scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
quantum-espresso/tests/md-wfc_extrap2.ref

4361 lines
153 KiB
Plaintext
Raw Blame History

Program PWSCF v.4.1a starts ...
Today is 11Jul2009 at 9:32:56
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
Current dimensions of program pwscf are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Waiting for input...
bravais-lattice index = 2
lattice parameter (a_0) = 10.1800 a.u.
unit-cell volume = 263.7445 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 8.0000 Ry
charge density cutoff = 32.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC (1100)
nstep = 50
celldm(1)= 10.180000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of a_0)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Si read from file Si.pz-vbc.UPF
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 431 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Si 4.00 28.08600 Si( 1.00)
No symmetry!
Cartesian axes
site n. atom positions (a_0 units)
1 Si tau( 1) = ( -0.1230000 -0.1230000 -0.1230000 )
2 Si tau( 2) = ( 0.1230000 0.1230000 0.1230000 )
number of k points= 1
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
G cutoff = 84.0013 ( 869 G-vectors) FFT grid: ( 15, 15, 15)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.01 Mb ( 113, 4)
NL pseudopotentials 0.01 Mb ( 113, 8)
Each V/rho on FFT grid 0.05 Mb ( 3375)
Each G-vector array 0.01 Mb ( 869)
G-vector shells 0.00 Mb ( 31)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.03 Mb ( 113, 16)
Each subspace H/S matrix 0.00 Mb ( 16, 16)
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)
Arrays for rho mixing 0.41 Mb ( 3375, 8)
Initial potential from superposition of free atoms
starting charge 7.99901, renormalised to 8.00000
Starting wfc are 8 atomic wfcs
total cpu time spent up to now is 0.04 secs
per-process dynamical memory: 1.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
total cpu time spent up to now is 0.04 secs
total energy = -14.43221844 Ry
Harris-Foulkes estimate = -14.55439923 Ry
estimated scf accuracy < 0.32475485 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.06E-03, avg # of iterations = 1.0
total cpu time spent up to now is 0.04 secs
total energy = -14.44690675 Ry
Harris-Foulkes estimate = -14.44918383 Ry
estimated scf accuracy < 0.01103534 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.38E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.04 secs
total energy = -14.44790295 Ry
Harris-Foulkes estimate = -14.44786774 Ry
estimated scf accuracy < 0.00018520 Ry
iteration # 4 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.32E-06, avg # of iterations = 2.0
total cpu time spent up to now is 0.05 secs
total energy = -14.44793712 Ry
Harris-Foulkes estimate = -14.44793646 Ry
estimated scf accuracy < 0.00000454 Ry
iteration # 5 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.68E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.05 secs
total energy = -14.44793733 Ry
Harris-Foulkes estimate = -14.44793732 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 6 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.59E-10, avg # of iterations = 2.0
52 2.000000 -2.000000 -2.000000 0.337334E-02 0.135243E-17
53 2.000000 2.000000 -2.000000 0.337334E-02 0.544651E-18
54 -2.000000 -2.000000 -2.000000 0.341651E-02 0.272897E-17
55 2.000000 -2.000000 2.000000 0.337334E-02 -0.227981E-17
56 -2.000000 2.000000 -2.000000 0.337334E-02 0.267519E-17
57 2.000000 2.000000 2.000000 0.341651E-02 -0.223218E-17
58 -2.000000 -2.000000 2.000000 0.337334E-02 -0.856575E-19
59 -2.000000 2.000000 2.000000 0.337334E-02 -0.603484E-20
total cpu time spent up to now is 0.05 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7638 7.1611 7.5135 7.5135
! total energy = -14.44793734 Ry
Harris-Foulkes estimate = -14.44793734 Ry
estimated scf accuracy < 5.0E-09 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.02329868 -0.02329868 -0.02329868
atom 2 type 1 force = 0.02329868 0.02329868 0.02329868
Total force = 0.057070 Total SCF correction = 0.000008
Molecular Dynamics Calculation
mass Si = 28.09
Time step = 20.00 a.u., 0.9676 femto-seconds
Entering Dynamics: iteration = 1
time = 0.0010 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123035762 -0.123035762 -0.123035762
Si 0.123035762 0.123035762 0.123035762
kinetic energy (Ekin) = 0.00000000 Ry
temperature = 0.00000000 K
Ekin + Etot (const) = -14.44793734 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 0.07 secs
per-process dynamical memory: 1.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.76E-10, avg # of iterations = 2.0
total cpu time spent up to now is 0.08 secs
total energy = -14.44798775 Ry
Harris-Foulkes estimate = -14.44798775 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.34E-10, avg # of iterations = 2.0
52 2.000000 -2.000000 -2.000000 0.337357E-02 0.101078E-17
53 2.000000 2.000000 -2.000000 0.337357E-02 0.881394E-18
54 -2.000000 -2.000000 -2.000000 0.341599E-02 0.309478E-17
55 2.000000 -2.000000 2.000000 0.337357E-02 -0.120262E-17
56 -2.000000 2.000000 -2.000000 0.337357E-02 0.166788E-17
57 2.000000 2.000000 2.000000 0.341599E-02 -0.254996E-17
58 -2.000000 -2.000000 2.000000 0.337357E-02 -0.454525E-18
59 -2.000000 2.000000 2.000000 0.337357E-02 0.815078E-19
total cpu time spent up to now is 0.08 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7638 7.1652 7.5112 7.5112
! total energy = -14.44798776 Ry
Harris-Foulkes estimate = -14.44798776 Ry
estimated scf accuracy < 2.9E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.02286616 -0.02286616 -0.02286616
atom 2 type 1 force = 0.02286616 0.02286616 0.02286616
Total force = 0.056010 Total SCF correction = 0.000009
Entering Dynamics: iteration = 2
time = 0.0019 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123106623 -0.123106623 -0.123106623
Si 0.123106623 0.123106623 0.123106623
kinetic energy (Ekin) = 0.00005655 Ry
temperature = 5.95210786 K
Ekin + Etot (const) = -14.44793121 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
Writing output data file pwscf.save
first order wave-functions extrapolation
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 0.10 secs
per-process dynamical memory: 1.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.94E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.11 secs
total energy = -14.44808489 Ry
Harris-Foulkes estimate = -14.44808489 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.77E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.11 secs
total energy = -14.44808491 Ry
Harris-Foulkes estimate = -14.44808490 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.42E-10, avg # of iterations = 1.0
52 2.000000 -2.000000 -2.000000 0.337393E-02 0.130534E-17
53 2.000000 2.000000 -2.000000 0.337393E-02 -0.103891E-17
54 -2.000000 -2.000000 -2.000000 0.341491E-02 0.337396E-17
55 2.000000 -2.000000 2.000000 0.337393E-02 0.245535E-18
56 -2.000000 2.000000 -2.000000 0.337393E-02 0.296059E-18
57 2.000000 2.000000 2.000000 0.341491E-02 -0.288803E-17
58 -2.000000 -2.000000 2.000000 0.337393E-02 0.152675E-17
59 -2.000000 2.000000 2.000000 0.337393E-02 -0.124011E-18
total cpu time spent up to now is 0.11 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7636 7.1734 7.5070 7.5070
! total energy = -14.44808491 Ry
Harris-Foulkes estimate = -14.44808491 Ry
estimated scf accuracy < 3.6E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.02202010 -0.02202010 -0.02202010
atom 2 type 1 force = 0.02202010 0.02202010 0.02202010
Total force = 0.053938 Total SCF correction = 0.000004
Entering Dynamics: iteration = 3
time = 0.0029 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123211283 -0.123211283 -0.123211283
Si 0.123211283 0.123211283 0.123211283
kinetic energy (Ekin) = 0.00015324 Ry
temperature = 16.12975866 K
Ekin + Etot (const) = -14.44793167 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 0.13 secs
per-process dynamical memory: 1.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.65E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.14 secs
total energy = -14.44822166 Ry
Harris-Foulkes estimate = -14.44822165 Ry
estimated scf accuracy < 0.00000030 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.72E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.14 secs
total energy = -14.44822169 Ry
Harris-Foulkes estimate = -14.44822168 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.90E-10, avg # of iterations = 1.0
52 2.000000 -2.000000 -2.000000 0.337449E-02 0.202372E-17
53 2.000000 2.000000 -2.000000 0.337449E-02 -0.566287E-18
54 -2.000000 -2.000000 -2.000000 0.341329E-02 0.289810E-17
55 2.000000 -2.000000 2.000000 0.337449E-02 0.293698E-18
56 -2.000000 2.000000 -2.000000 0.337449E-02 0.657910E-19
57 2.000000 2.000000 2.000000 0.341329E-02 -0.233859E-17
58 -2.000000 -2.000000 2.000000 0.337449E-02 0.986053E-18
59 -2.000000 2.000000 2.000000 0.337449E-02 -0.732847E-18
total cpu time spent up to now is 0.14 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7634 7.1856 7.5008 7.5008
! total energy = -14.44822169 Ry
Harris-Foulkes estimate = -14.44822169 Ry
estimated scf accuracy < 4.6E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.02077066 -0.02077066 -0.02077066
atom 2 type 1 force = 0.02077066 0.02077066 0.02077066
Total force = 0.050878 Total SCF correction = 0.000006
Entering Dynamics: iteration = 4
time = 0.0039 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123347824 -0.123347824 -0.123347824
Si 0.123347824 0.123347824 0.123347824
kinetic energy (Ekin) = 0.00028939 Ry
temperature = 30.46026570 K
Ekin + Etot (const) = -14.44793231 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 0.16 secs
per-process dynamical memory: 1.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.22E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.17 secs
total energy = -14.44838812 Ry
Harris-Foulkes estimate = -14.44838809 Ry
estimated scf accuracy < 0.00000051 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.35E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.17 secs
total energy = -14.44838817 Ry
Harris-Foulkes estimate = -14.44838815 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.94E-10, avg # of iterations = 1.0
52 2.000000 -2.000000 -2.000000 0.337521E-02 0.250965E-17
53 2.000000 2.000000 -2.000000 0.337521E-02 -0.756691E-18
54 -2.000000 -2.000000 -2.000000 0.341117E-02 0.324007E-17
55 2.000000 -2.000000 2.000000 0.337521E-02 -0.301787E-18
56 -2.000000 2.000000 -2.000000 0.337521E-02 0.621928E-18
57 2.000000 2.000000 2.000000 0.341117E-02 -0.271977E-17
58 -2.000000 -2.000000 2.000000 0.337521E-02 0.118858E-17
59 -2.000000 2.000000 2.000000 0.337521E-02 -0.145536E-17
total cpu time spent up to now is 0.17 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7631 7.2015 7.4926 7.4926
! total energy = -14.44838817 Ry
Harris-Foulkes estimate = -14.44838817 Ry
estimated scf accuracy < 8.0E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.01914649 -0.01914649 -0.01914649
atom 2 type 1 force = 0.01914649 0.01914649 0.01914649
Total force = 0.046899 Total SCF correction = 0.000008
Entering Dynamics: iteration = 5
time = 0.0048 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123513755 -0.123513755 -0.123513755
Si 0.123513755 0.123513755 0.123513755
kinetic energy (Ekin) = 0.00045508 Ry
temperature = 47.90093314 K
Ekin + Etot (const) = -14.44793309 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 0.20 secs
