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Program PWSCF v.4.0cvs starts ...
Today is 23Nov2007 at 10:34:51
Ultrasoft (Vanderbilt) Pseudopotentials and 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
gamma-point specific algorithms are used
bravais-lattice index = 1
lattice parameter (a_0) = 14.0000 a.u.
unit-cell volume = 2744.0000 (a.u.)^3
number of atoms/cell = 10
number of atomic types = 2
number of electrons = 22.00
number of Kohn-Sham states= 11
kinetic-energy cutoff = 12.0000 Ry
charge density cutoff = 48.0000 Ry
convergence threshold = 1.0E-07
mixing beta = 0.4000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC (1100)
nstep = 10
celldm(1)= 14.000000 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) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for H read from file H.vbc.UPF
Pseudo is Norm-conserving, Zval = 1.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 131 points, 0 beta functions with:
PseudoPot. # 2 for Si read from file Si.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
H 1.00 1.00000 H ( 1.00)
Si 4.00 1.00000 Si( 1.00)
No symmetry!
Cartesian axes
site n. atom positions (a_0 units)
1 H tau( 1) = ( -0.2892471 0.3122615 0.0000001 )
2 H tau( 2) = ( 0.2892471 0.3122612 -0.0000000 )
3 H tau( 3) = ( -0.2462233 -0.2354223 0.1688006 )
4 H tau( 4) = ( 0.2462236 -0.2354226 0.1688003 )
5 H tau( 5) = ( -0.2462241 -0.2354227 -0.1688002 )
6 H tau( 6) = ( 0.2462241 -0.2354231 -0.1688001 )
7 Si tau( 7) = ( -0.1460291 0.1619228 -0.0000001 )
8 Si tau( 8) = ( 0.1460292 0.1619231 -0.0000002 )
9 Si tau( 9) = ( -0.1609255 -0.1518207 -0.0000001 )
10 Si tau( 10) = ( 0.1609252 -0.1518200 -0.0000001 )
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 = 238.3074 ( 7758 G-vectors) FFT grid: ( 32, 32, 32)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.16 Mb ( 968, 11)
NL pseudopotentials 0.24 Mb ( 968, 16)
Each V/rho on FFT grid 0.50 Mb ( 32768)
Each G-vector array 0.06 Mb ( 7758)
G-vector shells 0.00 Mb ( 202)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.32 Mb ( 968, 44)
Each subspace H/S matrix 0.01 Mb ( 44, 44)
Each <psi_i|beta_j> matrix 0.00 Mb ( 16, 11)
Arrays for rho mixing 4.00 Mb ( 32768, 8)
Initial potential from superposition of free atoms
Check: negative starting charge= -0.006126
starting charge 21.99786, renormalised to 22.00000
negative rho (up, down): 0.613E-02 0.000E+00
Starting wfc are 22 atomic wfcs
calculation of the mean force
total cpu time spent up to now is 0.23 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
negative rho (up, down): 0.329E-02 0.000E+00
total cpu time spent up to now is 0.34 secs
total energy = -37.93426922 Ry
Harris-Foulkes estimate = -38.08017628 Ry
estimated scf accuracy < 0.42397223 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.93E-03, avg # of iterations = 2.0
negative rho (up, down): 0.890E-03 0.000E+00
total cpu time spent up to now is 0.43 secs
total energy = -37.94024203 Ry
Harris-Foulkes estimate = -37.96587732 Ry
estimated scf accuracy < 0.07831508 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 3.56E-04, avg # of iterations = 2.0
negative rho (up, down): 0.294E-04 0.000E+00
total cpu time spent up to now is 0.52 secs
total energy = -37.94252905 Ry
Harris-Foulkes estimate = -37.94547827 Ry
estimated scf accuracy < 0.00834929 Ry
iteration # 4 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 3.80E-05, avg # of iterations = 2.0
negative rho (up, down): 0.217E-04 0.000E+00
total cpu time spent up to now is 0.62 secs
total energy = -37.94394288 Ry
Harris-Foulkes estimate = -37.94423987 Ry
estimated scf accuracy < 0.00080014 Ry
iteration # 5 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 3.64E-06, avg # of iterations = 2.0
negative rho (up, down): 0.848E-07 0.000E+00
total cpu time spent up to now is 0.72 secs
total energy = -37.94398147 Ry
Harris-Foulkes estimate = -37.94403421 Ry
estimated scf accuracy < 0.00017881 Ry
iteration # 6 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 8.13E-07, avg # of iterations = 2.0
total cpu time spent up to now is 0.82 secs
total energy = -37.94401029 Ry
Harris-Foulkes estimate = -37.94402279 Ry
estimated scf accuracy < 0.00002503 Ry
iteration # 7 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.14E-07, avg # of iterations = 2.0
total cpu time spent up to now is 0.93 secs
total energy = -37.94401657 Ry
Harris-Foulkes estimate = -37.94401827 Ry
estimated scf accuracy < 0.00000513 Ry
iteration # 8 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 2.33E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.03 secs
total energy = -37.94401728 Ry
Harris-Foulkes estimate = -37.94401742 Ry
estimated scf accuracy < 0.00000047 Ry
iteration # 9 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 2.16E-09, avg # of iterations = 3.0
total cpu time spent up to now is 1.15 secs
total energy = -37.94401733 Ry
Harris-Foulkes estimate = -37.94401744 Ry
estimated scf accuracy < 0.00000024 Ry
iteration # 10 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.10E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.24 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.4863 -10.1030 -10.0742 -8.3789 -7.1836 -6.4773 -5.6873 -4.8840
-4.8586 -4.6539 -3.0064
! total energy = -37.94401736 Ry
Harris-Foulkes estimate = -37.94401736 Ry
estimated scf accuracy < 0.00000001 Ry
convergence has been achieved in 10 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00025876 -0.00013160 -0.00000000
atom 2 type 1 force = 0.00026006 -0.00013016 0.00000002
atom 3 type 1 force = -0.00022378 -0.00051734 -0.00107915
atom 4 type 1 force = 0.00022300 -0.00051643 -0.00107999
atom 5 type 1 force = -0.00022373 -0.00051736 0.00107894
atom 6 type 1 force = 0.00022289 -0.00051631 0.00108007
atom 7 type 2 force = -0.00237768 0.00458690 -0.00000007
atom 8 type 2 force = 0.00237609 0.00458601 -0.00000007
atom 9 type 2 force = -0.00365940 -0.00342018 0.00000033
atom 10 type 2 force = 0.00366132 -0.00342351 -0.00000006
Total force = 0.010473 Total SCF correction = 0.000131
Constrained forces (Ry/au):
atom 1 type 1 force = -0.00025876 -0.00013160 -0.00000000
atom 2 type 1 force = 0.00026006 -0.00013016 0.00000002
atom 3 type 1 force = -0.00022378 -0.00051734 -0.00107915
atom 4 type 1 force = 0.00022300 -0.00051643 -0.00107999
atom 5 type 1 force = -0.00022373 -0.00051736 0.00107894
atom 6 type 1 force = 0.00022289 -0.00051631 0.00108007
atom 7 type 2 force = -0.00256488 0.00064428 -0.00000007
atom 8 type 2 force = 0.00256334 0.00064207 -0.00000007
atom 9 type 2 force = 0.00000093 0.00052245 0.00000033
atom 10 type 2 force = 0.00000093 0.00052042 -0.00000006
Total force = 0.004541
Damped Dynamics Calculation
Entering Dynamics: iteration = 1
ATOMIC_POSITIONS (angstrom)
H -2.142915670 2.313366145 0.000000935
H 2.142915476 2.313364075 -0.000000354
H -1.824170125 -1.744189210 1.250414991
H 1.824171640 -1.744191348 1.250412931
H -1.824175972 -1.744192269 -1.250412234
H 1.824175752 -1.744194853 -1.250411580
Si -1.082189118 1.199685950 -0.000000968
Si 1.082189708 1.199688036 -0.000001566
Si -1.192213136 -1.124692861 -0.000001047
Si 1.192211447 -1.124687663 -0.000001108
MEAN-FORCE ESTIMATE -0.000987 -0.000987 -0.000868
Check: negative starting charge= -0.006126
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge= -0.006125
total cpu time spent up to now is 1.38 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
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 = 2.54E-10, avg # of iterations = 3.0
total cpu time spent up to now is 1.54 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.4859 -10.1029 -10.0750 -8.3805 -7.1843 -6.4771 -5.6872 -4.8835
-4.8599 -4.6544 -3.0058
! total energy = -37.94402208 Ry
Harris-Foulkes estimate = -37.94402209 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00035783 -0.00004214 -0.00000000
atom 2 type 1 force = 0.00035896 -0.00004090 0.00000002
atom 3 type 1 force = -0.00022240 -0.00051582 -0.00104301
atom 4 type 1 force = 0.00022170 -0.00051498 -0.00104372
atom 5 type 1 force = -0.00022234 -0.00051582 0.00104284
atom 6 type 1 force = 0.00022159 -0.00051487 0.00104378
atom 7 type 2 force = -0.00187809 0.00447972 -0.00000007
atom 8 type 2 force = 0.00187671 0.00447908 -0.00000007
atom 9 type 2 force = -0.00365157 -0.00340557 0.00000029
atom 10 type 2 force = 0.00365327 -0.00340870 -0.00000004
Total force = 0.010146 Total SCF correction = 0.000147
Constrained forces (Ry/au):
atom 1 type 1 force = -0.00035783 -0.00004214 -0.00000000
atom 2 type 1 force = 0.00035896 -0.00004090 0.00000002
atom 3 type 1 force = -0.00022240 -0.00051582 -0.00104301
atom 4 type 1 force = 0.00022170 -0.00051498 -0.00104372
atom 5 type 1 force = -0.00022234 -0.00051582 0.00104284
atom 6 type 1 force = 0.00022159 -0.00051487 0.00104378
atom 7 type 2 force = -0.00206240 0.00058591 -0.00000007
