU 0.11s WALL ( 197 calls)
mix_rho : 0.01s CPU 0.02s WALL ( 196 calls)
Called by c_bands:
init_us_2 : 0.04s CPU 0.02s WALL ( 393 calls)
cegterg : 0.17s CPU 0.18s WALL ( 196 calls)
Called by sum_band:
Called by *egterg:
h_psi : 0.13s CPU 0.14s WALL ( 488 calls)
g_psi : 0.00s CPU 0.00s WALL ( 291 calls)
cdiaghg : 0.02s CPU 0.02s WALL ( 389 calls)
Called by h_psi:
h_psi:pot : 0.13s CPU 0.14s WALL ( 488 calls)
h_psi:calbec : 0.00s CPU 0.00s WALL ( 488 calls)
vloc_psi : 0.12s CPU 0.13s WALL ( 488 calls)
add_vuspsi : 0.01s CPU 0.00s WALL ( 488 calls)
General routines
calbec : 0.01s CPU 0.01s WALL ( 736 calls)
fft : 0.06s CPU 0.06s WALL ( 985 calls)
fftw : 0.14s CPU 0.14s WALL ( 4236 calls)
davcio : 0.00s CPU 0.00s WALL ( 192 calls)
PWSCF : 2.28s CPU 2.36s WALL
This run was terminated on: 10:11:16 12Jul2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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