per-process dynamical memory: 1.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 9.19E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.20 secs
total energy = -14.44857222 Ry
Harris-Foulkes estimate = -14.44857218 Ry
estimated scf accuracy < 0.00000075 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.38E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.20 secs
total energy = -14.44857229 Ry
Harris-Foulkes estimate = -14.44857226 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.28E-10, avg # of iterations = 1.0
52 2.000000 -2.000000 -2.000000 0.337609E-02 0.232873E-17
53 2.000000 2.000000 -2.000000 0.337609E-02 0.623410E-18
54 -2.000000 -2.000000 -2.000000 0.340856E-02 0.211774E-17
55 2.000000 -2.000000 2.000000 0.337609E-02 0.210278E-18
56 -2.000000 2.000000 -2.000000 0.337609E-02 0.131582E-18
57 2.000000 2.000000 2.000000 0.340856E-02 -0.148730E-17
58 -2.000000 -2.000000 2.000000 0.337609E-02 -0.109841E-18
59 -2.000000 2.000000 2.000000 0.337609E-02 -0.110014E-17
total cpu time spent up to now is 0.20 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7627 7.2209 7.4827 7.4827
! total energy = -14.44857229 Ry
Harris-Foulkes estimate = -14.44857229 Ry
estimated scf accuracy < 1.2E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.01718152 -0.01718152 -0.01718152
atom 2 type 1 force = 0.01718152 0.01718152 0.01718152
Total force = 0.042086 Total SCF correction = 0.000010
Entering Dynamics: iteration = 6
time = 0.0058 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123706058 -0.123706058 -0.123706058
Si 0.123706058 0.123706058 0.123706058
kinetic energy (Ekin) = 0.00063834 Ry
temperature = 67.19016329 K
Ekin + Etot (const) = -14.44793395 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 0.23 secs
per-process dynamical memory: 1.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.28E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.23 secs
total energy = -14.44876073 Ry
Harris-Foulkes estimate = -14.44876070 Ry
estimated scf accuracy < 0.00000102 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.28E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.24 secs
total energy = -14.44876084 Ry
Harris-Foulkes estimate = -14.44876080 Ry
estimated scf accuracy < 0.00000008 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.02E-09, avg # of iterations = 1.0
52 2.000000 -2.000000 -2.000000 0.337711E-02 0.205476E-17
53 2.000000 2.000000 -2.000000 0.337711E-02 0.165990E-17
54 -2.000000 -2.000000 -2.000000 0.340551E-02 0.218213E-17
55 2.000000 -2.000000 2.000000 0.337711E-02 0.626743E-18
56 -2.000000 2.000000 -2.000000 0.337711E-02 -0.263164E-18
57 2.000000 2.000000 2.000000 0.340551E-02 -0.162600E-17
58 -2.000000 -2.000000 2.000000 0.337711E-02 -0.119280E-17
59 -2.000000 2.000000 2.000000 0.337711E-02 -0.668339E-18
total cpu time spent up to now is 0.24 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7623 7.2433 7.4713 7.4713
! total energy = -14.44876084 Ry
Harris-Foulkes estimate = -14.44876084 Ry
estimated scf accuracy < 2.1E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.01491645 -0.01491645 -0.01491645
atom 2 type 1 force = 0.01491645 0.01491645 0.01491645
Total force = 0.036538 Total SCF correction = 0.000011
Entering Dynamics: iteration = 7
time = 0.0068 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123921257 -0.123921257 -0.123921257
Si 0.123921257 0.123921257 0.123921257
kinetic energy (Ekin) = 0.00082599 Ry
temperature = 86.94264249 K
Ekin + Etot (const) = -14.44793485 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 0.26 secs
per-process dynamical memory: 1.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.60E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.27 secs
total energy = -14.44894025 Ry
Harris-Foulkes estimate = -14.44894021 Ry
estimated scf accuracy < 0.00000129 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.61E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.27 secs
total energy = -14.44894039 Ry
Harris-Foulkes estimate = -14.44894034 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.27E-09, avg # of iterations = 1.0
52 2.000000 -2.000000 -2.000000 0.337827E-02 0.939116E-18
53 2.000000 2.000000 -2.000000 0.337827E-02 0.782389E-18
54 -2.000000 -2.000000 -2.000000 0.340207E-02 0.112170E-17
55 2.000000 -2.000000 2.000000 0.337827E-02 0.574515E-18
56 -2.000000 2.000000 -2.000000 0.337827E-02 -0.217388E-18
57 2.000000 2.000000 2.000000 0.340207E-02 -0.587735E-18
58 -2.000000 -2.000000 2.000000 0.337827E-02 -0.388103E-18
59 -2.000000 2.000000 2.000000 0.337827E-02 0.624511E-18
total cpu time spent up to now is 0.27 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7620 7.2684 7.4585 7.4585
! total energy = -14.44894039 Ry
Harris-Foulkes estimate = -14.44894039 Ry
estimated scf accuracy < 2.7E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.01239626 -0.01239626 -0.01239626
atom 2 type 1 force = 0.01239626 0.01239626 0.01239626
Total force = 0.030365 Total SCF correction = 0.000012
Entering Dynamics: iteration = 8
time = 0.0077 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.124155484 -0.124155484 -0.124155484
Si 0.124155484 0.124155484 0.124155484
kinetic energy (Ekin) = 0.00100469 Ry
temperature = 105.75200607 K
Ekin + Etot (const) = -14.44793570 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 0.30 secs
per-process dynamical memory: 1.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.90E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.30 secs
total energy = -14.44909813 Ry
Harris-Foulkes estimate = -14.44909809 Ry
estimated scf accuracy < 0.00000153 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.91E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.30 secs
total energy = -14.44909830 Ry
Harris-Foulkes estimate = -14.44909824 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.50E-09, avg # of iterations = 1.0
52 2.000000 -2.000000 -2.000000 0.337954E-02 0.112233E-17
53 2.000000 2.000000 -2.000000 0.337954E-02 0.567317E-18
54 -2.000000 -2.000000 -2.000000 0.339827E-02 0.156383E-17
55 2.000000 -2.000000 2.000000 0.337954E-02 0.526353E-18
56 -2.000000 2.000000 -2.000000 0.337954E-02 -0.200153E-19
57 2.000000 2.000000 2.000000 0.339827E-02 -0.115557E-17
58 -2.000000 -2.000000 2.000000 0.337954E-02 -0.236713E-19
59 -2.000000 2.000000 2.000000 0.337954E-02 0.107325E-18
total cpu time spent up to now is 0.30 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7617 7.2958 7.4447 7.4447
! total energy = -14.44909830 Ry
Harris-Foulkes estimate = -14.44909830 Ry
estimated scf accuracy < 3.2E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00967085 -0.00967085 -0.00967085
atom 2 type 1 force = 0.00967085 0.00967085 0.00967085
Total force = 0.023689 Total SCF correction = 0.000013
Entering Dynamics: iteration = 9
time = 0.0087 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.124404554 -0.124404554 -0.124404554
Si 0.124404554 0.124404554 0.124404554
kinetic energy (Ekin) = 0.00116184 Ry
temperature = 122.29306148 K
Ekin + Etot (const) = -14.44793646 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 0.33 secs
per-process dynamical memory: 1.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.16E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.33 secs
total energy = -14.44922340 Ry
Harris-Foulkes estimate = -14.44922337 Ry
estimated scf accuracy < 0.00000173 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.16E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.33 secs
total energy = -14.44922359 Ry
Harris-Foulkes estimate = -14.44922353 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.69E-09, avg # of iterations = 1.0
52 2.000000 -2.000000 -2.000000 0.338092E-02 0.125721E-17
53 2.000000 2.000000 -2.000000 0.338092E-02 -0.390332E-18
54 -2.000000 -2.000000 -2.000000 0.339418E-02 0.220758E-17
55 2.000000 -2.000000 2.000000 0.338092E-02 0.681762E-18
56 -2.000000 2.000000 -2.000000 0.338092E-02 -0.177786E-18
57 2.000000 2.000000 2.000000 0.339418E-02 -0.178803E-17
58 -2.000000 -2.000000 2.000000 0.338092E-02 0.962899E-18
59 -2.000000 2.000000 2.000000 0.338092E-02 0.675242E-19
total cpu time spent up to now is 0.34 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7615 7.3250 7.4299 7.4299
! total energy = -14.44922360 Ry
Harris-Foulkes estimate = -14.44922360 Ry
estimated scf accuracy < 3.7E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00679253 -0.00679253 -0.00679253
atom 2 type 1 force = 0.00679253 0.00679253 0.00679253
Total force = 0.016638 Total SCF correction = 0.000014
Entering Dynamics: iteration = 10
time = 0.0097 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.124664051 -0.124664051 -0.124664051
Si 0.124664051 0.124664051 0.124664051
kinetic energy (Ekin) = 0.00128651 Ry
temperature = 135.41616977 K
Ekin + Etot (const) = -14.44793708 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 0.36 secs
per-process dynamical memory: 1.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.35E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.36 secs
total energy = -14.44930752 Ry
Harris-Foulkes estimate = -14.44930749 Ry
estimated scf accuracy < 0.00000188 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.35E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.36 secs
total energy = -14.44930773 Ry
Harris-Foulkes estimate = -14.44930766 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.83E-09, avg # of iterations = 1.0
52 2.000000 -2.000000 -2.000000 0.338236E-02 0.222945E-17
53 2.000000 2.000000 -2.000000 0.338236E-02 0.564261E-18
54 -2.000000 -2.000000 -2.000000 0.338987E-02 0.224616E-17
55 2.000000 -2.000000 2.000000 0.338236E-02 0.641031E-18
56 -2.000000 2.000000 -2.000000 0.338236E-02 -0.559974E-19
57 2.000000 2.000000 2.000000 0.338987E-02 -0.166301E-17
58 -2.000000 -2.000000 2.000000 0.338236E-02 -0.145615E-18
59 -2.000000 2.000000 2.000000 0.338236E-02 -0.746176E-18
total cpu time spent up to now is 0.37 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7613 7.3555 7.4146 7.4146
! total energy = -14.44930774 Ry
Harris-Foulkes estimate = -14.44930773 Ry
estimated scf accuracy < 4.1E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00381515 -0.00381515 -0.00381515
atom 2 type 1 force = 0.00381515 0.00381515 0.00381515
Total force = 0.009345 Total SCF correction = 0.000015
Entering Dynamics: iteration = 11
time = 0.0106 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.124929404 -0.124929404 -0.124929404
Si 0.124929404 0.124929404 0.124929404
kinetic energy (Ekin) = 0.00137021 Ry
temperature = 144.22587537 K
Ekin + Etot (const) = -14.44793753 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 0.39 secs
per-process dynamical memory: 1.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.46E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.39 secs
total energy = -14.44934493 Ry
Harris-Foulkes estimate = -14.44934490 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 0.40 secs
total energy = -14.44934515 Ry
Harris-Foulkes estimate = -14.44934508 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
52 2.000000 -2.000000 -2.000000 0.338385E-02 0.177428E-17
53 2.000000 2.000000 -2.000000 0.338385E-02 0.739629E-18
54 -2.000000 -2.000000 -2.000000 0.338540E-02 0.223843E-17
55 2.000000 -2.000000 2.000000 0.338385E-02 -0.391405E-18
56 -2.000000 2.000000 -2.000000 0.338385E-02 0.878385E-18
57 2.000000 2.000000 2.000000 0.338540E-02 -0.168068E-17