atom 8 type 2 force = 0.00206108 0.00058395 -0.00000007
atom 9 type 2 force = 0.00000082 0.00048825 0.00000029
atom 10 type 2 force = 0.00000082 0.00048643 -0.00000004
Total force = 0.003941
Entering Dynamics: iteration = 2
<vel(dt)|acc(dt)> = 0.94915895
ATOMIC_POSITIONS (angstrom)
H -2.143200037 2.313415402 0.000000933
H 2.143200326 2.313413869 -0.000000347
H -1.824295358 -1.744481030 1.249851961
H 1.824296541 -1.744482758 1.249849607
H -1.824301155 -1.744484076 -1.249849265
H 1.824300597 -1.744486205 -1.249848236
Si -1.082949812 1.199971089 -0.000001007
Si 1.082949833 1.199972256 -0.000001605
Si -1.192212759 -1.124443444 -0.000000921
Si 1.192211824 -1.124439103 -0.000001119
MEAN-FORCE ESTIMATE -0.001308 -0.001308 -0.001157
Check: negative starting charge= -0.006125
first order charge density extrapolation
Check: negative starting charge= -0.006121
first order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 1.70 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
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 = 1.00E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.88 secs
total energy = -37.94403336 Ry
Harris-Foulkes estimate = -37.94403342 Ry
estimated scf accuracy < 0.00000027 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.23E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.97 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.4845 -10.1024 -10.0762 -8.3831 -7.1853 -6.4759 -5.6860 -4.8827
-4.8622 -4.6546 -3.0043
! total energy = -37.94403342 Ry
Harris-Foulkes estimate = -37.94403340 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00053735 0.00013387 0.00000000
atom 2 type 1 force = 0.00053773 0.00013446 -0.00000002
atom 3 type 1 force = -0.00023206 -0.00051612 -0.00089887
atom 4 type 1 force = 0.00023169 -0.00051549 -0.00089897
atom 5 type 1 force = -0.00023193 -0.00051613 0.00089877
atom 6 type 1 force = 0.00023168 -0.00051533 0.00089903
atom 7 type 2 force = -0.00076917 0.00427882 -0.00000008
atom 8 type 2 force = 0.00076842 0.00427877 -0.00000007
atom 9 type 2 force = -0.00361129 -0.00338034 0.00000016
atom 10 type 2 force = 0.00361230 -0.00338250 0.00000005
Total force = 0.009585 Total SCF correction = 0.000081
Constrained forces (Ry/au):
atom 1 type 1 force = -0.00053735 0.00013387 0.00000000
atom 2 type 1 force = 0.00053773 0.00013446 -0.00000002
atom 3 type 1 force = -0.00023206 -0.00051612 -0.00089887
atom 4 type 1 force = 0.00023169 -0.00051549 -0.00089897
atom 5 type 1 force = -0.00023193 -0.00051613 0.00089877
atom 6 type 1 force = 0.00023168 -0.00051533 0.00089903
atom 7 type 2 force = -0.00094814 0.00047154 -0.00000008
atom 8 type 2 force = 0.00094744 0.00047039 -0.00000007
atom 9 type 2 force = 0.00000048 0.00042695 0.00000016
atom 10 type 2 force = 0.00000048 0.00042587 0.00000005
Total force = 0.002780
Damped Dynamics: convergence achieved in 3 steps
End of damped dynamics calculation
Final energy = -37.9440334202 Ry
CELL_PARAMETERS (alat)
1.000000000 0.000000000 0.000000000
0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 1.000000000
ATOMIC_POSITIONS (angstrom)
H -2.143200037 2.313415402 0.000000933
H 2.143200326 2.313413869 -0.000000347
H -1.824295358 -1.744481030 1.249851961
H 1.824296541 -1.744482758 1.249849607
H -1.824301155 -1.744484076 -1.249849265
H 1.824300597 -1.744486205 -1.249848236
Si -1.082949812 1.199971089 -0.000001007
Si 1.082949833 1.199972256 -0.000001605
Si -1.192212759 -1.124443444 -0.000000921
Si 1.192211824 -1.124439103 -0.000001119
MEAN-FORCE ESTIMATE -0.001457 -0.001458 -0.001297
adiabatic switch of the system to the new coarse-grained positions
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 2.06 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.16E-11, avg # of iterations = 4.0
total cpu time spent up to now is 2.28 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.4843 -10.1023 -10.0760 -8.3831 -7.1852 -6.4758 -5.6860 -4.8826
-4.8620 -4.6546 -3.0040
! total energy = -37.94403342 Ry
Harris-Foulkes estimate = -37.94403342 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 = -0.00054327 0.00014050 0.00000005
atom 2 type 1 force = 0.00054500 0.00014167 -0.00000025
atom 3 type 1 force = -0.00023772 -0.00052402 -0.00091348
atom 4 type 1 force = 0.00023761 -0.00052355 -0.00091346
atom 5 type 1 force = -0.00023757 -0.00052406 0.00091338
atom 6 type 1 force = 0.00023751 -0.00052346 0.00091348
atom 7 type 2 force = -0.00077470 0.00428720 -0.00000001
atom 8 type 2 force = 0.00077228 0.00428782 0.00000036
atom 9 type 2 force = -0.00361577 -0.00337900 0.00000012
atom 10 type 2 force = 0.00361663 -0.00338311 -0.00000017
Total force = 0.009606 Total SCF correction = 0.000094
Molecular Dynamics Calculation
mass H = 1.00
mass Si = 1.00
Time step = 15.00 a.u., 0.7257 femto-seconds
Entering Dynamics: iteration = 1
time = 0.0007 pico-seconds
Constrained forces (Ry/au):
atom 1 type 1 force = -0.00054327 0.00014050 0.00000005
atom 2 type 1 force = 0.00054500 0.00014167 -0.00000025
atom 3 type 1 force = -0.00023772 -0.00052402 -0.00091348
atom 4 type 1 force = 0.00023761 -0.00052355 -0.00091346
atom 5 type 1 force = -0.00023757 -0.00052406 0.00091338
atom 6 type 1 force = 0.00023751 -0.00052346 0.00091348
atom 7 type 2 force = -0.00093600 0.00085577 -0.00000001
atom 8 type 2 force = 0.00093614 0.00080192 0.00000036
atom 9 type 2 force = -0.00040066 0.00005243 0.00000012
atom 10 type 2 force = 0.00039896 0.00010279 -0.00000017
Total force = 0.002959
ATOMIC_POSITIONS (angstrom)
H -2.143271006 2.313433757 0.000000939
H 2.143271522 2.313432376 -0.000000379
H -1.824326412 -1.744549484 1.249732630
H 1.824327582 -1.744551151 1.249730278
H -1.824332190 -1.744552535 -1.249729947
H 1.824331623 -1.744554587 -1.249728905
Si -1.082550436 1.211180207 -0.000001009
Si 1.082622049 1.209651799 -0.000001560
Si -1.204000159 -1.135533940 -0.000000904
Si 1.203927429 -1.134000440 -0.000001141
kinetic energy (Ekin) = 0.00000000 Ry
temperature = 0.00000000 K
Ekin + Etot (const) = -37.94403342 Ry
MEAN-FORCE ESTIMATE -0.003773 -0.003788 -0.003357
Check: negative starting charge= -0.006121
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge= -0.006089
negative rho (up, down): 0.549E-06 0.000E+00
total cpu time spent up to now is 2.41 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
negative rho (up, down): 0.260E-07 0.000E+00
total cpu time spent up to now is 2.56 secs
total energy = -37.94373988 Ry
Harris-Foulkes estimate = -37.94380961 Ry
estimated scf accuracy < 0.00019082 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 8.67E-07, avg # of iterations = 2.0
total cpu time spent up to now is 2.66 secs
total energy = -37.94376996 Ry
Harris-Foulkes estimate = -37.94377119 Ry
estimated scf accuracy < 0.00002181 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 9.91E-08, avg # of iterations = 1.0
total cpu time spent up to now is 2.75 secs
total energy = -37.94377129 Ry
Harris-Foulkes estimate = -37.94377086 Ry
estimated scf accuracy < 0.00000661 Ry
iteration # 4 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 3.00E-08, avg # of iterations = 2.0
total cpu time spent up to now is 2.84 secs
total energy = -37.94377153 Ry
Harris-Foulkes estimate = -37.94377170 Ry
estimated scf accuracy < 0.00000038 Ry
iteration # 5 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.75E-09, avg # of iterations = 2.0
total cpu time spent up to now is 2.93 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.4137 -10.1228 -10.0795 -8.4225 -7.1679 -6.5086 -5.7476 -4.8883
-4.8275 -4.6074 -2.9890
! total energy = -37.94377160 Ry
Harris-Foulkes estimate = -37.94377161 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00305647 0.00355324 0.00000000
atom 2 type 1 force = 0.00274491 0.00307756 0.00000002
atom 3 type 1 force = -0.00274829 -0.00269838 0.00243651
atom 4 type 1 force = 0.00262526 -0.00251208 0.00219907
atom 5 type 1 force = -0.00274821 -0.00269835 -0.00243657
atom 6 type 1 force = 0.00262519 -0.00251201 -0.00219907
atom 7 type 2 force = 0.00110901 -0.00717195 -0.00000007
atom 8 type 2 force = -0.00084784 -0.00557076 -0.00000007
atom 9 type 2 force = 0.00913351 0.00898175 0.00000017
atom 10 type 2 force = -0.00883706 0.00755098 0.00000003
Total force = 0.022365 Total SCF correction = 0.000085
Entering Dynamics: iteration = 2
time = 0.0015 pico-seconds
Constrained forces (Ry/au):
atom 1 type 1 force = -0.00305647 0.00355324 0.00000000
atom 2 type 1 force = 0.00274491 0.00307756 0.00000002
atom 3 type 1 force = -0.00274829 -0.00269838 0.00243651
atom 4 type 1 force = 0.00262526 -0.00251208 0.00219907
atom 5 type 1 force = -0.00274821 -0.00269835 -0.00243657
atom 6 type 1 force = 0.00262519 -0.00251201 -0.00219907
atom 7 type 2 force = 0.00152493 0.00086463 -0.00000007
atom 8 type 2 force = -0.00118579 0.00095844 -0.00000007
atom 9 type 2 force = 0.00010928 0.00093969 0.00000017
atom 10 type 2 force = 0.00010919 0.00102727 0.00000003
Total force = 0.011133
ATOMIC_POSITIONS (angstrom)
H -2.143741250 2.313916282 0.000000945
H 2.143701294 2.313852914 -0.000000409
H -1.824716485 -1.744970436 1.249931587
H 1.824701568 -1.744947704 1.249898221
H -1.824722232 -1.744973489 -1.249928927
H 1.824705587 -1.744951121 -1.249896847
Si -1.081953210 1.222476083 -0.000001020
Si 1.082140720 1.219430287 -0.000001525
Si -1.215772839 -1.146475491 -0.000000865
Si 1.215656850 -1.143401324 -0.000001159
kinetic energy (Ekin) = 0.00513369 Ry
temperature = 67.54542569 K
Ekin + Etot (const) = -37.93863791 Ry
MEAN-FORCE ESTIMATE -0.001174 -0.001435 -0.000803
Check: negative starting charge= -0.006089
first order charge density extrapolation
Check: negative starting charge= -0.006059
first order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 3.08 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.13E-08, avg # of iterations = 4.0
total cpu time spent up to now is 3.31 secs
total energy = -37.94216696 Ry
Harris-Foulkes estimate = -37.94216704 Ry
estimated scf accuracy < 0.00000061 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 2.79E-09, avg # of iterations = 2.0
total cpu time spent up to now is 3.40 secs
total energy = -37.94216704 Ry
Harris-Foulkes estimate = -37.94216702 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 5.61E-10, avg # of iterations = 2.0
total cpu time spent up to now is 3.48 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.3467 -10.1432 -10.0838 -8.4588 -7.1496 -6.5413 -5.8077 -4.8939
-4.7915 -4.5606 -2.9750
! total energy = -37.94216706 Ry
Harris-Foulkes estimate = -37.94216705 Ry
estimated scf accuracy < 9.6E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00540428 0.00675107 0.00000003
atom 2 type 1 force = 0.00480035 0.00583133 -0.00000023
atom 3 type 1 force = -0.00513464 -0.00475817 0.00567950
atom 4 type 1 force = 0.00489243 -0.00439709 0.00520711
atom 5 type 1 force = -0.00513438 -0.00475822 -0.00567945
atom 6 type 1 force = 0.00489265 -0.00439690 -0.00520755
atom 7 type 2 force = 0.00256145 -0.01779568 0.00000001
atom 8 type 2 force = -0.00205954 -0.01478594 0.00000010
atom 9 type 2 force = 0.02108514 0.02050186 0.00000046
atom 10 type 2 force = -0.02049918 0.01780774 0.00000002
Total force = 0.050828 Total SCF correction = 0.000037
Entering Dynamics: iteration = 3
time = 0.0022 pico-seconds
Constrained forces (Ry/au):
atom 1 type 1 force = -0.00540428 0.00675107 0.00000003
atom 2 type 1 force = 0.00480035 0.00583133 -0.00000023
atom 3 type 1 force = -0.00513464 -0.00475817 0.00567950
atom 4 type 1 force = 0.00489243 -0.00439709 0.00520711
atom 5 type 1 force = -0.00513438 -0.00475822 -0.00567945
atom 6 type 1 force = 0.00489265 -0.00439690 -0.00520755
atom 7 type 2 force = 0.00363692 0.00124296 0.00000001
atom 8 type 2 force = -0.00297598 0.00143239 0.00000010
atom 9 type 2 force = 0.00021359 0.00143818 0.00000046
atom 10 type 2 force = 0.00021334 0.00161445 0.00000002
Total force = 0.021577
ATOMIC_POSITIONS (angstrom)
H -2.144917473 2.315280721 0.000000955
H 2.144758151 2.315035219 -0.000000470
H -1.825777313 -1.746012964 1.250872475
H 1.825714668 -1.745918663 1.250746385
H -1.825782995 -1.746016025 -1.250869831
H 1.825718693 -1.745922036 -1.250745067
Si -1.080882401 1.233907435 -0.000001030
Si 1.081272152 1.229368940 -0.000001477
Si -1.227517129 -1.157202274 -0.000000766
Si 1.227413648 -1.152564353 -0.000001173
kinetic energy (Ekin) = 0.00517215 Ry
temperature = 68.05145242 K
Ekin + Etot (const) = -37.93699491 Ry
MEAN-FORCE ESTIMATE 0.001503 0.000954 0.001872
Check: negative starting charge= -0.006059
second order charge density extrapolation
Check: negative starting charge= -0.006034
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 3.64 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.03E-08, avg # of iterations = 4.0
total cpu time spent up to now is 3.88 secs
total energy = -37.93945267 Ry
Harris-Foulkes estimate = -37.93945287 Ry
estimated scf accuracy < 0.00000051 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 2.31E-09, avg # of iterations = 2.0
total cpu time spent up to now is 3.97 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.2830 -10.1625 -10.0868 -8.4892 -7.1297 -6.5714 -5.8634 -4.9000
-4.7538 -4.5138 -2.9631
! total energy = -37.93945280 Ry
Harris-Foulkes estimate = -37.93945279 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00730792 0.00946622 0.00000046
atom 2 type 1 force = 0.00647846 0.00818837 -0.00000016
atom 3 type 1 force = -0.00725311 -0.00655032 0.00849757
atom 4 type 1 force = 0.00690651 -0.00603866 0.00781735
atom 5 type 1 force = -0.00725455 -0.00655087 -0.00849612
atom 6 type 1 force = 0.00690658 -0.00603790 -0.00782036
atom 7 type 2 force = 0.00298256 -0.02733540 0.00000086
atom 8 type 2 force = -0.00230171 -0.02314208 0.00000030
atom 9 type 2 force = 0.03195963 0.03088975 0.00000143
atom 10 type 2 force = -0.03111646 0.02711090 -0.00000133
Total force = 0.076511 Total SCF correction = 0.000105
Entering Dynamics: iteration = 4
time = 0.0029 pico-seconds
Constrained forces (Ry/au):
atom 1 type 1 force = -0.00730792 0.00946622 0.00000046
atom 2 type 1 force = 0.00647846 0.00818837 -0.00000016
atom 3 type 1 force = -0.00725311 -0.00655032 0.00849757
atom 4 type 1 force = 0.00690651 -0.00603866 0.00781735
atom 5 type 1 force = -0.00725455 -0.00655087 -0.00849612
atom 6 type 1 force = 0.00690658 -0.00603790 -0.00782036
atom 7 type 2 force = 0.00475772 0.00161135 0.00000086
atom 8 type 2 force = -0.00383720 0.00188469 0.00000030
atom 9 type 2 force = 0.00030201 0.00188655 0.00000144
atom 10 type 2 force = 0.00030150 0.00214057 -0.00000133
Total force = 0.030494
ATOMIC_POSITIONS (angstrom)
H -2.147048353 2.317881763 0.000001025
H 2.146661311 2.317287195 -0.000000551
H -1.827785638 -1.747911181 1.252923429
H 1.827629988 -1.747678471 1.252615753
H -1.827791444 -1.747914321 -1.252920609
H 1.827634029 -1.747681702 -1.252614886
Si -1.079191828 1.245520720 -0.000000928
Si 1.079904071 1.239525239 -0.000001390
Si -1.239221487 -1.167654048 -0.000000479
Si 1.239209352 -1.161419192 -0.000001363
kinetic energy (Ekin) = 0.00537646 Ry
temperature = 70.73959994 K
Ekin + Etot (const) = -37.93407634 Ry
MEAN-FORCE ESTIMATE 0.004103 0.003271 0.004486
Check: negative starting charge= -0.006034
second order charge density extrapolation
Check: negative starting charge= -0.006022
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 4.13 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 4.79E-09, avg # of iterations = 5.0
total cpu time spent up to now is 4.39 secs
total energy = -37.93592061 Ry
Harris-Foulkes estimate = -37.93592080 Ry
estimated scf accuracy < 0.00000039 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.79E-09, avg # of iterations = 3.0
total cpu time spent up to now is 4.50 secs
total energy = -37.93592070 Ry
Harris-Foulkes estimate = -37.93592074 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 4.73E-10, avg # of iterations = 3.0
total cpu time spent up to now is 4.58 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.2227 -10.1794 -10.0866 -8.5115 -7.1080 -6.5967 -5.9126 -4.9074
-4.7148 -4.4674 -2.9540
! total energy = -37.93592072 Ry
Harris-Foulkes estimate = -37.93592072 Ry
estimated scf accuracy < 5.8E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00849981 0.01145070 -0.00000003
atom 2 type 1 force = 0.00756095 0.00992834 0.00000009
atom 3 type 1 force = -0.00894749 -0.00791892 0.01059143
atom 4 type 1 force = 0.00852734 -0.00728798 0.00976544
atom 5 type 1 force = -0.00894711 -0.00791877 -0.01059142
atom 6 type 1 force = 0.00852730 -0.00728793 -0.00976499
atom 7 type 2 force = 0.00196870 -0.03559464 -0.00000040
atom 8 type 2 force = -0.00122813 -0.03049551 -0.00000019
atom 9 type 2 force = 0.04150216 0.03989767 -0.00000028
atom 10 type 2 force = -0.04046392 0.03522704 0.00000035
Total force = 0.098520 Total SCF correction = 0.000030
Entering Dynamics: iteration = 5
time = 0.0036 pico-seconds
Constrained forces (Ry/au):
atom 1 type 1 force = -0.00849981 0.01145070 -0.00000003
atom 2 type 1 force = 0.00756095 0.00992834 0.00000009
atom 3 type 1 force = -0.00894749 -0.00791892 0.01059143
atom 4 type 1 force = 0.00852734 -0.00728798 0.00976544
atom 5 type 1 force = -0.00894711 -0.00791877 -0.01059142
atom 6 type 1 force = 0.00852730 -0.00728793 -0.00976499
atom 7 type 2 force = 0.00445953 0.00196598 -0.00000041
atom 8 type 2 force = -0.00340338 0.00228846 -0.00000019
atom 9 type 2 force = 0.00036172 0.00223982 -0.00000026
atom 10 type 2 force = 0.00036094 0.00254031 0.00000034
Total force = 0.036928
ATOMIC_POSITIONS (angstrom)
H -2.150289590 2.321978645 0.000001091
H 2.149552182 2.320836143 -0.000000621
H -1.830962802 -1.750843871 1.256357974
H 1.830659262 -1.750390331 1.255760811
H -1.830968682 -1.750847073 -1.256354979