58 -2.000000 -2.000000 2.000000 0.338385E-02 -0.298193E-18
59 -2.000000 2.000000 2.000000 0.338385E-02 -0.417578E-18
total cpu time spent up to now is 0.40 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7612 7.3867 7.3990 7.3990
! total energy = -14.44934516 Ry
Harris-Foulkes estimate = -14.44934515 Ry
estimated scf accuracy < 4.4E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00079283 -0.00079283 -0.00079283
atom 2 type 1 force = 0.00079283 0.00079283 0.00079283
Total force = 0.001942 Total SCF correction = 0.000016
Entering Dynamics: iteration = 12
time = 0.0116 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.125195974 -0.125195974 -0.125195974
Si 0.125195974 0.125195974 0.125195974
kinetic energy (Ekin) = 0.00140739 Ry
temperature = 148.13929993 K
Ekin + Etot (const) = -14.44793777 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 0.42 secs
per-process dynamical memory: 1.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.50E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.43 secs
total energy = -14.44933338 Ry
Harris-Foulkes estimate = -14.44933336 Ry
estimated scf accuracy < 0.00000200 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.50E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.43 secs
total energy = -14.44933360 Ry
Harris-Foulkes estimate = -14.44933353 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
52 2.000000 -2.000000 -2.000000 0.338537E-02 0.197992E-17
53 2.000000 2.000000 -2.000000 0.338537E-02 0.440848E-18
54 -2.000000 -2.000000 -2.000000 0.338085E-02 0.302401E-17
55 2.000000 -2.000000 2.000000 0.338537E-02 -0.352573E-19
56 -2.000000 2.000000 -2.000000 0.338537E-02 0.526328E-18
57 2.000000 2.000000 2.000000 0.338085E-02 -0.264132E-17
58 -2.000000 -2.000000 2.000000 0.338537E-02 0.513718E-19
59 -2.000000 2.000000 2.000000 0.338537E-02 -0.466003E-18
total cpu time spent up to now is 0.43 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7613 7.3833 7.3833 7.4180
! total energy = -14.44933361 Ry
Harris-Foulkes estimate = -14.44933361 Ry
estimated scf accuracy < 4.6E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00222110 0.00222105 0.00222105
atom 2 type 1 force = -0.00222110 -0.00222105 -0.00222105
Total force = 0.005440 Total SCF correction = 0.000016
Entering Dynamics: iteration = 13
time = 0.0126 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.125459135 -0.125459135 -0.125459135
Si 0.125459135 0.125459135 0.125459135
kinetic energy (Ekin) = 0.00139581 Ry
temperature = 146.92073673 K
Ekin + Etot (const) = -14.44793780 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 0.46 secs
per-process dynamical memory: 1.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.43E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.46 secs
total energy = -14.44927403 Ry
Harris-Foulkes estimate = -14.44927402 Ry
estimated scf accuracy < 0.00000195 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.44E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.46 secs
total energy = -14.44927425 Ry
Harris-Foulkes estimate = -14.44927417 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
52 2.000000 -2.000000 -2.000000 0.338688E-02 0.178711E-17
53 2.000000 2.000000 -2.000000 0.338688E-02 0.372080E-18
54 -2.000000 -2.000000 -2.000000 0.337630E-02 0.345628E-17
55 2.000000 -2.000000 2.000000 0.338688E-02 -0.339902E-18
56 -2.000000 2.000000 -2.000000 0.338688E-02 0.769905E-18
57 2.000000 2.000000 2.000000 0.337630E-02 -0.306595E-17
58 -2.000000 -2.000000 2.000000 0.338688E-02 0.557805E-19
59 -2.000000 2.000000 2.000000 0.338688E-02 -0.596527E-18
total cpu time spent up to now is 0.47 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7614 7.3678 7.3678 7.4491
! total energy = -14.44927425 Ry
Harris-Foulkes estimate = -14.44927425 Ry
estimated scf accuracy < 4.5E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00517470 0.00517470 0.00517470
atom 2 type 1 force = -0.00517470 -0.00517470 -0.00517470
Total force = 0.012675 Total SCF correction = 0.000016
Entering Dynamics: iteration = 14
time = 0.0135 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.125714353 -0.125714353 -0.125714353
Si 0.125714353 0.125714353 0.125714353
kinetic energy (Ekin) = 0.00133663 Ry
temperature = 140.69121189 K
Ekin + Etot (const) = -14.44793762 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 0.49 secs
per-process dynamical memory: 1.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.30E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.49 secs
total energy = -14.44917128 Ry
Harris-Foulkes estimate = -14.44917128 Ry
estimated scf accuracy < 0.00000184 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.30E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.50 secs
total energy = -14.44917149 Ry
Harris-Foulkes estimate = -14.44917142 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.75E-09, avg # of iterations = 1.0
52 2.000000 -2.000000 -2.000000 0.338836E-02 0.142611E-17
53 2.000000 2.000000 -2.000000 0.338836E-02 -0.213109E-18
54 -2.000000 -2.000000 -2.000000 0.337183E-02 0.163573E-17
55 2.000000 -2.000000 2.000000 0.338836E-02 0.393480E-19
56 -2.000000 2.000000 -2.000000 0.338836E-02 0.394746E-18
57 2.000000 2.000000 2.000000 0.337183E-02 -0.116713E-17
58 -2.000000 -2.000000 2.000000 0.338836E-02 0.633444E-18
59 -2.000000 2.000000 2.000000 0.338836E-02 0.324867E-19
total cpu time spent up to now is 0.50 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7616 7.3529 7.3529 7.4792
! total energy = -14.44917150 Ry
Harris-Foulkes estimate = -14.44917149 Ry
estimated scf accuracy < 4.3E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00801899 0.00801899 0.00801899
atom 2 type 1 force = -0.00801899 -0.00801899 -0.00801899
Total force = 0.019642 Total SCF correction = 0.000015
Entering Dynamics: iteration = 15
time = 0.0145 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.125957262 -0.125957262 -0.125957262
Si 0.125957262 0.125957262 0.125957262
kinetic energy (Ekin) = 0.00123423 Ry
temperature = 129.91313664 K
Ekin + Etot (const) = -14.44793726 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 0.53 secs
per-process dynamical memory: 1.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.09E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.53 secs
total energy = -14.44903245 Ry
Harris-Foulkes estimate = -14.44903245 Ry
estimated scf accuracy < 0.00000167 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.09E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.53 secs
total energy = -14.44903264 Ry
Harris-Foulkes estimate = -14.44903258 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.58E-09, avg # of iterations = 1.0
52 2.000000 -2.000000 -2.000000 0.338978E-02 0.124303E-17
53 2.000000 2.000000 -2.000000 0.338978E-02 -0.386526E-18
54 -2.000000 -2.000000 -2.000000 0.336753E-02 0.171659E-17
55 2.000000 -2.000000 2.000000 0.338978E-02 0.505358E-18
56 -2.000000 2.000000 -2.000000 0.338978E-02 -0.888929E-19
57 2.000000 2.000000 2.000000 0.336753E-02 -0.122214E-17
58 -2.000000 -2.000000 2.000000 0.338978E-02 0.867952E-18
59 -2.000000 2.000000 2.000000 0.338978E-02 0.384604E-18
total cpu time spent up to now is 0.54 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7618 7.3387 7.3387 7.5079
! total energy = -14.44903265 Ry
Harris-Foulkes estimate = -14.44903264 Ry
estimated scf accuracy < 4.0E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.01070783 0.01070784 0.01070784
atom 2 type 1 force = -0.01070783 -0.01070784 -0.01070784
Total force = 0.026229 Total SCF correction = 0.000015
Entering Dynamics: iteration = 16
time = 0.0155 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126183735 -0.126183735 -0.126183736
Si 0.126183735 0.126183735 0.126183736
kinetic energy (Ekin) = 0.00109590 Ry
temperature = 115.35236290 K
Ekin + Etot (const) = -14.44793675 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 0.56 secs
per-process dynamical memory: 1.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.82E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.56 secs
total energy = -14.44886719 Ry
Harris-Foulkes estimate = -14.44886720 Ry
estimated scf accuracy < 0.00000146 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.82E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.57 secs
total energy = -14.44886736 Ry
Harris-Foulkes estimate = -14.44886731 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.37E-09, avg # of iterations = 1.0
52 2.000000 -2.000000 -2.000000 0.339112E-02 0.154939E-17
53 2.000000 2.000000 -2.000000 0.339112E-02 -0.665445E-18
54 -2.000000 -2.000000 -2.000000 0.336347E-02 0.264116E-17
55 2.000000 -2.000000 2.000000 0.339112E-02 0.119427E-18
56 -2.000000 2.000000 -2.000000 0.339112E-02 0.437435E-18
57 2.000000 2.000000 2.000000 0.336347E-02 -0.225479E-17
58 -2.000000 -2.000000 2.000000 0.339112E-02 0.119632E-17
59 -2.000000 2.000000 2.000000 0.339112E-02 -0.268061E-18
total cpu time spent up to now is 0.57 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7621 7.3255 7.3255 7.5348
! total energy = -14.44886736 Ry
Harris-Foulkes estimate = -14.44886736 Ry
estimated scf accuracy < 3.5E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.01319888 0.01319888 0.01319889
atom 2 type 1 force = -0.01319888 -0.01319888 -0.01319889
Total force = 0.032331 Total SCF correction = 0.000014
Entering Dynamics: iteration = 17
time = 0.0164 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126389949 -0.126389949 -0.126389949
Si 0.126389949 0.126389949 0.126389949
kinetic energy (Ekin) = 0.00093125 Ry
temperature = 98.02130806 K
Ekin + Etot (const) = -14.44793612 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 0.59 secs
per-process dynamical memory: 1.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.51E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.59 secs
total energy = -14.44868683 Ry
Harris-Foulkes estimate = -14.44868684 Ry
estimated scf accuracy < 0.00000121 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.51E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.60 secs
total energy = -14.44868697 Ry
Harris-Foulkes estimate = -14.44868693 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
52 2.000000 -2.000000 -2.000000 0.339234E-02 0.158643E-17
53 2.000000 2.000000 -2.000000 0.339234E-02 -0.127382E-17
54 -2.000000 -2.000000 -2.000000 0.335975E-02 0.358877E-17
55 2.000000 -2.000000 2.000000 0.339234E-02 0.842470E-18
56 -2.000000 2.000000 -2.000000 0.339234E-02 -0.299146E-18
57 2.000000 2.000000 2.000000 0.335975E-02 -0.303072E-17
58 -2.000000 -2.000000 2.000000 0.339234E-02 0.179941E-17
59 -2.000000 2.000000 2.000000 0.339234E-02 -0.210246E-18
total cpu time spent up to now is 0.60 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7625 7.3135 7.3135 7.5592
! total energy = -14.44868698 Ry
Harris-Foulkes estimate = -14.44868697 Ry
estimated scf accuracy < 2.9E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.01545385 0.01545385 0.01545385
atom 2 type 1 force = -0.01545385 -0.01545385 -0.01545385
Total force = 0.037854 Total SCF correction = 0.000013
Entering Dynamics: iteration = 18
time = 0.0174 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126572442 -0.126572442 -0.126572442
Si 0.126572442 0.126572442 0.126572442
kinetic energy (Ekin) = 0.00075156 Ry
temperature = 79.10734676 K
Ekin + Etot (const) = -14.44793542 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 0.62 secs
per-process dynamical memory: 1.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.19E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.63 secs
total energy = -14.44850359 Ry
Harris-Foulkes estimate = -14.44850360 Ry
estimated scf accuracy < 0.00000095 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.19E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.63 secs
total energy = -14.44850370 Ry
Harris-Foulkes estimate = -14.44850366 Ry
estimated scf accuracy < 0.00000007 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.89E-10, avg # of iterations = 1.0
52 2.000000 -2.000000 -2.000000 0.339344E-02 0.156615E-17
53 2.000000 2.000000 -2.000000 0.339344E-02 -0.252521E-18
54 -2.000000 -2.000000 -2.000000 0.335642E-02 0.256053E-17
55 2.000000 -2.000000 2.000000 0.339344E-02 0.293698E-18
56 -2.000000 2.000000 -2.000000 0.339344E-02 0.986865E-19
57 2.000000 2.000000 2.000000 0.335642E-02 -0.196195E-17
58 -2.000000 -2.000000 2.000000 0.339344E-02 0.737434E-18
59 -2.000000 2.000000 2.000000 0.339344E-02 -0.211168E-18
total cpu time spent up to now is 0.63 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7628 7.3029 7.3029 7.5809
! total energy = -14.44850370 Ry
Harris-Foulkes estimate = -14.44850370 Ry
estimated scf accuracy < 2.3E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.01743907 0.01743908 0.01743908
atom 2 type 1 force = -0.01743907 -0.01743908 -0.01743908
Total force = 0.042717 Total SCF correction = 0.000011
Entering Dynamics: iteration = 19
time = 0.0184 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126728167 -0.126728167 -0.126728167
Si 0.126728167 0.126728167 0.126728167
kinetic energy (Ekin) = 0.00056900 Ry
temperature = 59.89161505 K
Ekin + Etot (const) = -14.44793470 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 0.65 secs
per-process dynamical memory: 1.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.65E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.66 secs
total energy = -14.44832976 Ry
Harris-Foulkes estimate = -14.44832977 Ry
estimated scf accuracy < 0.00000069 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.65E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.66 secs
total energy = -14.44832984 Ry
Harris-Foulkes estimate = -14.44832982 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.46E-10, avg # of iterations = 1.0
52 2.000000 -2.000000 -2.000000 0.339437E-02 0.252574E-17
53 2.000000 2.000000 -2.000000 0.339437E-02 0.130194E-17
54 -2.000000 -2.000000 -2.000000 0.335356E-02 0.240656E-17
55 2.000000 -2.000000 2.000000 0.339437E-02 0.393480E-19
56 -2.000000 2.000000 -2.000000 0.339437E-02 0.394746E-18
57 2.000000 2.000000 2.000000 0.335356E-02 -0.181592E-17
58 -2.000000 -2.000000 2.000000 0.339437E-02 -0.926886E-18
59 -2.000000 2.000000 2.000000 0.339437E-02 -0.786933E-18
total cpu time spent up to now is 0.66 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7631 7.2939 7.2939 7.5994
! total energy = -14.44832984 Ry
Harris-Foulkes estimate = -14.44832984 Ry
estimated scf accuracy < 1.7E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.01912539 0.01912539 0.01912539
atom 2 type 1 force = -0.01912539 -0.01912539 -0.01912539
Total force = 0.046847 Total SCF correction = 0.000010
Entering Dynamics: iteration = 20
time = 0.0194 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126854535 -0.126854536 -0.126854536
Si 0.126854535 0.126854536 0.126854536
kinetic energy (Ekin) = 0.00039582 Ry
temperature = 41.66382186 K
Ekin + Etot (const) = -14.44793402 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 0.69 secs
per-process dynamical memory: 1.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.49E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.69 secs
total energy = -14.44817694 Ry
Harris-Foulkes estimate = -14.44817694 Ry
estimated scf accuracy < 0.00000045 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.61E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.69 secs
total energy = -14.44817699 Ry
Harris-Foulkes estimate = -14.44817697 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.07E-10, avg # of iterations = 1.0
52 2.000000 -2.000000 -2.000000 0.339514E-02 0.155219E-17
53 2.000000 2.000000 -2.000000 0.339514E-02 0.738374E-18
54 -2.000000 -2.000000 -2.000000 0.335123E-02 0.200028E-17
55 2.000000 -2.000000 2.000000 0.339514E-02 -0.185218E-18
56 -2.000000 2.000000 -2.000000 0.339514E-02 0.549430E-18
57 2.000000 2.000000 2.000000 0.335123E-02 -0.167412E-17
58 -2.000000 -2.000000 2.000000 0.339514E-02 -0.347447E-18
59 -2.000000 2.000000 2.000000 0.339514E-02 -0.142812E-18
total cpu time spent up to now is 0.69 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7634 7.2865 7.2865 7.6144
! total energy = -14.44817699 Ry
Harris-Foulkes estimate = -14.44817699 Ry
estimated scf accuracy < 8.9E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.02048867 0.02048867 0.02048868
atom 2 type 1 force = -0.02048867 -0.02048867 -0.02048868
Total force = 0.050187 Total SCF correction = 0.000008
Entering Dynamics: iteration = 21
time = 0.0203 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126949455 -0.126949455 -0.126949455
Si 0.126949455 0.126949455 0.126949455
kinetic energy (Ekin) = 0.00024358 Ry
temperature = 25.63830946 K
Ekin + Etot (const) = -14.44793341 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 0.71 secs
per-process dynamical memory: 1.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.10E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.72 secs
total energy = -14.44805523 Ry
Harris-Foulkes estimate = -14.44805523 Ry
estimated scf accuracy < 0.00000025 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.17E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.72 secs
total energy = -14.44805526 Ry
Harris-Foulkes estimate = -14.44805525 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.30E-10, avg # of iterations = 1.0
52 2.000000 -2.000000 -2.000000 0.339572E-02 0.180455E-17
53 2.000000 2.000000 -2.000000 0.339572E-02 0.144727E-17
54 -2.000000 -2.000000 -2.000000 0.334947E-02 0.190265E-17
55 2.000000 -2.000000 2.000000 0.339572E-02 -0.136067E-17
56 -2.000000 2.000000 -2.000000 0.339572E-02 0.198395E-17
57 2.000000 2.000000 2.000000 0.334947E-02 -0.139806E-17
58 -2.000000 -2.000000 2.000000 0.339572E-02 -0.102297E-17
59 -2.000000 2.000000 2.000000 0.339572E-02 -0.285284E-18
total cpu time spent up to now is 0.72 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7636 7.2810 7.2810 7.6257
! total energy = -14.44805526 Ry
Harris-Foulkes estimate = -14.44805526 Ry
estimated scf accuracy < 5.1E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.02150933 0.02150933 0.02150933
atom 2 type 1 force = -0.02150933 -0.02150933 -0.02150933
Total force = 0.052687 Total SCF correction = 0.000006
Entering Dynamics: iteration = 22
time = 0.0213 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.127011359 -0.127011359 -0.127011360
Si 0.127011359 0.127011359 0.127011360
kinetic energy (Ekin) = 0.00012233 Ry
temperature = 12.87644796 K
Ekin + Etot (const) = -14.44793293 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 0.75 secs
per-process dynamical memory: 1.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.32E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.75 secs
total energy = -14.44797267 Ry
Harris-Foulkes estimate = -14.44797267 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.35E-09, avg # of iterations = 2.0
52 2.000000 -2.000000 -2.000000 0.339610E-02 0.147715E-17
53 2.000000 2.000000 -2.000000 0.339610E-02 0.641918E-18
54 -2.000000 -2.000000 -2.000000 0.334830E-02 0.186068E-17
55 2.000000 -2.000000 2.000000 0.339610E-02 -0.334428E-18
56 -2.000000 2.000000 -2.000000 0.339610E-02 0.812594E-18
57 2.000000 2.000000 2.000000 0.334830E-02 -0.138429E-17
58 -2.000000 -2.000000 2.000000 0.339610E-02 -0.222483E-18
59 -2.000000 2.000000 2.000000 0.339610E-02 0.287887E-18
total cpu time spent up to now is 0.75 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
! total energy = -14.44797268 Ry
Harris-Foulkes estimate = -14.44797268 Ry
estimated scf accuracy < 7.8E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.02217758 0.02217758 0.02217758
atom 2 type 1 force = -0.02217758 -0.02217758 -0.02217758
Total force = 0.054324 Total SCF correction = 0.000011
Entering Dynamics: iteration = 23
time = 0.0223 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.127039222 -0.127039222 -0.127039222
Si 0.127039222 0.127039222 0.127039222
kinetic energy (Ekin) = 0.00004008 Ry
temperature = 4.21894569 K
Ekin + Etot (const) = -14.44793260 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 0.78 secs
per-process dynamical memory: 1.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.58E-10, avg # of iterations = 1.0
total cpu time spent up to now is 0.78 secs
total energy = -14.44793469 Ry
Harris-Foulkes estimate = -14.44793469 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.65E-10, avg # of iterations = 2.0
52 2.000000 -2.000000 -2.000000 0.339626E-02 0.129017E-17
53 2.000000 2.000000 -2.000000 0.339626E-02 0.431517E-18
54 -2.000000 -2.000000 -2.000000 0.334780E-02 0.159124E-17
55 2.000000 -2.000000 2.000000 0.339626E-02 -0.278255E-19
56 -2.000000 2.000000 -2.000000 0.339626E-02 0.417848E-18
57 2.000000 2.000000 2.000000 0.334780E-02 -0.120369E-17
58 -2.000000 -2.000000 2.000000 0.339626E-02 -0.179648E-19
59 -2.000000 2.000000 2.000000 0.339626E-02 0.106669E-18
total cpu time spent up to now is 0.78 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7638 7.2759 7.2759 7.6364
! total energy = -14.44793470 Ry
Harris-Foulkes estimate = -14.44793469 Ry
estimated scf accuracy < 1.6E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.02247325 0.02247326 0.02247326
atom 2 type 1 force = -0.02247325 -0.02247326 -0.02247326
Total force = 0.055048 Total SCF correction = 0.000005
Entering Dynamics: iteration = 24
time = 0.0232 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.127032589 -0.127032590 -0.127032590
Si 0.127032589 0.127032590 0.127032590
kinetic energy (Ekin) = 0.00000224 Ry
temperature = 0.23598481 K
Ekin + Etot (const) = -14.44793245 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 0.81 secs
per-process dynamical memory: 1.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.63E-11, avg # of iterations = 2.0
52 2.000000 -2.000000 -2.000000 0.339620E-02 0.202533E-17
53 2.000000 2.000000 -2.000000 0.339620E-02 0.378417E-19
54 -2.000000 -2.000000 -2.000000 0.334799E-02 0.256011E-17
55 2.000000 -2.000000 2.000000 0.339620E-02 0.463245E-18
56 -2.000000 2.000000 -2.000000 0.339620E-02 0.231019E-19
57 2.000000 2.000000 2.000000 0.334799E-02 -0.201719E-17
58 -2.000000 -2.000000 2.000000 0.339620E-02 0.376215E-18
59 -2.000000 2.000000 2.000000 0.339620E-02 -0.565795E-18
total cpu time spent up to now is 0.81 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7638 7.2762 7.2762 7.6356
! total energy = -14.44794378 Ry
Harris-Foulkes estimate = -14.44794378 Ry
estimated scf accuracy < 1.4E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.02239903 0.02239903 0.02239903
atom 2 type 1 force = -0.02239903 -0.02239903 -0.02239903
Total force = 0.054866 Total SCF correction = 0.000014
Entering Dynamics: iteration = 25
time = 0.0242 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126991576 -0.126991576 -0.126991576
Si 0.126991576 0.126991576 0.126991576
kinetic energy (Ekin) = 0.00001129 Ry