H 1.830663313 -1.750393414 -1.255760337
Si -1.076920714 1.257360330 -0.000000878
Si 1.078093411 1.249950097 -0.000001327
Si -1.250878103 -1.177782737 -0.000000225
Si 1.251051723 -1.169911789 -0.000001508
kinetic energy (Ekin) = 0.00589228 Ry
temperature = 77.52640333 K
Ekin + Etot (const) = -37.93002844 Ry
MEAN-FORCE ESTIMATE 0.006556 0.005463 0.006959
calculation of the mean force
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 4.67 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 6.0
total cpu time spent up to now is 4.84 secs
total energy = -37.92760198 Ry
Harris-Foulkes estimate = -37.93721383 Ry
estimated scf accuracy < 0.01776896 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 8.08E-05, avg # of iterations = 2.0
total cpu time spent up to now is 4.95 secs
total energy = -37.93174409 Ry
Harris-Foulkes estimate = -37.93197854 Ry
estimated scf accuracy < 0.00053313 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 2.42E-06, avg # of iterations = 2.0
total cpu time spent up to now is 5.05 secs
total energy = -37.93184222 Ry
Harris-Foulkes estimate = -37.93184628 Ry
estimated scf accuracy < 0.00002850 Ry
iteration # 4 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.30E-07, avg # of iterations = 2.0
total cpu time spent up to now is 5.15 secs
total energy = -37.93184669 Ry
Harris-Foulkes estimate = -37.93184639 Ry
estimated scf accuracy < 0.00000372 Ry
iteration # 5 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.69E-08, avg # of iterations = 2.0
total cpu time spent up to now is 5.24 secs
total energy = -37.93184708 Ry
Harris-Foulkes estimate = -37.93184700 Ry
estimated scf accuracy < 0.00000061 Ry
iteration # 6 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 2.76E-09, avg # of iterations = 2.0
total cpu time spent up to now is 5.32 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.1651 -10.1933 -10.0820 -8.5251 -7.0845 -6.6163 -5.9540 -4.9158
-4.6749 -4.4217 -2.9479
! total energy = -37.93184709 Ry
Harris-Foulkes estimate = -37.93184713 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00884757 0.01257441 -0.00000000
atom 2 type 1 force = 0.00796118 0.01097721 0.00000001
atom 3 type 1 force = -0.01009731 -0.00875296 0.01166618
atom 4 type 1 force = 0.00964344 -0.00804797 0.01077716
atom 5 type 1 force = -0.01009713 -0.00875286 -0.01166583
atom 6 type 1 force = 0.00964340 -0.00804805 -0.01077734
atom 7 type 2 force = -0.00060874 -0.04247300 0.00000005
atom 8 type 2 force = 0.00125083 -0.03675233 -0.00000006
atom 9 type 2 force = 0.04951403 0.04732369 -0.00000022
atom 10 type 2 force = -0.04836213 0.04195186 0.00000004
Total force = 0.116379 Total SCF correction = 0.000315
Constrained forces (Ry/au):
atom 1 type 1 force = -0.00884757 0.01257441 -0.00000000
atom 2 type 1 force = 0.00796118 0.01097721 0.00000001
atom 3 type 1 force = -0.01009731 -0.00875296 0.01166618
atom 4 type 1 force = 0.00964344 -0.00804797 0.01077716
atom 5 type 1 force = -0.01009713 -0.00875286 -0.01166583
atom 6 type 1 force = 0.00964340 -0.00804805 -0.01077734
atom 7 type 2 force = 0.00258784 0.00227440 0.00000004
atom 8 type 2 force = -0.00156203 0.00260249 -0.00000005
atom 9 type 2 force = 0.00038458 0.00243179 -0.00000018
atom 10 type 2 force = 0.00038360 0.00274155 0.00000002
Total force = 0.040401
Damped Dynamics Calculation
Entering Dynamics: iteration = 1
ATOMIC_POSITIONS (angstrom)
H -2.151445376 2.323621281 0.000001090
H 2.150592177 2.322270131 -0.000000620
H -1.832281845 -1.751987298 1.257881965
H 1.831919016 -1.751441664 1.257168666
H -1.832287702 -1.751990487 -1.257878923
H 1.831923061 -1.751444757 -1.257168215
Si -1.076582656 1.257657443 -0.000000873
Si 1.077889358 1.250290068 -0.000001334
Si -1.250827865 -1.177465064 -0.000000249
Si 1.251101834 -1.169553652 -0.000001506
MEAN-FORCE ESTIMATE 0.011215 0.009864 0.011483
Check: negative starting charge= -0.006018
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge= -0.006030
negative rho (up, down): 0.497E-06 0.000E+00
total cpu time spent up to now is 5.46 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
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 = 2.0
total cpu time spent up to now is 5.63 secs
total energy = -37.93223352 Ry
Harris-Foulkes estimate = -37.93223421 Ry
estimated scf accuracy < 0.00000513 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 2.33E-08, avg # of iterations = 2.0
total cpu time spent up to now is 5.71 secs
total energy = -37.93223407 Ry
Harris-Foulkes estimate = -37.93223383 Ry
estimated scf accuracy < 0.00000089 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 4.04E-09, avg # of iterations = 2.0
total cpu time spent up to now is 5.80 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.1638 -10.1888 -10.0753 -8.5175 -7.0824 -6.6084 -5.9454 -4.9174
-4.6753 -4.4221 -2.9494
! total energy = -37.93223422 Ry
Harris-Foulkes estimate = -37.93223415 Ry
estimated scf accuracy < 0.00000008 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00801890 0.01175066 0.00000004
atom 2 type 1 force = 0.00727641 0.01029456 0.00000002
atom 3 type 1 force = -0.00950783 -0.00815765 0.01047258
atom 4 type 1 force = 0.00909911 -0.00749589 0.00968584
atom 5 type 1 force = -0.00950767 -0.00815750 -0.01047226
atom 6 type 1 force = 0.00909908 -0.00749589 -0.00968587
atom 7 type 2 force = -0.00180003 -0.04168871 -0.00000010
atom 8 type 2 force = 0.00230449 -0.03611672 -0.00000010
atom 9 type 2 force = 0.04839277 0.04617896 -0.00000028
atom 10 type 2 force = -0.04733743 0.04088818 0.00000015
Total force = 0.113129 Total SCF correction = 0.000166
Constrained forces (Ry/au):
atom 1 type 1 force = -0.00801890 0.01175066 0.00000004
atom 2 type 1 force = 0.00727641 0.01029456 0.00000002
atom 3 type 1 force = -0.00950783 -0.00815765 0.01047258
atom 4 type 1 force = 0.00909911 -0.00749589 0.00968584
atom 5 type 1 force = -0.00950767 -0.00815750 -0.01047226
atom 6 type 1 force = 0.00909908 -0.00749589 -0.00968587
atom 7 type 2 force = 0.00133602 0.00213846 -0.00000012
atom 8 type 2 force = -0.00045457 0.00242835 -0.00000010
atom 9 type 2 force = 0.00033961 0.00220976 -0.00000024
atom 10 type 2 force = 0.00033874 0.00248514 0.00000012
Total force = 0.037201
Entering Dynamics: iteration = 2
<vel(dt)|acc(dt)> = 0.98707620
ATOMIC_POSITIONS (angstrom)
H -2.155881128 2.330685112 0.000001171
H 2.154714186 2.328514977 -0.000000598
H -1.838108649 -1.756857375 1.263514234
H 1.837523932 -1.755909371 1.262396053
H -1.838114412 -1.756860394 -1.263511037
H 1.837527964 -1.755912338 -1.262395404
Si -1.077451415 1.258963131 -0.000001177
Si 1.079168810 1.251744228 -0.000001470
Si -1.250654262 -1.176233584 -0.000000506
Si 1.251274975 -1.168178385 -0.000001265
MEAN-FORCE ESTIMATE 0.014800 0.013016 0.015142
Check: negative starting charge= -0.006030
first order charge density extrapolation
Check: negative starting charge= -0.006062
negative rho (up, down): 0.407E-04 0.000E+00
first order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 5.96 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
negative rho (up, down): 0.863E-05 0.000E+00
total cpu time spent up to now is 6.09 secs
total energy = -37.93351851 Ry
Harris-Foulkes estimate = -37.93352677 Ry
estimated scf accuracy < 0.00004766 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 2.17E-07, avg # of iterations = 2.0
negative rho (up, down): 0.902E-07 0.000E+00
total cpu time spent up to now is 6.18 secs
total energy = -37.93352459 Ry
Harris-Foulkes estimate = -37.93352226 Ry
estimated scf accuracy < 0.00000753 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 3.42E-08, avg # of iterations = 2.0
total cpu time spent up to now is 6.27 secs
total energy = -37.93352597 Ry
Harris-Foulkes estimate = -37.93352514 Ry
estimated scf accuracy < 0.00000077 Ry
iteration # 4 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 3.48E-09, avg # of iterations = 2.0
total cpu time spent up to now is 6.35 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.1542 -10.1685 -10.0510 -8.4940 -7.0747 -6.5766 -5.9109 -4.9177
-4.6819 -4.4254 -2.9499
! total energy = -37.93352606 Ry
Harris-Foulkes estimate = -37.93352604 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00542919 0.00912003 -0.00000019
atom 2 type 1 force = 0.00517837 0.00813600 0.00000026
atom 3 type 1 force = -0.00723050 -0.00589945 0.00602960
atom 4 type 1 force = 0.00700412 -0.00538224 0.00558908
atom 5 type 1 force = -0.00723027 -0.00589916 -0.00602985
atom 6 type 1 force = 0.00700398 -0.00538225 -0.00558869
atom 7 type 2 force = -0.00318630 -0.03916599 0.00000019
atom 8 type 2 force = 0.00317985 -0.03407960 -0.00000017
atom 9 type 2 force = 0.04394185 0.04178694 -0.00000032
atom 10 type 2 force = -0.04323190 0.03676572 0.00000008
Total force = 0.101412 Total SCF correction = 0.000204
Constrained forces (Ry/au):
atom 1 type 1 force = -0.00542919 0.00912003 -0.00000019