temperature = 1.18857882 K
Ekin + Etot (const) = -14.44793249 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 0.83 secs
per-process dynamical memory: 1.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.21E-10, avg # of iterations = 1.0
total cpu time spent up to now is 0.84 secs
total energy = -14.44799934 Ry
Harris-Foulkes estimate = -14.44799934 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.87E-10, avg # of iterations = 2.0
52 2.000000 -2.000000 -2.000000 0.339597E-02 0.311709E-17
53 2.000000 2.000000 -2.000000 0.339597E-02 0.463098E-18
54 -2.000000 -2.000000 -2.000000 0.334873E-02 0.288405E-17
55 2.000000 -2.000000 2.000000 0.339597E-02 0.114678E-18
56 -2.000000 2.000000 -2.000000 0.339597E-02 0.227182E-18
57 2.000000 2.000000 2.000000 0.334873E-02 -0.234025E-17
58 -2.000000 -2.000000 2.000000 0.339597E-02 -0.285188E-19
59 -2.000000 2.000000 2.000000 0.339597E-02 -0.170506E-17
total cpu time spent up to now is 0.84 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7637 7.2787 7.2787 7.6306
! total energy = -14.44799935 Ry
Harris-Foulkes estimate = -14.44799934 Ry
estimated scf accuracy < 3.9E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.02195469 0.02195469 0.02195470
atom 2 type 1 force = -0.02195469 -0.02195469 -0.02195470
Total force = 0.053778 Total SCF correction = 0.000015
Entering Dynamics: iteration = 26
time = 0.0252 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126916863 -0.126916863 -0.126916863
Si 0.126916863 0.126916863 0.126916863
kinetic energy (Ekin) = 0.00006662 Ry
temperature = 7.01195107 K
Ekin + Etot (const) = -14.44793273 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 0.87 secs
per-process dynamical memory: 1.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.93E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.87 secs
total energy = -14.44809770 Ry
Harris-Foulkes estimate = -14.44809771 Ry
estimated scf accuracy < 0.00000016 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.02E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.87 secs
total energy = -14.44809772 Ry
Harris-Foulkes estimate = -14.44809772 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.50E-10, avg # of iterations = 1.0
52 2.000000 -2.000000 -2.000000 0.339551E-02 0.385774E-17
53 2.000000 2.000000 -2.000000 0.339551E-02 -0.203149E-18
54 -2.000000 -2.000000 -2.000000 0.335012E-02 0.365430E-17
55 2.000000 -2.000000 2.000000 0.339551E-02 0.895381E-18
56 -2.000000 2.000000 -2.000000 0.339551E-02 -0.483639E-18
57 2.000000 2.000000 2.000000 0.335012E-02 -0.317086E-17
58 -2.000000 -2.000000 2.000000 0.339551E-02 0.587797E-18
59 -2.000000 2.000000 2.000000 0.339551E-02 -0.210876E-17
total cpu time spent up to now is 0.87 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7635 7.2830 7.2830 7.6217
! total energy = -14.44809772 Ry
Harris-Foulkes estimate = -14.44809772 Ry
estimated scf accuracy < 4.3E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.02115423 0.02115423 0.02115423
atom 2 type 1 force = -0.02115423 -0.02115423 -0.02115423
Total force = 0.051817 Total SCF correction = 0.000005
Entering Dynamics: iteration = 27
time = 0.0261 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126809679 -0.126809680 -0.126809680
Si 0.126809679 0.126809680 0.126809680
kinetic energy (Ekin) = 0.00016458 Ry
temperature = 17.32289613 K
Ekin + Etot (const) = -14.44793315 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 0.90 secs
per-process dynamical memory: 1.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.96E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.90 secs
total energy = -14.44823242 Ry
Harris-Foulkes estimate = -14.44823242 Ry
estimated scf accuracy < 0.00000032 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.05E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.90 secs
total energy = -14.44823245 Ry
Harris-Foulkes estimate = -14.44823244 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.93E-10, avg # of iterations = 1.0
52 2.000000 -2.000000 -2.000000 0.339486E-02 0.156807E-17
53 2.000000 2.000000 -2.000000 0.339486E-02 0.310287E-18
54 -2.000000 -2.000000 -2.000000 0.335212E-02 0.207913E-17
55 2.000000 -2.000000 2.000000 0.339486E-02 0.128874E-17
56 -2.000000 2.000000 -2.000000 0.339486E-02 -0.789492E-18
57 2.000000 2.000000 2.000000 0.335212E-02 -0.160833E-17
58 -2.000000 -2.000000 2.000000 0.339486E-02 0.251274E-20
59 -2.000000 2.000000 2.000000 0.339486E-02 -0.262007E-18
total cpu time spent up to now is 0.91 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7633 7.2892 7.2892 7.6090
! total energy = -14.44823245 Ry
Harris-Foulkes estimate = -14.44823245 Ry
estimated scf accuracy < 6.5E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.01999856 0.01999857 0.01999857
atom 2 type 1 force = -0.01999856 -0.01999857 -0.01999857
Total force = 0.048986 Total SCF correction = 0.000007
Entering Dynamics: iteration = 28
time = 0.0271 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126671799 -0.126671800 -0.126671800
Si 0.126671799 0.126671800 0.126671800
kinetic energy (Ekin) = 0.00029873 Ry
temperature = 31.44343690 K
Ekin + Etot (const) = -14.44793372 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 0.93 secs
per-process dynamical memory: 1.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.54E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.93 secs
total energy = -14.44839457 Ry
Harris-Foulkes estimate = -14.44839457 Ry
estimated scf accuracy < 0.00000053 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.69E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.93 secs
total energy = -14.44839463 Ry
Harris-Foulkes estimate = -14.44839461 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.85E-10, avg # of iterations = 1.0
52 2.000000 -2.000000 -2.000000 0.339403E-02 0.593325E-18
53 2.000000 2.000000 -2.000000 0.339403E-02 -0.439273E-18
54 -2.000000 -2.000000 -2.000000 0.335467E-02 0.202191E-17
55 2.000000 -2.000000 2.000000 0.339403E-02 0.797673E-18
56 -2.000000 2.000000 -2.000000 0.339403E-02 -0.394746E-18
57 2.000000 2.000000 2.000000 0.335467E-02 -0.151542E-17
58 -2.000000 -2.000000 2.000000 0.339403E-02 0.931329E-18
59 -2.000000 2.000000 2.000000 0.339403E-02 0.756648E-18
total cpu time spent up to now is 0.94 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7630 7.2972 7.2972 7.5926
! total energy = -14.44839463 Ry
Harris-Foulkes estimate = -14.44839463 Ry
estimated scf accuracy < 1.1E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.01850758 0.01850759 0.01850759
atom 2 type 1 force = -0.01850758 -0.01850759 -0.01850759
Total force = 0.045334 Total SCF correction = 0.000009
Entering Dynamics: iteration = 29
time = 0.0281 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126505511 -0.126505512 -0.126505512
Si 0.126505511 0.126505512 0.126505512
kinetic energy (Ekin) = 0.00046020 Ry
temperature = 48.43959488 K
Ekin + Etot (const) = -14.44793443 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 0.96 secs
per-process dynamical memory: 1.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 9.49E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.96 secs
total energy = -14.44857341 Ry
Harris-Foulkes estimate = -14.44857340 Ry
estimated scf accuracy < 0.00000078 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.71E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.97 secs
total energy = -14.44857349 Ry
Harris-Foulkes estimate = -14.44857346 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.07E-10, avg # of iterations = 1.0
52 2.000000 -2.000000 -2.000000 0.339303E-02 0.128192E-17
53 2.000000 2.000000 -2.000000 0.339303E-02 0.757507E-19
54 -2.000000 -2.000000 -2.000000 0.335773E-02 0.218786E-17
55 2.000000 -2.000000 2.000000 0.339303E-02 -0.347991E-18
56 -2.000000 2.000000 -2.000000 0.339303E-02 0.997087E-18
57 2.000000 2.000000 2.000000 0.335773E-02 -0.171646E-17
58 -2.000000 -2.000000 2.000000 0.339303E-02 0.450154E-18
59 -2.000000 2.000000 2.000000 0.339303E-02 0.128737E-18
total cpu time spent up to now is 0.97 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7627 7.3068 7.3068 7.5728
! total energy = -14.44857349 Ry
Harris-Foulkes estimate = -14.44857349 Ry
estimated scf accuracy < 1.5E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.01670244 0.01670245 0.01670245
atom 2 type 1 force = -0.01670244 -0.01670245 -0.01670245
Total force = 0.040912 Total SCF correction = 0.000011
Entering Dynamics: iteration = 30
time = 0.0290 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126313586 -0.126313586 -0.126313586
Si 0.126313586 0.126313586 0.126313586
kinetic energy (Ekin) = 0.00063826 Ry
temperature = 67.18262875 K
Ekin + Etot (const) = -14.44793522 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 0.99 secs
per-process dynamical memory: 1.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.31E-08, avg # of iterations = 1.0
total cpu time spent up to now is 1.00 secs
total energy = -14.44875696 Ry
Harris-Foulkes estimate = -14.44875697 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 1.00 secs
total energy = -14.44875708 Ry
Harris-Foulkes estimate = -14.44875705 Ry
estimated scf accuracy < 0.00000008 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.85E-10, avg # of iterations = 1.0
52 2.000000 -2.000000 -2.000000 0.339188E-02 0.142117E-17
53 2.000000 2.000000 -2.000000 0.339188E-02 0.167635E-17
54 -2.000000 -2.000000 -2.000000 0.336123E-02 0.157797E-17
55 2.000000 -2.000000 2.000000 0.339188E-02 0.338748E-19
56 -2.000000 2.000000 -2.000000 0.339188E-02 0.286266E-18
57 2.000000 2.000000 2.000000 0.336123E-02 -0.116546E-17
58 -2.000000 -2.000000 2.000000 0.339188E-02 -0.110426E-17
59 -2.000000 2.000000 2.000000 0.339188E-02 0.122059E-19
total cpu time spent up to now is 1.00 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7623 7.3180 7.3180 7.5500
! total energy = -14.44875709 Ry
Harris-Foulkes estimate = -14.44875709 Ry
estimated scf accuracy < 2.6E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.01460955 0.01460956 0.01460956
atom 2 type 1 force = -0.01460955 -0.01460956 -0.01460956
Total force = 0.035786 Total SCF correction = 0.000012
Entering Dynamics: iteration = 31
time = 0.0300 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.126099235 -0.126099236 -0.126099236
Si 0.126099235 0.126099236 0.126099236
kinetic energy (Ekin) = 0.00082103 Ry
temperature = 86.42007173 K
Ekin + Etot (const) = -14.44793606 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 1.02 secs
per-process dynamical memory: 1.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.63E-08, avg # of iterations = 1.0
total cpu time spent up to now is 1.03 secs
total energy = -14.44893291 Ry
Harris-Foulkes estimate = -14.44893292 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 1.03 secs
total energy = -14.44893306 Ry
Harris-Foulkes estimate = -14.44893301 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.23E-09, avg # of iterations = 1.0
52 2.000000 -2.000000 -2.000000 0.339061E-02 0.134013E-17
53 2.000000 2.000000 -2.000000 0.339061E-02 0.421788E-18
54 -2.000000 -2.000000 -2.000000 0.336510E-02 0.159324E-17
55 2.000000 -2.000000 2.000000 0.339061E-02 0.346609E-18
56 -2.000000 2.000000 -2.000000 0.339061E-02 0.144462E-18
57 2.000000 2.000000 2.000000 0.336510E-02 -0.100921E-17
58 -2.000000 -2.000000 2.000000 0.339061E-02 0.140306E-19
59 -2.000000 2.000000 2.000000 0.339061E-02 0.324949E-18
total cpu time spent up to now is 1.03 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7620 7.3305 7.3305 7.5246
! total energy = -14.44893306 Ry
Harris-Foulkes estimate = -14.44893306 Ry
estimated scf accuracy < 3.2E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.01225939 0.01225939 0.01225939
atom 2 type 1 force = -0.01225939 -0.01225939 -0.01225939
Total force = 0.030029 Total SCF correction = 0.000013
Entering Dynamics: iteration = 32
time = 0.0310 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.125866068 -0.125866068 -0.125866068
Si 0.125866068 0.125866068 0.125866068
kinetic energy (Ekin) = 0.00099618 Ry
temperature = 104.85615516 K
Ekin + Etot (const) = -14.44793688 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 1.06 secs
per-process dynamical memory: 1.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.93E-08, avg # of iterations = 1.0
total cpu time spent up to now is 1.06 secs
total energy = -14.44908927 Ry
Harris-Foulkes estimate = -14.44908928 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 1.06 secs
total energy = -14.44908945 Ry
Harris-Foulkes estimate = -14.44908939 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.46E-09, avg # of iterations = 1.0
52 2.000000 -2.000000 -2.000000 0.338924E-02 0.196358E-17
53 2.000000 2.000000 -2.000000 0.338924E-02 -0.429583E-18
54 -2.000000 -2.000000 -2.000000 0.336926E-02 0.285027E-17
55 2.000000 -2.000000 2.000000 0.338924E-02 -0.206870E-18
56 -2.000000 2.000000 -2.000000 0.338924E-02 0.566359E-18
57 2.000000 2.000000 2.000000 0.336926E-02 -0.237932E-17
58 -2.000000 -2.000000 2.000000 0.338924E-02 0.903776E-18
59 -2.000000 2.000000 2.000000 0.338924E-02 -0.604495E-18
total cpu time spent up to now is 1.07 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7617 7.3441 7.3441 7.4970
! total energy = -14.44908945 Ry
Harris-Foulkes estimate = -14.44908945 Ry
estimated scf accuracy < 3.7E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00968781 0.00968781 0.00968781
atom 2 type 1 force = -0.00968781 -0.00968781 -0.00968781
Total force = 0.023730 Total SCF correction = 0.000014
Entering Dynamics: iteration = 33
time = 0.0319 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.125618030 -0.125618030 -0.125618030
Si 0.125618030 0.125618030 0.125618030
kinetic energy (Ekin) = 0.00115180 Ry
temperature = 121.23679065 K
Ekin + Etot (const) = -14.44793765 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 1.09 secs
per-process dynamical memory: 1.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.18E-08, avg # of iterations = 1.0
total cpu time spent up to now is 1.09 secs
total energy = -14.44921528 Ry
Harris-Foulkes estimate = -14.44921528 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 1.10 secs
total energy = -14.44921548 Ry
Harris-Foulkes estimate = -14.44921542 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.66E-09, avg # of iterations = 1.0
52 2.000000 -2.000000 -2.000000 0.338779E-02 0.167167E-17
53 2.000000 2.000000 -2.000000 0.338779E-02 -0.114150E-17
54 -2.000000 -2.000000 -2.000000 0.337364E-02 0.273225E-17
55 2.000000 -2.000000 2.000000 0.338779E-02 0.903470E-18
56 -2.000000 2.000000 -2.000000 0.338779E-02 -0.447657E-18
57 2.000000 2.000000 2.000000 0.337364E-02 -0.220167E-17
58 -2.000000 -2.000000 2.000000 0.338779E-02 0.160424E-17
59 -2.000000 2.000000 2.000000 0.338779E-02 -0.216517E-18
total cpu time spent up to now is 1.10 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7615 7.3586 7.3586 7.4677
! total energy = -14.44921549 Ry
Harris-Foulkes estimate = -14.44921548 Ry
estimated scf accuracy < 4.1E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00693463 0.00693463 0.00693463
atom 2 type 1 force = -0.00693463 -0.00693463 -0.00693463
Total force = 0.016986 Total SCF correction = 0.000015
Entering Dynamics: iteration = 34
time = 0.0329 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.125359348 -0.125359348 -0.125359348
Si 0.125359348 0.125359348 0.125359348
kinetic energy (Ekin) = 0.00127718 Ry
temperature = 134.43406907 K
Ekin + Etot (const) = -14.44793830 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 1.12 secs
per-process dynamical memory: 1.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.36E-08, avg # of iterations = 1.0
total cpu time spent up to now is 1.12 secs
total energy = -14.44930213 Ry
Harris-Foulkes estimate = -14.44930212 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 1.13 secs
total energy = -14.44930234 Ry
Harris-Foulkes estimate = -14.44930227 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
52 2.000000 -2.000000 -2.000000 0.338630E-02 0.116794E-17
53 2.000000 2.000000 -2.000000 0.338630E-02 -0.168186E-18
54 -2.000000 -2.000000 -2.000000 0.337815E-02 0.289457E-17
55 2.000000 -2.000000 2.000000 0.338630E-02 -0.197373E-18
56 -2.000000 2.000000 -2.000000 0.338630E-02 0.592119E-18
57 2.000000 2.000000 2.000000 0.337815E-02 -0.236370E-17
58 -2.000000 -2.000000 2.000000 0.338630E-02 0.618047E-18
59 -2.000000 2.000000 2.000000 0.338630E-02 0.208888E-18
total cpu time spent up to now is 1.13 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7613 7.3738 7.3738 7.4372
! total energy = -14.44930235 Ry
Harris-Foulkes estimate = -14.44930234 Ry
estimated scf accuracy < 4.4E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00404368 0.00404368 0.00404368
atom 2 type 1 force = -0.00404368 -0.00404368 -0.00404368
Total force = 0.009905 Total SCF correction = 0.000016
Entering Dynamics: iteration = 35
time = 0.0339 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.125094459 -0.125094459 -0.125094459
Si 0.125094459 0.125094459 0.125094459
kinetic energy (Ekin) = 0.00136354 Ry
temperature = 143.52400869 K
Ekin + Etot (const) = -14.44793880 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 1.15 secs
per-process dynamical memory: 1.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.47E-08, avg # of iterations = 1.0
total cpu time spent up to now is 1.16 secs
total energy = -14.44934356 Ry
Harris-Foulkes estimate = -14.44934355 Ry
estimated scf accuracy < 0.00000198 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 1.16 secs
total energy = -14.44934379 Ry
Harris-Foulkes estimate = -14.44934371 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
52 2.000000 -2.000000 -2.000000 0.338478E-02 0.174752E-17
53 2.000000 2.000000 -2.000000 0.338478E-02 -0.200615E-19
54 -2.000000 -2.000000 -2.000000 0.338271E-02 0.235160E-17
55 2.000000 -2.000000 2.000000 0.338478E-02 -0.322099E-18
56 -2.000000 2.000000 -2.000000 0.338478E-02 0.809079E-18
57 2.000000 2.000000 2.000000 0.338271E-02 -0.177403E-17
58 -2.000000 -2.000000 2.000000 0.338478E-02 0.394026E-18
59 -2.000000 2.000000 2.000000 0.338478E-02 -0.889086E-19
total cpu time spent up to now is 1.16 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7612 7.3894 7.3894 7.4059
! total energy = -14.44934379 Ry
Harris-Foulkes estimate = -14.44934379 Ry
estimated scf accuracy < 4.5E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00106229 0.00106229 0.00106229
atom 2 type 1 force = -0.00106229 -0.00106229 -0.00106229
Total force = 0.002602 Total SCF correction = 0.000016
Entering Dynamics: iteration = 36
time = 0.0348 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.124827939 -0.124827939 -0.124827939
Si 0.124827939 0.124827939 0.124827939
kinetic energy (Ekin) = 0.00140467 Ry
temperature = 147.85301346 K
Ekin + Etot (const) = -14.44793912 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 1.19 secs
per-process dynamical memory: 1.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.50E-08, avg # of iterations = 1.0
total cpu time spent up to now is 1.19 secs
total energy = -14.44933640 Ry
Harris-Foulkes estimate = -14.44933638 Ry
estimated scf accuracy < 0.00000200 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.50E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.19 secs
total energy = -14.44933662 Ry
Harris-Foulkes estimate = -14.44933655 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.93E-09, avg # of iterations = 1.0
52 2.000000 -2.000000 -2.000000 0.338327E-02 0.159689E-17
53 2.000000 2.000000 -2.000000 0.338327E-02 -0.357981E-18
54 -2.000000 -2.000000 -2.000000 0.338723E-02 0.257992E-17
55 2.000000 -2.000000 2.000000 0.338327E-02 -0.145558E-17
56 -2.000000 2.000000 -2.000000 0.338327E-02 0.184215E-17
57 2.000000 2.000000 2.000000 0.338723E-02 -0.206976E-17
58 -2.000000 -2.000000 2.000000 0.338327E-02 0.656251E-18
59 -2.000000 2.000000 2.000000 0.338327E-02 -0.747119E-19
total cpu time spent up to now is 1.19 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7612 7.3746 7.4050 7.4050
! total energy = -14.44933663 Ry
Harris-Foulkes estimate = -14.44933663 Ry
estimated scf accuracy < 4.6E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00195932 -0.00195938 -0.00195940
atom 2 type 1 force = 0.00195932 0.00195938 0.00195940
Total force = 0.004799 Total SCF correction = 0.000016
Entering Dynamics: iteration = 37
time = 0.0358 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.124564427 -0.124564427 -0.124564427
Si 0.124564427 0.124564427 0.124564427
kinetic energy (Ekin) = 0.00139740 Ry
temperature = 147.08778820 K
Ekin + Etot (const) = -14.44793923 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 1.22 secs
per-process dynamical memory: 1.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.43E-08, avg # of iterations = 1.0
total cpu time spent up to now is 1.22 secs
total energy = -14.44928079 Ry
Harris-Foulkes estimate = -14.44928076 Ry
estimated scf accuracy < 0.00000194 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.43E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.23 secs
total energy = -14.44928101 Ry
Harris-Foulkes estimate = -14.44928094 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.89E-09, avg # of iterations = 1.0
52 2.000000 -2.000000 -2.000000 0.338180E-02 0.208709E-17
53 2.000000 2.000000 -2.000000 0.338180E-02 0.247897E-18
54 -2.000000 -2.000000 -2.000000 0.339165E-02 0.236667E-17
55 2.000000 -2.000000 2.000000 0.338180E-02 -0.609772E-18
56 -2.000000 2.000000 -2.000000 0.338180E-02 0.100688E-17
57 2.000000 2.000000 2.000000 0.339165E-02 -0.187971E-17
58 -2.000000 -2.000000 2.000000 0.338180E-02 0.356749E-18
59 -2.000000 2.000000 2.000000 0.338180E-02 -0.501738E-18
total cpu time spent up to now is 1.23 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7613 7.3436 7.4206 7.4206
! total energy = -14.44928101 Ry
Harris-Foulkes estimate = -14.44928101 Ry
estimated scf accuracy < 4.3E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00496869 -0.00496869 -0.00496869
atom 2 type 1 force = 0.00496869 0.00496869 0.00496869
Total force = 0.012171 Total SCF correction = 0.000015
Entering Dynamics: iteration = 38
time = 0.0368 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.124308541 -0.124308541 -0.124308541
Si 0.124308541 0.124308541 0.124308541
kinetic energy (Ekin) = 0.00134189 Ry
temperature = 141.24486930 K
Ekin + Etot (const) = -14.44793912 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 1.25 secs
per-process dynamical memory: 1.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.28E-08, avg # of iterations = 1.0
total cpu time spent up to now is 1.26 secs
total energy = -14.44918027 Ry
Harris-Foulkes estimate = -14.44918024 Ry
estimated scf accuracy < 0.00000183 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.29E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.26 secs