atom 2 type 1 force = 0.00517837 0.00813600 0.00000026
atom 3 type 1 force = -0.00723050 -0.00589945 0.00602960
atom 4 type 1 force = 0.00700412 -0.00538224 0.00558908
atom 5 type 1 force = -0.00723027 -0.00589916 -0.00602985
atom 6 type 1 force = 0.00700398 -0.00538225 -0.00558869
atom 7 type 2 force = -0.00031086 0.00126211 0.00000018
atom 8 type 2 force = 0.00065469 0.00142578 -0.00000017
atom 9 type 2 force = 0.00018010 0.00122719 -0.00000029
atom 10 type 2 force = 0.00017957 0.00139199 0.00000007
Total force = 0.026052
Entering Dynamics: iteration = 3
<vel(dt)|acc(dt)> = 0.99403314
ATOMIC_POSITIONS (angstrom)
H -2.162771442 2.342953098 0.000001050
H 2.161399315 2.339513933 -0.000000277
H -1.848028107 -1.764827465 1.271055567
H 1.847156288 -1.763177705 1.269412076
H -1.848033592 -1.764830008 -1.271052655
H 1.847160169 -1.763180501 -1.269410667
Si -1.080074357 1.260767209 -0.000001338
Si 1.082144746 1.253742261 -0.000001793
Si -1.250440725 -1.174629612 -0.000001046
Si 1.251487708 -1.166375210 -0.000000916
MEAN-FORCE ESTIMATE 0.016166 0.014212 0.016467
Check: negative starting charge= -0.006062
second order charge density extrapolation
Check: negative starting charge= -0.006064
negative rho (up, down): 0.293E-06 0.000E+00
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 6.52 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.88E-09, avg # of iterations = 3.0
total cpu time spent up to now is 6.73 secs
total energy = -37.93472640 Ry
Harris-Foulkes estimate = -37.93472663 Ry
estimated scf accuracy < 0.00000193 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 8.77E-09, avg # of iterations = 3.0
total cpu time spent up to now is 6.83 secs
total energy = -37.93472685 Ry
Harris-Foulkes estimate = -37.93472672 Ry
estimated scf accuracy < 0.00000028 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.25E-09, avg # of iterations = 3.0
total cpu time spent up to now is 6.92 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.1384 -10.1353 -10.0162 -8.4573 -7.0623 -6.5265 -5.8569 -4.9151
-4.6956 -4.4337 -2.9477
! total energy = -37.93472698 Ry
Harris-Foulkes estimate = -37.93472687 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00158562 0.00506005 -0.00000004
atom 2 type 1 force = 0.00186525 0.00460732 -0.00000013
atom 3 type 1 force = -0.00388455 -0.00262439 -0.00009789
atom 4 type 1 force = 0.00388654 -0.00230205 -0.00010698
atom 5 type 1 force = -0.00388495 -0.00262510 0.00009754
atom 6 type 1 force = 0.00388661 -0.00230208 0.00010682
atom 7 type 2 force = -0.00376996 -0.03526462 0.00000001
atom 8 type 2 force = 0.00322892 -0.03073626 0.00000006
atom 9 type 2 force = 0.03737116 0.03542275 0.00000079
atom 10 type 2 force = -0.03711341 0.03076437 -0.00000017
Total force = 0.085591 Total SCF correction = 0.000121
Constrained forces (Ry/au):
atom 1 type 1 force = -0.00158562 0.00506005 -0.00000004
atom 2 type 1 force = 0.00186525 0.00460732 -0.00000013
atom 3 type 1 force = -0.00388455 -0.00262439 -0.00009789
atom 4 type 1 force = 0.00388654 -0.00230205 -0.00010698
atom 5 type 1 force = -0.00388495 -0.00262510 0.00009754
atom 6 type 1 force = 0.00388661 -0.00230208 0.00010682
atom 7 type 2 force = -0.00129844 0.00006590 0.00000000
atom 8 type 2 force = 0.00107051 0.00011010 0.00000005
atom 9 type 2 force = -0.00002758 -0.00002300 0.00000080
atom 10 type 2 force = -0.00002777 0.00003325 -0.00000016
Total force = 0.011853
Entering Dynamics: iteration = 4
<vel(dt)|acc(dt)> = 0.98292879
ATOMIC_POSITIONS (angstrom)
H -2.169941077 2.358842367 0.000000968
H 2.168804649 2.353855431 -0.000000264
H -1.860659109 -1.774293668 1.276480635
H 1.859575983 -1.771688433 1.274442072
H -1.860664956 -1.774296837 -1.276478350
H 1.859579879 -1.771691091 -1.274440313
Si -1.084213436 1.262239329 -0.000001587
Si 1.086234542 1.255416328 -0.000001980
Si -1.250322161 -1.173451615 -0.000000369
Si 1.251605688 -1.164975809 -0.000000811
MEAN-FORCE ESTIMATE 0.016475 0.014462 0.016666
Check: negative starting charge= -0.006064
second order charge density extrapolation
Check: negative starting charge= -0.006025
negative rho (up, down): 0.254E-07 0.000E+00
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 7.08 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.95E-09, avg # of iterations = 3.0
total cpu time spent up to now is 7.31 secs
total energy = -37.93504115 Ry
Harris-Foulkes estimate = -37.93504198 Ry
estimated scf accuracy < 0.00000239 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.09E-08, avg # of iterations = 3.0
total cpu time spent up to now is 7.41 secs
total energy = -37.93504168 Ry
Harris-Foulkes estimate = -37.93504168 Ry
estimated scf accuracy < 0.00000028 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.29E-09, avg # of iterations = 3.0
total cpu time spent up to now is 7.50 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.1213 -10.1001 -9.9850 -8.4180 -7.0493 -6.4730 -5.8000 -4.9102
-4.7161 -4.4480 -2.9430
! total energy = -37.93504179 Ry
Harris-Foulkes estimate = -37.93504173 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00264674 0.00034511 0.00000009
atom 2 type 1 force = -0.00203267 0.00028584 0.00000006
atom 3 type 1 force = -0.00053327 0.00056290 -0.00552838
atom 4 type 1 force = 0.00070702 0.00072277 -0.00521089
atom 5 type 1 force = -0.00053267 0.00056344 0.00552867
atom 6 type 1 force = 0.00070697 0.00072276 0.00521121
atom 7 type 2 force = -0.00325961 -0.03071364 -0.00000015
atom 8 type 2 force = 0.00240154 -0.02659529 0.00000008
atom 9 type 2 force = 0.03076993 0.02922290 -0.00000070
atom 10 type 2 force = -0.03087397 0.02488322 0.00000002
Total force = 0.071904 Total SCF correction = 0.000095
Constrained forces (Ry/au):
atom 1 type 1 force = 0.00264674 0.00034511 0.00000009
atom 2 type 1 force = -0.00203267 0.00028584 0.00000006
atom 3 type 1 force = -0.00053327 0.00056290 -0.00552838
atom 4 type 1 force = 0.00070702 0.00072277 -0.00521089
atom 5 type 1 force = -0.00053267 0.00056344 0.00552867
atom 6 type 1 force = 0.00070697 0.00072276 0.00521121
atom 7 type 2 force = -0.00121680 -0.00075939 -0.00000017
atom 8 type 2 force = 0.00063764 -0.00077873 0.00000006
atom 9 type 2 force = -0.00019149 -0.00082932 -0.00000068
atom 10 type 2 force = -0.00019147 -0.00083538 0.00000003
Total force = 0.011600
Entering Dynamics: iteration = 5
<vel(dt)|acc(dt)> = -0.76582999
ATOMIC_POSITIONS (angstrom)
H -2.169453490 2.358442977 0.000000979
H 2.168379405 2.353493430 -0.000000262
H -1.860364373 -1.773965890 1.275713279
H 1.859306813 -1.771369875 1.273721402
H -1.860370155 -1.773969000 -1.275710951
H 1.859310705 -1.771372539 -1.273719626
Si -1.084224620 1.262109785 -0.000001595
Si 1.086181654 1.255278709 -0.000001965
Si -1.250346902 -1.173580161 -0.000000442
Si 1.251580966 -1.165111434 -0.000000817
MEAN-FORCE ESTIMATE 0.016231 0.014208 0.016299
Check: negative starting charge= -0.006025
second order charge density extrapolation
Check: negative starting charge= -0.006026
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 7.67 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.91E-10, avg # of iterations = 4.0
total cpu time spent up to now is 7.93 secs
total energy = -37.93507489 Ry
Harris-Foulkes estimate = -37.93507491 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 5.97E-10, avg # of iterations = 3.0
total cpu time spent up to now is 8.02 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.1219 -10.1017 -9.9873 -8.4201 -7.0501 -6.4753 -5.8027 -4.9100
-4.7161 -4.4479 -2.9428
! total energy = -37.93507493 Ry
Harris-Foulkes estimate = -37.93507494 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00245292 0.00053122 0.00000003
atom 2 type 1 force = -0.00187505 0.00043972 -0.00000004
atom 3 type 1 force = -0.00071584 0.00037773 -0.00513521
atom 4 type 1 force = 0.00087537 0.00054624 -0.00484391
atom 5 type 1 force = -0.00071590 0.00037788 0.00513578
atom 6 type 1 force = 0.00087525 0.00054618 0.00484344
atom 7 type 2 force = -0.00307827 -0.03089918 -0.00000005
atom 8 type 2 force = 0.00225332 -0.02673942 0.00000004
atom 9 type 2 force = 0.03113324 0.02959537 0.00000003
atom 10 type 2 force = -0.03120505 0.02522426 -0.00000011
Total force = 0.072475 Total SCF correction = 0.000159
Constrained forces (Ry/au):
atom 1 type 1 force = 0.00245292 0.00053122 0.00000003
atom 2 type 1 force = -0.00187505 0.00043972 -0.00000004
atom 3 type 1 force = -0.00071584 0.00037773 -0.00513521
atom 4 type 1 force = 0.00087537 0.00054624 -0.00484391
atom 5 type 1 force = -0.00071590 0.00037788 0.00513578
atom 6 type 1 force = 0.00087525 0.00054618 0.00484344
atom 7 type 2 force = -0.00101672 -0.00067275 -0.00000006
atom 8 type 2 force = 0.00047294 -0.00068589 0.00000003
atom 9 type 2 force = -0.00017648 -0.00073006 0.00000005
atom 10 type 2 force = -0.00017648 -0.00073027 -0.00000011
Total force = 0.010790
Entering Dynamics: iteration = 6