total energy = -14.44918048 Ry
Harris-Foulkes estimate = -14.44918041 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.79E-09, avg # of iterations = 1.0
52 2.000000 -2.000000 -2.000000 0.338038E-02 0.210628E-17
53 2.000000 2.000000 -2.000000 0.338038E-02 0.972954E-18
54 -2.000000 -2.000000 -2.000000 0.339587E-02 0.335285E-17
55 2.000000 -2.000000 2.000000 0.338038E-02 0.339418E-19
56 -2.000000 2.000000 -2.000000 0.338038E-02 0.303195E-18
57 2.000000 2.000000 2.000000 0.339587E-02 -0.284930E-17
58 -2.000000 -2.000000 2.000000 0.338038E-02 -0.633803E-18
59 -2.000000 2.000000 2.000000 0.338038E-02 -0.100624E-17
total cpu time spent up to now is 1.26 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7615 7.3136 7.4357 7.4357
! total energy = -14.44918048 Ry
Harris-Foulkes estimate = -14.44918048 Ry
estimated scf accuracy < 4.0E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00791211 -0.00791211 -0.00791211
atom 2 type 1 force = 0.00791211 0.00791211 0.00791211
Total force = 0.019381 Total SCF correction = 0.000015
Entering Dynamics: iteration = 39
time = 0.0377 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.124064800 -0.124064801 -0.124064801
Si 0.124064800 0.124064801 0.124064801
kinetic energy (Ekin) = 0.00124167 Ry
temperature = 130.69633097 K
Ekin + Etot (const) = -14.44793881 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 1.28 secs
per-process dynamical memory: 1.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.07E-08, avg # of iterations = 1.0
total cpu time spent up to now is 1.29 secs
total energy = -14.44904160 Ry
Harris-Foulkes estimate = -14.44904157 Ry
estimated scf accuracy < 0.00000166 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.07E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.29 secs
total energy = -14.44904179 Ry
Harris-Foulkes estimate = -14.44904172 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.63E-09, avg # of iterations = 1.0
52 2.000000 -2.000000 -2.000000 0.337904E-02 0.153714E-17
53 2.000000 2.000000 -2.000000 0.337904E-02 0.137769E-19
54 -2.000000 -2.000000 -2.000000 0.339985E-02 0.303478E-17
55 2.000000 -2.000000 2.000000 0.337904E-02 -0.698568E-19
56 -2.000000 2.000000 -2.000000 0.337904E-02 0.473417E-18
57 2.000000 2.000000 2.000000 0.339985E-02 -0.245133E-17
58 -2.000000 -2.000000 2.000000 0.337904E-02 0.497736E-18
59 -2.000000 2.000000 2.000000 0.337904E-02 -0.297261E-18
total cpu time spent up to now is 1.29 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7618 7.2851 7.4501 7.4501
! total energy = -14.44904179 Ry
Harris-Foulkes estimate = -14.44904179 Ry
estimated scf accuracy < 3.6E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.01073547 -0.01073546 -0.01073546
atom 2 type 1 force = 0.01073547 0.01073546 0.01073546
Total force = 0.026296 Total SCF correction = 0.000014
Entering Dynamics: iteration = 40
time = 0.0387 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123837538 -0.123837538 -0.123837538
Si 0.123837538 0.123837538 0.123837538
kinetic energy (Ekin) = 0.00110348 Ry
temperature = 116.15042077 K
Ekin + Etot (const) = -14.44793831 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 1.32 secs
per-process dynamical memory: 1.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.79E-08, avg # of iterations = 1.0
total cpu time spent up to now is 1.32 secs
total energy = -14.44887432 Ry
Harris-Foulkes estimate = -14.44887428 Ry
estimated scf accuracy < 0.00000144 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.79E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.32 secs
total energy = -14.44887447 Ry
Harris-Foulkes estimate = -14.44887442 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.42E-09, avg # of iterations = 1.0
52 2.000000 -2.000000 -2.000000 0.337781E-02 0.164288E-17
53 2.000000 2.000000 -2.000000 0.337781E-02 0.534893E-18
54 -2.000000 -2.000000 -2.000000 0.340351E-02 0.143039E-17
55 2.000000 -2.000000 2.000000 0.337781E-02 -0.276506E-20
56 -2.000000 2.000000 -2.000000 0.337781E-02 0.539636E-18
57 2.000000 2.000000 2.000000 0.340351E-02 -0.947529E-18
58 -2.000000 -2.000000 2.000000 0.337781E-02 -0.676575E-19
59 -2.000000 2.000000 2.000000 0.337781E-02 -0.128853E-18
total cpu time spent up to now is 1.33 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7621 7.2585 7.4636 7.4636
! total energy = -14.44887448 Ry
Harris-Foulkes estimate = -14.44887447 Ry
estimated scf accuracy < 3.0E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.01338543 -0.01338543 -0.01338543
atom 2 type 1 force = 0.01338543 0.01338543 0.01338543
Total force = 0.032787 Total SCF correction = 0.000013
Entering Dynamics: iteration = 41
time = 0.0397 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123630821 -0.123630821 -0.123630821
Si 0.123630821 0.123630821 0.123630821
kinetic energy (Ekin) = 0.00093682 Ry
temperature = 98.60763089 K
Ekin + Etot (const) = -14.44793766 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 1.35 secs
per-process dynamical memory: 1.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.48E-08, avg # of iterations = 1.0
total cpu time spent up to now is 1.35 secs
total energy = -14.44869011 Ry
Harris-Foulkes estimate = -14.44869007 Ry
estimated scf accuracy < 0.00000119 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.48E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.36 secs
total energy = -14.44869024 Ry
Harris-Foulkes estimate = -14.44869019 Ry
estimated scf accuracy < 0.00000009 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.18E-09, avg # of iterations = 1.0
52 2.000000 -2.000000 -2.000000 0.337670E-02 -0.172713E-18
53 2.000000 2.000000 -2.000000 0.337670E-02 -0.882262E-18
54 -2.000000 -2.000000 -2.000000 0.340679E-02 0.159824E-17
55 2.000000 -2.000000 2.000000 0.337670E-02 0.963130E-18
56 -2.000000 2.000000 -2.000000 0.337670E-02 -0.503226E-18
57 2.000000 2.000000 2.000000 0.340679E-02 -0.117985E-17
58 -2.000000 -2.000000 2.000000 0.337670E-02 0.134008E-17
59 -2.000000 2.000000 2.000000 0.337670E-02 0.157463E-17
total cpu time spent up to now is 1.36 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7625 7.2344 7.4759 7.4759
! total energy = -14.44869024 Ry
Harris-Foulkes estimate = -14.44869024 Ry
estimated scf accuracy < 2.5E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.01581065 -0.01581065 -0.01581065
atom 2 type 1 force = 0.01581065 0.01581065 0.01581065
Total force = 0.038728 Total SCF correction = 0.000012
Entering Dynamics: iteration = 42
time = 0.0406 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123448373 -0.123448373 -0.123448373
Si 0.123448373 0.123448373 0.123448373
kinetic energy (Ekin) = 0.00075333 Ry
temperature = 79.29393374 K
Ekin + Etot (const) = -14.44793691 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 1.38 secs
per-process dynamical memory: 1.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.15E-08, avg # of iterations = 1.0
total cpu time spent up to now is 1.39 secs
total energy = -14.44850201 Ry
Harris-Foulkes estimate = -14.44850199 Ry
estimated scf accuracy < 0.00000092 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.15E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.39 secs
total energy = -14.44850211 Ry
Harris-Foulkes estimate = -14.44850208 Ry
estimated scf accuracy < 0.00000007 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.20E-10, avg # of iterations = 1.0
52 2.000000 -2.000000 -2.000000 0.337573E-02 0.100844E-17
53 2.000000 2.000000 -2.000000 0.337573E-02 -0.110886E-17
54 -2.000000 -2.000000 -2.000000 0.340966E-02 0.224132E-17
55 2.000000 -2.000000 2.000000 0.337573E-02 0.187901E-18
56 -2.000000 2.000000 -2.000000 0.337573E-02 0.118702E-18
57 2.000000 2.000000 2.000000 0.340966E-02 -0.167212E-17
58 -2.000000 -2.000000 2.000000 0.337573E-02 0.163673E-17
59 -2.000000 2.000000 2.000000 0.337573E-02 0.542234E-18
total cpu time spent up to now is 1.39 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7628 7.2132 7.4867 7.4867
! total energy = -14.44850212 Ry
Harris-Foulkes estimate = -14.44850212 Ry
estimated scf accuracy < 1.9E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.01796294 -0.01796293 -0.01796293
atom 2 type 1 force = 0.01796294 0.01796293 0.01796293
Total force = 0.044000 Total SCF correction = 0.000010
Entering Dynamics: iteration = 43
time = 0.0416 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123293497 -0.123293497 -0.123293497
Si 0.123293497 0.123293497 0.123293497
kinetic energy (Ekin) = 0.00056599 Ry
temperature = 59.57555019 K
Ekin + Etot (const) = -14.44793612 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 1.42 secs
per-process dynamical memory: 1.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.99E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.42 secs
total energy = -14.44832349 Ry
Harris-Foulkes estimate = -14.44832346 Ry
estimated scf accuracy < 0.00000065 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.16E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.42 secs
total energy = -14.44832355 Ry
Harris-Foulkes estimate = -14.44832353 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.34E-10, avg # of iterations = 1.0
52 2.000000 -2.000000 -2.000000 0.337491E-02 0.213924E-17
53 2.000000 2.000000 -2.000000 0.337491E-02 -0.331528E-18
54 -2.000000 -2.000000 -2.000000 0.341207E-02 0.291356E-17
55 2.000000 -2.000000 2.000000 0.337491E-02 0.122768E-18
56 -2.000000 2.000000 -2.000000 0.337491E-02 0.328955E-18
57 2.000000 2.000000 2.000000 0.341207E-02 -0.239371E-17
58 -2.000000 -2.000000 2.000000 0.337491E-02 0.832870E-18
59 -2.000000 2.000000 2.000000 0.337491E-02 -0.782690E-18
total cpu time spent up to now is 1.42 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7632 7.1951 7.4959 7.4959
! total energy = -14.44832355 Ry
Harris-Foulkes estimate = -14.44832355 Ry
estimated scf accuracy < 1.0E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.01979906 -0.01979906 -0.01979906
atom 2 type 1 force = 0.01979906 0.01979906 0.01979906
Total force = 0.048498 Total SCF correction = 0.000010
Entering Dynamics: iteration = 44
time = 0.0426 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123169011 -0.123169011 -0.123169012
Si 0.123169011 0.123169011 0.123169012
kinetic energy (Ekin) = 0.00038820 Ry
temperature = 40.86079562 K
Ekin + Etot (const) = -14.44793536 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 1.45 secs
per-process dynamical memory: 1.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.16E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.45 secs
total energy = -14.44816737 Ry
Harris-Foulkes estimate = -14.44816734 Ry
estimated scf accuracy < 0.00000042 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.27E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.45 secs
total energy = -14.44816741 Ry
Harris-Foulkes estimate = -14.44816739 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.11E-10, avg # of iterations = 1.0
52 2.000000 -2.000000 -2.000000 0.337426E-02 0.189909E-17
53 2.000000 2.000000 -2.000000 0.337426E-02 0.249086E-18
54 -2.000000 -2.000000 -2.000000 0.341399E-02 0.296325E-17
55 2.000000 -2.000000 2.000000 0.337426E-02 -0.618587E-18
56 -2.000000 2.000000 -2.000000 0.337426E-02 0.100688E-17
57 2.000000 2.000000 2.000000 0.341399E-02 -0.246322E-17
58 -2.000000 -2.000000 2.000000 0.337426E-02 0.281206E-18
59 -2.000000 2.000000 2.000000 0.337426E-02 -0.407640E-18
total cpu time spent up to now is 1.46 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7635 7.1806 7.5033 7.5033
! total energy = -14.44816741 Ry
Harris-Foulkes estimate = -14.44816741 Ry
estimated scf accuracy < 6.5E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.02128038 -0.02128038 -0.02128038
atom 2 type 1 force = 0.02128038 0.02128038 0.02128038
Total force = 0.052126 Total SCF correction = 0.000008
Entering Dynamics: iteration = 45
time = 0.0435 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123077190 -0.123077190 -0.123077190
Si 0.123077190 0.123077190 0.123077190
kinetic energy (Ekin) = 0.00023273 Ry
temperature = 24.49710306 K
Ekin + Etot (const) = -14.44793467 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 1.48 secs
per-process dynamical memory: 1.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.80E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.48 secs
total energy = -14.44804498 Ry
Harris-Foulkes estimate = -14.44804497 Ry
estimated scf accuracy < 0.00000023 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.86E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.49 secs
total energy = -14.44804500 Ry
Harris-Foulkes estimate = -14.44804499 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.24E-10, avg # of iterations = 1.0
52 2.000000 -2.000000 -2.000000 0.337378E-02 0.214612E-17
53 2.000000 2.000000 -2.000000 0.337378E-02 0.909671E-18
54 -2.000000 -2.000000 -2.000000 0.341540E-02 0.195842E-17
55 2.000000 -2.000000 2.000000 0.337378E-02 0.364962E-18
56 -2.000000 2.000000 -2.000000 0.337378E-02 0.108480E-18
57 2.000000 2.000000 2.000000 0.341540E-02 -0.142240E-17
58 -2.000000 -2.000000 2.000000 0.337378E-02 -0.483848E-18
59 -2.000000 2.000000 2.000000 0.337378E-02 -0.696457E-18
total cpu time spent up to now is 1.49 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7637 7.1700 7.5088 7.5088
! total energy = -14.44804500 Ry
Harris-Foulkes estimate = -14.44804500 Ry
estimated scf accuracy < 3.5E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.02237621 -0.02237621 -0.02237621
atom 2 type 1 force = 0.02237621 0.02237621 0.02237621
Total force = 0.054810 Total SCF correction = 0.000006
Entering Dynamics: iteration = 46
time = 0.0445 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123019714 -0.123019715 -0.123019715
Si 0.123019714 0.123019715 0.123019715
kinetic energy (Ekin) = 0.00011087 Ry
temperature = 11.67008264 K
Ekin + Etot (const) = -14.44793413 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 1.51 secs
per-process dynamical memory: 1.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.10E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.52 secs
total energy = -14.44796524 Ry
Harris-Foulkes estimate = -14.44796523 Ry
estimated scf accuracy < 0.00000009 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.12E-09, avg # of iterations = 2.0
52 2.000000 -2.000000 -2.000000 0.337348E-02 0.200057E-17
53 2.000000 2.000000 -2.000000 0.337348E-02 0.122662E-17
54 -2.000000 -2.000000 -2.000000 0.341631E-02 0.262250E-17
55 2.000000 -2.000000 2.000000 0.337348E-02 -0.464628E-18
56 -2.000000 2.000000 -2.000000 0.337348E-02 0.986865E-18
57 2.000000 2.000000 2.000000 0.341631E-02 -0.220456E-17
58 -2.000000 -2.000000 2.000000 0.337348E-02 -0.850879E-18
59 -2.000000 2.000000 2.000000 0.337348E-02 -0.420578E-18
total cpu time spent up to now is 1.52 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7639 7.1633 7.5122 7.5122
! total energy = -14.44796525 Ry
Harris-Foulkes estimate = -14.44796524 Ry
estimated scf accuracy < 7.0E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.02306712 -0.02306712 -0.02306712
atom 2 type 1 force = 0.02306712 0.02306712 0.02306712
Total force = 0.056503 Total SCF correction = 0.000009
Entering Dynamics: iteration = 47
time = 0.0455 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.122997646 -0.122997646 -0.122997646
Si 0.122997646 0.122997646 0.122997646
kinetic energy (Ekin) = 0.00003147 Ry
temperature = 3.31273445 K
Ekin + Etot (const) = -14.44793378 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 1.54 secs
per-process dynamical memory: 1.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.57E-10, avg # of iterations = 1.0
total cpu time spent up to now is 1.55 secs
total energy = -14.44793398 Ry
Harris-Foulkes estimate = -14.44793398 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.60E-10, avg # of iterations = 2.0
52 2.000000 -2.000000 -2.000000 0.337337E-02 -0.100321E-18
53 2.000000 2.000000 -2.000000 0.337337E-02 -0.467206E-18
54 -2.000000 -2.000000 -2.000000 0.341661E-02 0.157528E-17
55 2.000000 -2.000000 2.000000 0.337337E-02 0.181916E-17
56 -2.000000 2.000000 -2.000000 0.337337E-02 -0.138161E-17
57 2.000000 2.000000 2.000000 0.341661E-02 -0.108362E-17
58 -2.000000 -2.000000 2.000000 0.337337E-02 0.915589E-18
59 -2.000000 2.000000 2.000000 0.337337E-02 0.135024E-17
total cpu time spent up to now is 1.55 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7639 7.1607 7.5135 7.5135
! total energy = -14.44793398 Ry
Harris-Foulkes estimate = -14.44793398 Ry
estimated scf accuracy < 1.0E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.02332845 -0.02332845 -0.02332845
atom 2 type 1 force = 0.02332845 0.02332845 0.02332845
Total force = 0.057143 Total SCF correction = 0.000004
Entering Dynamics: iteration = 48
time = 0.0464 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123011385 -0.123011385 -0.123011385
Si 0.123011385 0.123011385 0.123011385
kinetic energy (Ekin) = 0.00000035 Ry
temperature = 0.03632410 K
Ekin + Etot (const) = -14.44793364 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 1.57 secs
per-process dynamical memory: 1.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.42E-11, avg # of iterations = 2.0
52 2.000000 -2.000000 -2.000000 0.337347E-02 0.154354E-17
53 2.000000 2.000000 -2.000000 0.337347E-02 -0.148511E-17
54 -2.000000 -2.000000 -2.000000 0.341631E-02 0.204442E-17
55 2.000000 -2.000000 2.000000 0.337347E-02 0.343967E-18
56 -2.000000 2.000000 -2.000000 0.337347E-02 0.138289E-18
57 2.000000 2.000000 2.000000 0.341631E-02 -0.161032E-17
58 -2.000000 -2.000000 2.000000 0.337347E-02 0.194392E-17
59 -2.000000 2.000000 2.000000 0.337347E-02 -0.363194E-18
total cpu time spent up to now is 1.58 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7639 7.1622 7.5128 7.5128
! total energy = -14.44795349 Ry
Harris-Foulkes estimate = -14.44795349 Ry
estimated scf accuracy < 5.3E-09 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.02315995 -0.02315995 -0.02315995
atom 2 type 1 force = 0.02315995 0.02315995 0.02315995
Total force = 0.056730 Total SCF correction = 0.000024
Entering Dynamics: iteration = 49
time = 0.0474 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123060674 -0.123060674 -0.123060674
Si 0.123060674 0.123060674 0.123060674
kinetic energy (Ekin) = 0.00001976 Ry
temperature = 2.07986762 K
Ekin + Etot (const) = -14.44793373 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 1.60 secs
per-process dynamical memory: 1.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.23E-10, avg # of iterations = 1.0
total cpu time spent up to now is 1.61 secs
total energy = -14.44802232 Ry
Harris-Foulkes estimate = -14.44802232 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.93E-10, avg # of iterations = 2.0
52 2.000000 -2.000000 -2.000000 0.337370E-02 0.270404E-17
53 2.000000 2.000000 -2.000000 0.337370E-02 0.153841E-18
54 -2.000000 -2.000000 -2.000000 0.341561E-02 0.340047E-17
55 2.000000 -2.000000 2.000000 0.337370E-02 0.873661E-18
56 -2.000000 2.000000 -2.000000 0.337370E-02 -0.352057E-18
57 2.000000 2.000000 2.000000 0.341561E-02 -0.289325E-17
58 -2.000000 -2.000000 2.000000 0.337370E-02 0.223621E-18
59 -2.000000 2.000000 2.000000 0.337370E-02 -0.125733E-17
total cpu time spent up to now is 1.61 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7638 7.1682 7.5097 7.5097
! total energy = -14.44802233 Ry
Harris-Foulkes estimate = -14.44802233 Ry
estimated scf accuracy < 5.7E-09 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.02256575 -0.02256575 -0.02256575
atom 2 type 1 force = 0.02256575 0.02256575 0.02256575
Total force = 0.055275 Total SCF correction = 0.000016
Entering Dynamics: iteration = 50
time = 0.0484 pico-seconds
ATOMIC_POSITIONS (alat)
Si -0.123144599 -0.123144599 -0.123144599
Si 0.123144599 0.123144599 0.123144599
kinetic energy (Ekin) = 0.00008827 Ry
temperature = 9.29122116 K
Ekin + Etot (const) = -14.44793406 Ry
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
second order wave-functions extrapolation
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 1.61 secs
per-process dynamical memory: 1.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.34E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.62 secs
total energy = -14.44813544 Ry
Harris-Foulkes estimate = -14.44813544 Ry
estimated scf accuracy < 0.00000019 Ry
iteration # 2 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.44E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.62 secs
total energy = -14.44813546 Ry
Harris-Foulkes estimate = -14.44813546 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 3 ecut= 8.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.97E-10, avg # of iterations = 1.0
52 2.000000 -2.000000 -2.000000 0.337414E-02 0.383073E-17
53 2.000000 2.000000 -2.000000 0.337414E-02 0.211572E-18
54 -2.000000 -2.000000 -2.000000 0.341433E-02 0.348444E-17
55 2.000000 -2.000000 2.000000 0.337414E-02 0.150660E-18
56 -2.000000 2.000000 -2.000000 0.337414E-02 0.388573E-18
57 2.000000 2.000000 2.000000 0.341433E-02 -0.299527E-17
58 -2.000000 -2.000000 2.000000 0.337414E-02 0.239353E-18
59 -2.000000 2.000000 2.000000 0.337414E-02 -0.235237E-17
total cpu time spent up to now is 1.62 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
-4.7636 7.1779 7.5047 7.5047
! total energy = -14.44813546 Ry
Harris-Foulkes estimate = -14.44813546 Ry
estimated scf accuracy < 4.1E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.02156657 -0.02156656 -0.02156656
atom 2 type 1 force = 0.02156657 0.02156656 0.02156656
Total force = 0.052827 Total SCF correction = 0.000005
The maximum number of steps has been reached.
End of molecular dynamics calculation
diffusion coefficients :
atom 1 D = 0.00000000 cm^2/s
atom 2 D = 0.00000000 cm^2/s
< D > = 0.00000000 cm^2/s
Writing output data file pwscf.save
PWSCF : 1.64s CPU time, 1.82s wall time
init_run : 0.02s CPU
electrons : 0.43s CPU ( 51 calls, 0.009 s avg)
update_pot : 0.10s CPU ( 50 calls, 0.002 s avg)
forces : 0.03s CPU ( 51 calls, 0.001 s avg)
Called by init_run:
wfcinit : 0.00s CPU
potinit : 0.00s CPU
Called by electrons:
c_bands : 0.21s CPU ( 195 calls, 0.001 s avg)
sum_band : 0.06s CPU ( 195 calls, 0.000 s avg)
v_of_rho : 0.10s CPU ( 196 calls, 0.001 s avg)
mix_rho : 0.02s CPU ( 195 calls, 0.000 s avg)
Called by c_bands:
init_us_2 : 0.01s CPU ( 391 calls, 0.000 s avg)
cegterg : 0.20s CPU ( 195 calls, 0.001 s avg)
Called by *egterg:
h_psi : 0.17s CPU ( 475 calls, 0.000 s avg)
g_psi : 0.00s CPU ( 279 calls, 0.000 s avg)
cdiaghg : 0.01s CPU ( 374 calls, 0.000 s avg)
Called by h_psi:
add_vuspsi : 0.00s CPU ( 475 calls, 0.000 s avg)
General routines
calbec : 0.00s CPU ( 575 calls, 0.000 s avg)
cft3 : 0.06s CPU ( 790 calls, 0.000 s avg)
cft3s : 0.18s CPU ( 4150 calls, 0.000 s avg)
davcio : 0.00s CPU ( 440 calls, 0.000 s avg)
Reference in New Issue View Git Blame Copy Permalink