<vel(dt)|acc(dt)> = 0.82468113
ATOMIC_POSITIONS (angstrom)
H -2.167848931 2.358619524 0.000000945
H 2.167121903 2.353615377 -0.000000408
H -1.860721108 -1.773669233 1.272532124
H 1.859762151 -1.770975297 1.270719604
H -1.860727623 -1.773672663 -1.272529134
H 1.859765910 -1.770978062 -1.270718971
Si -1.084586846 1.261700440 -0.000001518
Si 1.086213391 1.254861217 -0.000001974
Si -1.250453353 -1.174006943 0.000000366
Si 1.251474509 -1.165538358 -0.000001035
MEAN-FORCE ESTIMATE 0.016076 0.014043 0.016059
Check: negative starting charge= -0.006026
second order charge density extrapolation
Check: negative starting charge= -0.006026
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 8.19 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.73E-08, avg # of iterations = 3.0
total cpu time spent up to now is 8.40 secs
total energy = -37.93519170 Ry
Harris-Foulkes estimate = -37.93519563 Ry
estimated scf accuracy < 0.00000746 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 3.39E-08, avg # of iterations = 3.0
total cpu time spent up to now is 8.50 secs
total energy = -37.93519355 Ry
Harris-Foulkes estimate = -37.93519453 Ry
estimated scf accuracy < 0.00000270 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.23E-08, avg # of iterations = 3.0
total cpu time spent up to now is 8.59 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.1237 -10.1065 -9.9950 -8.4258 -7.0530 -6.4798 -5.8086 -4.9102
-4.7188 -4.4502 -2.9420
! total energy = -37.93519399 Ry
Harris-Foulkes estimate = -37.93519399 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00204786 0.00081923 -0.00000014
atom 2 type 1 force = -0.00165443 0.00057376 -0.00000014
atom 3 type 1 force = -0.00117138 -0.00011979 -0.00381344
atom 4 type 1 force = 0.00127354 0.00007489 -0.00361682
atom 5 type 1 force = -0.00117121 -0.00011933 0.00381463
atom 6 type 1 force = 0.00127330 0.00007502 0.00361580
atom 7 type 2 force = -0.00238080 -0.03116703 0.00000047
atom 8 type 2 force = 0.00175937 -0.02688450 0.00000106
atom 9 type 2 force = 0.03204297 0.03057991 -0.00000044
atom 10 type 2 force = -0.03201923 0.02616784 -0.00000099
Total force = 0.073783 Total SCF correction = 0.000082
Constrained forces (Ry/au):
atom 1 type 1 force = 0.00204786 0.00081923 -0.00000014
atom 2 type 1 force = -0.00165443 0.00057376 -0.00000014
atom 3 type 1 force = -0.00117138 -0.00011979 -0.00381344
atom 4 type 1 force = 0.00127354 0.00007489 -0.00361682
atom 5 type 1 force = -0.00117121 -0.00011933 0.00381463
atom 6 type 1 force = 0.00127330 0.00007502 0.00361580
atom 7 type 2 force = -0.00028150 -0.00033931 0.00000045
atom 8 type 2 force = -0.00005544 -0.00030487 0.00000105
atom 9 type 2 force = -0.00013031 -0.00034961 -0.00000040
atom 10 type 2 force = -0.00013044 -0.00030999 -0.00000099
Total force = 0.008352
Entering Dynamics: iteration = 7
<vel(dt)|acc(dt)> = 0.93459413
ATOMIC_POSITIONS (angstrom)
H -2.165131974 2.360700565 0.000000752
H 2.165063828 2.355293830 -0.000000693
H -1.863069649 -1.774260119 1.266805525
H 1.862268560 -1.771230400 1.265290168
H -1.863076756 -1.774263492 -1.266800797
H 1.862271968 -1.771233105 -1.265291630
Si -1.085340710 1.261177326 -0.000000983
Si 1.086389930 1.254382516 -0.000000926
Si -1.250651434 -1.174568220 0.000000835
Si 1.251276240 -1.166042900 -0.000002250
MEAN-FORCE ESTIMATE 0.015998 0.013953 0.015932
Check: negative starting charge= -0.006026
second order charge density extrapolation
Check: negative starting charge= -0.006013
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 8.76 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.19E-08, avg # of iterations = 1.0
total cpu time spent up to now is 8.96 secs
total energy = -37.93535499 Ry
Harris-Foulkes estimate = -37.93536102 Ry
estimated scf accuracy < 0.00001151 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 5.23E-08, avg # of iterations = 3.0
total cpu time spent up to now is 9.06 secs
total energy = -37.93535784 Ry
Harris-Foulkes estimate = -37.93535927 Ry
estimated scf accuracy < 0.00000390 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.77E-08, avg # of iterations = 3.0
total cpu time spent up to now is 9.15 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.1262 -10.1122 -10.0059 -8.4324 -7.0579 -6.4813 -5.8124 -4.9111
-4.7262 -4.4556 -2.9413
! total energy = -37.93535848 Ry
Harris-Foulkes estimate = -37.93535850 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00169289 0.00089697 -0.00000027
atom 2 type 1 force = -0.00153454 0.00048602 0.00000006
atom 3 type 1 force = -0.00167603 -0.00072915 -0.00179092
atom 4 type 1 force = 0.00168545 -0.00047347 -0.00177397
atom 5 type 1 force = -0.00167699 -0.00073096 0.00179474
atom 6 type 1 force = 0.00168388 -0.00047272 0.00177135
atom 7 type 2 force = -0.00146423 -0.03124267 0.00000030
atom 8 type 2 force = 0.00106785 -0.02682955 -0.00000097
atom 9 type 2 force = 0.03309902 0.03180686 0.00000254
atom 10 type 2 force = -0.03287729 0.02728866 -0.00000287
Total force = 0.075258 Total SCF correction = 0.000058
Constrained forces (Ry/au):
atom 1 type 1 force = 0.00169289 0.00089697 -0.00000027
atom 2 type 1 force = -0.00153454 0.00048602 0.00000006
atom 3 type 1 force = -0.00167603 -0.00072915 -0.00179092
atom 4 type 1 force = 0.00168545 -0.00047347 -0.00177397
atom 5 type 1 force = -0.00167699 -0.00073096 0.00179474
atom 6 type 1 force = 0.00168388 -0.00047272 0.00177135
atom 7 type 2 force = 0.00067011 0.00020540 0.00000027
atom 8 type 2 force = -0.00077737 0.00025704 -0.00000095
atom 9 type 2 force = -0.00003361 0.00025316 0.00000261
atom 10 type 2 force = -0.00003379 0.00030770 -0.00000292
Total force = 0.005754
Damped Dynamics: convergence achieved in 8 steps
End of damped dynamics calculation
Final energy = -37.9353584837 Ry
CELL_PARAMETERS (alat)
1.000000000 0.000000000 0.000000000
0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 1.000000000
ATOMIC_POSITIONS (angstrom)
H -2.165131974 2.360700565 0.000000752
H 2.165063828 2.355293830 -0.000000693
H -1.863069649 -1.774260119 1.266805525
H 1.862268560 -1.771230400 1.265290168
H -1.863076756 -1.774263492 -1.266800797
H 1.862271968 -1.771233105 -1.265291630
Si -1.085340710 1.261177326 -0.000000983
Si 1.086389930 1.254382516 -0.000000926
Si -1.250651434 -1.174568220 0.000000835
Si 1.251276240 -1.166042900 -0.000002250
MEAN-FORCE ESTIMATE 0.015972 0.013911 0.015884
adiabatic switch of the system to the new coarse-grained positions
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 9.24 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.62E-10, avg # of iterations = 4.0
total cpu time spent up to now is 9.50 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.1264 -10.1125 -10.0062 -8.4325 -7.0578 -6.4815 -5.8125 -4.9114
-4.7263 -4.4560 -2.9416
! total energy = -37.93535849 Ry
Harris-Foulkes estimate = -37.93535852 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00170177 0.00089430 -0.00000055
atom 2 type 1 force = -0.00154720 0.00047975 0.00000002
atom 3 type 1 force = -0.00167484 -0.00072169 -0.00181011
atom 4 type 1 force = 0.00168076 -0.00047523 -0.00177592
atom 5 type 1 force = -0.00167340 -0.00072041 0.00181165
atom 6 type 1 force = 0.00168094 -0.00047538 0.00177568
atom 7 type 2 force = -0.00143544 -0.03123438 0.00000034
atom 8 type 2 force = 0.00106204 -0.02682573 -0.00000020
atom 9 type 2 force = 0.03308653 0.03178666 -0.00000146
atom 10 type 2 force = -0.03288116 0.02729211 0.00000056
Total force = 0.075243 Total SCF correction = 0.000093
Molecular Dynamics Calculation
mass H = 1.00
mass Si = 1.00
Time step = 15.00 a.u., 0.7257 femto-seconds
Entering Dynamics: iteration = 1
time = 0.0007 pico-seconds
Constrained forces (Ry/au):
atom 1 type 1 force = 0.00170177 0.00089430 -0.00000055
atom 2 type 1 force = -0.00154720 0.00047975 0.00000002
atom 3 type 1 force = -0.00167484 -0.00072169 -0.00181011
atom 4 type 1 force = 0.00168076 -0.00047523 -0.00177592
atom 5 type 1 force = -0.00167340 -0.00072041 0.00181165
atom 6 type 1 force = 0.00168094 -0.00047538 0.00177568
atom 7 type 2 force = 0.00067097 -0.00019779 0.00000031
atom 8 type 2 force = -0.00077086 0.00008001 -0.00000018
atom 9 type 2 force = 0.00045330 0.00064605 -0.00000140
atom 10 type 2 force = -0.00052145 0.00049038 0.00000051
Total force = 0.005844
ATOMIC_POSITIONS (angstrom)
H -2.164909666 2.360817390 0.000000680
H 2.164861712 2.355356502 -0.000000691
H -1.863288439 -1.774354396 1.266569064
H 1.862488123 -1.771292480 1.265058173
H -1.863295358 -1.774357601 -1.266564135
H 1.862491554 -1.771295205 -1.265059667
Si -1.086039583 1.249562555 -0.000000933
Si 1.086649473 1.249104848 -0.000000953
Si -1.236120836 -1.162848260 0.000000627
Si 1.237163022 -1.160737351 -0.000002164
kinetic energy (Ekin) = 0.00000000 Ry
temperature = 0.00000000 K
Ekin + Etot (const) = -37.93535849 Ry
MEAN-FORCE ESTIMATE 0.309205 0.308257 0.279112
Check: negative starting charge= -0.006013
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge= -0.006033
negative rho (up, down): 0.911E-06 0.000E+00
total cpu time spent up to now is 9.63 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
negative rho (up, down): 0.119E-06 0.000E+00
total cpu time spent up to now is 9.79 secs
total energy = -37.93847494 Ry
Harris-Foulkes estimate = -37.93851553 Ry
estimated scf accuracy < 0.00013677 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 6.22E-07, avg # of iterations = 2.0
total cpu time spent up to now is 9.88 secs
total energy = -37.93849403 Ry
Harris-Foulkes estimate = -37.93849391 Ry
estimated scf accuracy < 0.00001993 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 9.06E-08, avg # of iterations = 1.0
total cpu time spent up to now is 9.97 secs
total energy = -37.93849536 Ry
Harris-Foulkes estimate = -37.93849468 Ry
estimated scf accuracy < 0.00000603 Ry
iteration # 4 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 2.74E-08, avg # of iterations = 1.0
total cpu time spent up to now is 10.05 secs
total energy = -37.93849556 Ry
Harris-Foulkes estimate = -37.93849566 Ry
estimated scf accuracy < 0.00000022 Ry
iteration # 5 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 9.81E-10, avg # of iterations = 2.0
total cpu time spent up to now is 10.15 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.1839 -10.0972 -9.9901 -8.4008 -7.0764 -6.4439 -5.7478 -4.9137
-4.7537 -4.5085 -2.9533
! total energy = -37.93849560 Ry
Harris-Foulkes estimate = -37.93849561 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00397941 -0.00251300 0.00000003
atom 2 type 1 force = -0.00267435 -0.00108108 -0.00000001
atom 3 type 1 force = 0.00111114 0.00169751 -0.00540788
atom 4 type 1 force = -0.00059139 0.00118159 -0.00445100
atom 5 type 1 force = 0.00111145 0.00169775 0.00540828
atom 6 type 1 force = -0.00059157 0.00118171 0.00445100
atom 7 type 2 force = -0.00276876 -0.02161209 -0.00000004
atom 8 type 2 force = 0.00143167 -0.02247916 -0.00000008
atom 9 type 2 force = 0.02080157 0.02083098 -0.00000046
atom 10 type 2 force = -0.02180917 0.02109579 0.00000016
Total force = 0.053942 Total SCF correction = 0.000074
Entering Dynamics: iteration = 2
time = 0.0015 pico-seconds
Constrained forces (Ry/au):
atom 1 type 1 force = 0.00397941 -0.00251300 0.00000003
atom 2 type 1 force = -0.00267435 -0.00108108 -0.00000001
atom 3 type 1 force = 0.00111114 0.00169751 -0.00540788
atom 4 type 1 force = -0.00059139 0.00118159 -0.00445100
atom 5 type 1 force = 0.00111145 0.00169775 0.00540828
atom 6 type 1 force = -0.00059157 0.00118171 0.00445100
atom 7 type 2 force = -0.00144727 -0.00037043 -0.00000005
atom 8 type 2 force = 0.00006935 -0.00066723 -0.00000007
atom 9 type 2 force = -0.00048321 -0.00042772 -0.00000042
atom 10 type 2 force = -0.00048355 -0.00069910 0.00000012
Total force = 0.012006
ATOMIC_POSITIONS (angstrom)
H -2.164167515 2.360605934 0.000000612
H 2.164310238 2.355277949 -0.000000689
H -1.863362077 -1.774226922 1.265626154
H 1.862630431 -1.771200206 1.264244730
H -1.863368767 -1.774229928 -1.265620972
H 1.862633862 -1.771202934 -1.264246256
Si -1.086929948 1.237860325 -0.000000890
Si 1.086920487 1.243701386 -0.000000990
Si -1.221644956 -1.151145101 0.000000364
Si 1.222978249 -1.155484502 -0.000002062
kinetic energy (Ekin) = 0.00537004 Ry
temperature = 70.65504582 K
Ekin + Etot (const) = -37.93312557 Ry
MEAN-FORCE ESTIMATE 0.209684 0.209147 0.189402
Check: negative starting charge= -0.006033
first order charge density extrapolation
Check: negative starting charge= -0.006051
first order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 10.30 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.95E-09, avg # of iterations = 4.0
total cpu time spent up to now is 10.53 secs
total energy = -37.94047679 Ry
Harris-Foulkes estimate = -37.94047685 Ry
estimated scf accuracy < 0.00000061 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 2.79E-09, avg # of iterations = 2.0
total cpu time spent up to now is 10.62 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.2454 -10.0846 -9.9779 -8.3709 -7.0961 -6.4087 -5.6840 -4.9172
-4.7810 -4.5594 -2.9650
! total energy = -37.94047693 Ry
Harris-Foulkes estimate = -37.94047686 Ry
estimated scf accuracy < 0.00000008 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00591805 -0.00565363 0.00000011
atom 2 type 1 force = -0.00368553 -0.00255126 0.00000054
atom 3 type 1 force = 0.00373349 0.00393066 -0.00847499
atom 4 type 1 force = -0.00279198 0.00269587 -0.00675819
atom 5 type 1 force = 0.00373413 0.00393170 0.00847663
atom 6 type 1 force = -0.00279150 0.00269541 0.00675830
atom 7 type 2 force = -0.00362746 -0.01165342 -0.00000013
atom 8 type 2 force = 0.00157726 -0.01809913 -0.00000166
atom 9 type 2 force = 0.00807974 0.00966239 -0.00000105
atom 10 type 2 force = -0.01014618 0.01504141 0.00000046
Total force = 0.037120 Total SCF correction = 0.000149
Entering Dynamics: iteration = 3
time = 0.0022 pico-seconds
Constrained forces (Ry/au):
atom 1 type 1 force = 0.00591805 -0.00565363 0.00000011
atom 2 type 1 force = -0.00368553 -0.00255126 0.00000054
atom 3 type 1 force = 0.00373349 0.00393066 -0.00847499
atom 4 type 1 force = -0.00279198 0.00269587 -0.00675819
atom 5 type 1 force = 0.00373413 0.00393170 0.00847663
atom 6 type 1 force = -0.00279150 0.00269541 0.00675830
atom 7 type 2 force = -0.00302270 -0.00092868 -0.00000014
atom 8 type 2 force = 0.00063564 -0.00149506 -0.00000165
atom 9 type 2 force = -0.00086403 -0.00104756 -0.00000104
atom 10 type 2 force = -0.00086556 -0.00157745 0.00000044
Total force = 0.020706
ATOMIC_POSITIONS (angstrom)
H -2.162652271 2.359655925 0.000000558
H 2.163277310 2.354866117 -0.000000618
H -1.862947998 -1.773585974 1.263576129
H 1.862408013 -1.770755763 1.262548443
H -1.862954375 -1.773588643 -1.263570480
H 1.862411507 -1.770758553 -1.262549986
Si -1.088217510 1.225995426 -0.000000865
Si 1.087276793 1.238062830 -0.000001242
Si -1.207273269 -1.139537445 -0.000000035
Si 1.208671802 -1.150397920 -0.000001903
kinetic energy (Ekin) = 0.00545801 Ry
temperature = 71.81260545 K
Ekin + Etot (const) = -37.93501891 Ry
MEAN-FORCE ESTIMATE 0.158606 0.158939 0.143094
Check: negative starting charge= -0.006051
second order charge density extrapolation
Check: negative starting charge= -0.006065
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 10.78 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.84E-09, avg # of iterations = 5.0
total cpu time spent up to now is 11.04 secs
total energy = -37.94136364 Ry
Harris-Foulkes estimate = -37.94136430 Ry
estimated scf accuracy < 0.00000150 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 6.82E-09, avg # of iterations = 3.0
total cpu time spent up to now is 11.14 secs
total energy = -37.94136389 Ry
Harris-Foulkes estimate = -37.94136403 Ry
estimated scf accuracy < 0.00000039 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.77E-09, avg # of iterations = 3.0
total cpu time spent up to now is 11.23 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.3106 -10.0749 -9.9705 -8.3431 -7.1163 -6.3784 -5.6240 -4.9214
-4.8088 -4.6067 -2.9760
! total energy = -37.94136396 Ry
Harris-Foulkes estimate = -37.94136396 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00737422 -0.00838359 -0.00000005
atom 2 type 1 force = -0.00449853 -0.00385701 -0.00000011
atom 3 type 1 force = 0.00608255 0.00585755 -0.01089489
atom 4 type 1 force = -0.00482406 0.00397847 -0.00860409
atom 5 type 1 force = 0.00608240 0.00585706 0.01089407
atom 6 type 1 force = -0.00482449 0.00397888 0.00860466
atom 7 type 2 force = -0.00372533 -0.00145973 -0.00000006
atom 8 type 2 force = 0.00123179 -0.01373308 -0.00000005
atom 9 type 2 force = -0.00490086 -0.00151093 0.00000039
atom 10 type 2 force = 0.00200231 0.00927238 0.00000014
Total force = 0.032992 Total SCF correction = 0.000098
Entering Dynamics: iteration = 4
time = 0.0029 pico-seconds
Constrained forces (Ry/au):
atom 1 type 1 force = 0.00737422 -0.00838359 -0.00000005
atom 2 type 1 force = -0.00449853 -0.00385701 -0.00000011
atom 3 type 1 force = 0.00608255 0.00585755 -0.01089489
atom 4 type 1 force = -0.00482406 0.00397847 -0.00860409
atom 5 type 1 force = 0.00608240 0.00585706 0.01089407
atom 6 type 1 force = -0.00482449 0.00397888 0.00860466
atom 7 type 2 force = -0.00372387 -0.00143064 -0.00000006
atom 8 type 2 force = 0.00064447 -0.00217756 -0.00000005
atom 9 type 2 force = -0.00115444 -0.00155687 0.00000039
atom 10 type 2 force = -0.00115826 -0.00226630 0.00000014
Total force = 0.028237
ATOMIC_POSITIONS (angstrom)
H -2.160173709 2.357610741 0.000000497
H 2.161656726 2.353950431 -0.000000560
H -1.861739336 -1.772179835 1.260102869
H 1.861555413 -1.769791598 1.259728175
H -1.861745420 -1.772182232 -1.260096860
H 1.861558914 -1.769794397 -1.259729662
Si -1.089993788 1.213898842 -0.000000848
Si 1.087719417 1.232097954 -0.000001501
Si -1.193043073 -1.128088404 -0.000000382
Si 1.194204859 -1.145565501 -0.000001725
kinetic energy (Ekin) = 0.00569643 Ry
temperature = 74.94954568 K
Ekin + Etot (const) = -37.93566752 Ry
MEAN-FORCE ESTIMATE 0.126887 0.128308 0.114100
Check: negative starting charge= -0.006065
second order charge density extrapolation
Check: negative starting charge= -0.006076
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 11.39 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.34E-08, avg # of iterations = 4.0
total cpu time spent up to now is 11.62 secs
total energy = -37.94125064 Ry
Harris-Foulkes estimate = -37.94125190 Ry
estimated scf accuracy < 0.00000251 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.14E-08, avg # of iterations = 3.0
total cpu time spent up to now is 11.73 secs
total energy = -37.94125121 Ry
Harris-Foulkes estimate = -37.94125151 Ry
estimated scf accuracy < 0.00000081 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 3.69E-09, avg # of iterations = 3.0
total cpu time spent up to now is 11.81 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.3801 -10.0695 -9.9697 -8.3206 -7.1390 -6.3541 -5.5691 -4.9278
-4.8403 -4.6481 -2.9860
! total energy = -37.94125134 Ry
Harris-Foulkes estimate = -37.94125135 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00824460 -0.01059580 0.00000006
atom 2 type 1 force = -0.00508961 -0.00497833 -0.00000022
atom 3 type 1 force = 0.00805811 0.00739032 -0.01247686
atom 4 type 1 force = -0.00661782 0.00496185 -0.00983209
atom 5 type 1 force = 0.00805835 0.00739068 0.01247468
atom 6 type 1 force = -0.00661727 0.00496153 0.00983410
atom 7 type 2 force = -0.00290427 0.00891184 -0.00000028
atom 8 type 2 force = 0.00033610 -0.00940571 -0.00000034
atom 9 type 2 force = -0.01799187 -0.01256420 -0.00000050
atom 10 type 2 force = 0.01452367 0.00392782 0.00000146
Total force = 0.044675 Total SCF correction = 0.000060
Entering Dynamics: iteration = 5
time = 0.0036 pico-seconds
Constrained forces (Ry/au):
atom 1 type 1 force = 0.00824460 -0.01059580 0.00000006
atom 2 type 1 force = -0.00508961 -0.00497833 -0.00000022
atom 3 type 1 force = 0.00805811 0.00739032 -0.01247686
atom 4 type 1 force = -0.00661782 0.00496185 -0.00983209
atom 5 type 1 force = 0.00805835 0.00739068 0.01247468
atom 6 type 1 force = -0.00661727 0.00496153 0.00983410
atom 7 type 2 force = -0.00337746 -0.00184229 -0.00000028
atom 8 type 2 force = 0.00003355 -0.00265027 -0.00000034
atom 9 type 2 force = -0.00134303 -0.00192849 -0.00000051
atom 10 type 2 force = -0.00134942 -0.00270920 0.00000147
Total force = 0.033883
ATOMIC_POSITIONS (angstrom)
H -2.156618129 2.354181394 0.000000443
H 2.159371269 2.352384410 -0.000000531
H -1.859478016 -1.769808275 1.254999717
H 1.859838306 -1.768179251 1.255623510
H -1.859483776 -1.769810353 -1.254993634
H 1.859841885 -1.768182100 -1.255624679
Si -1.092213394 1.201513404 -0.000000867
Si 1.088168383 1.225743099 -0.000001804
Si -1.178978353 -1.116843155 -0.000000798
Si 1.179551827 -1.141043171 -0.000001356
kinetic energy (Ekin) = 0.00620039 Ry
temperature = 81.58022086 K
Ekin + Etot (const) = -37.93505096 Ry
MEAN-FORCE ESTIMATE 0.104842 0.107487 0.093736
calculation of the mean force
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 11.90 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 7.0
total cpu time spent up to now is 12.08 secs
total energy = -37.93559441 Ry
Harris-Foulkes estimate = -37.94549939 Ry
estimated scf accuracy < 0.01819025 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 8.27E-05, avg # of iterations = 2.0
total cpu time spent up to now is 12.19 secs
total energy = -37.94004265 Ry
Harris-Foulkes estimate = -37.94044070 Ry
estimated scf accuracy < 0.00089614 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 4.07E-06, avg # of iterations = 2.0
total cpu time spent up to now is 12.29 secs
total energy = -37.94021017 Ry
Harris-Foulkes estimate = -37.94022026 Ry
estimated scf accuracy < 0.00004077 Ry
iteration # 4 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.85E-07, avg # of iterations = 3.0
total cpu time spent up to now is 12.39 secs
total energy = -37.94021727 Ry
Harris-Foulkes estimate = -37.94021977 Ry
estimated scf accuracy < 0.00001109 Ry
iteration # 5 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 5.04E-08, avg # of iterations = 3.0
total cpu time spent up to now is 12.49 secs
total energy = -37.94021881 Ry
Harris-Foulkes estimate = -37.94021853 Ry
estimated scf accuracy < 0.00000196 Ry
iteration # 6 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 8.93E-09, avg # of iterations = 2.0
total cpu time spent up to now is 12.58 secs
total energy = -37.94021894 Ry
Harris-Foulkes estimate = -37.94021900 Ry
estimated scf accuracy < 0.00000026 Ry
iteration # 7 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.20E-09, avg # of iterations = 3.0
total cpu time spent up to now is 12.67 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.4529 -10.0676 -9.9748 -8.3025 -7.1633 -6.3364 -5.5202 -4.9361
-4.8766 -4.6794 -2.9946
! total energy = -37.94021896 Ry
Harris-Foulkes estimate = -37.94021897 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00849569 -0.01221585 -0.00000003
atom 2 type 1 force = -0.00542183 -0.00587723 0.00000000
atom 3 type 1 force = 0.00958574 0.00845747 -0.01314834
atom 4 type 1 force = -0.00810412 0.00559989 -0.01036865
atom 5 type 1 force = 0.00958539 0.00845702 0.01314725
atom 6 type 1 force = -0.00810448 0.00560023 0.01036910
atom 7 type 2 force = -0.00124917 0.01946645 -0.00000006
atom 8 type 2 force = -0.00105185 -0.00513639 -0.00000006
atom 9 type 2 force = -0.03111428 -0.02342334 0.00000123
atom 10 type 2 force = 0.02737889 -0.00092826 -0.00000046
Total force = 0.063578 Total SCF correction = 0.000141
Constrained forces (Ry/au):
atom 1 type 1 force = 0.00849569 -0.01221585 -0.00000003
atom 2 type 1 force = -0.00542183 -0.00587723 0.00000000
atom 3 type 1 force = 0.00958574 0.00845747 -0.01314834
atom 4 type 1 force = -0.00810412 0.00559989 -0.01036865
atom 5 type 1 force = 0.00958539 0.00845702 0.01314725
atom 6 type 1 force = -0.00810448 0.00560023 0.01036910
atom 7 type 2 force = -0.00205684 -0.00211468 -0.00000006
atom 8 type 2 force = -0.00113902 -0.00287860 -0.00000006
atom 9 type 2 force = -0.00141641 -0.00213864 0.00000123
atom 10 type 2 force = -0.00142412 -0.00288961 -0.00000046
Total force = 0.037446
Damped Dynamics Calculation
Entering Dynamics: iteration = 1
ATOMIC_POSITIONS (angstrom)
H -2.155508309 2.352585598 0.000000440
H 2.158662997 2.351616648 -0.000000531
H -1.858225801 -1.768703449 1.253282108
H 1.858779639 -1.767447719 1.254269020
H -1.858231605 -1.768705585 -1.253276166
H 1.858783171 -1.767450525 -1.254270130
Si -1.092482086 1.201237157 -0.000000875
Si 1.088019589 1.225367058 -0.000001812
Si -1.179163383 -1.117122532 -0.000000637
Si 1.179365790 -1.141420650 -0.000001416
MEAN-FORCE ESTIMATE -0.005399 0.000565 -0.007223
Check: negative starting charge= -0.006080
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge= -0.006075
negative rho (up, down): 0.105E-05 0.000E+00
total cpu time spent up to now is 12.81 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
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 = 1.65E-08, avg # of iterations = 3.0
negative rho (up, down): 0.554E-07 0.000E+00
total cpu time spent up to now is 12.98 secs
total energy = -37.94055379 Ry
Harris-Foulkes estimate = -37.94055445 Ry
estimated scf accuracy < 0.00000436 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.98E-08, avg # of iterations = 2.0
total cpu time spent up to now is 13.08 secs
total energy = -37.94055436 Ry
Harris-Foulkes estimate = -37.94055418 Ry
estimated scf accuracy < 0.00000075 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 3.42E-09, avg # of iterations = 3.0
total cpu time spent up to now is 13.17 secs
total energy = -37.94055452 Ry
Harris-Foulkes estimate = -37.94055442 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 4 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 6.02E-10, avg # of iterations = 2.0
total cpu time spent up to now is 13.25 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.4538 -10.0711 -9.9798 -8.3085 -7.1656 -6.3427 -5.5276 -4.9358
-4.8769 -4.6785 -2.9935
! total energy = -37.94055455 Ry
Harris-Foulkes estimate = -37.94055453 Ry
estimated scf accuracy < 0.00000001 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00789547 -0.01159243 -0.00000001
atom 2 type 1 force = -0.00517462 -0.00563149 0.00000000
atom 3 type 1 force = 0.00907768 0.00795817 -0.01222663
atom 4 type 1 force = -0.00771267 0.00521822 -0.00963680
atom 5 type 1 force = 0.00907741 0.00795780 0.01222569
atom 6 type 1 force = -0.00771302 0.00521852 0.00963723
atom 7 type 2 force = -0.00055835 0.01888159 -0.00000005
atom 8 type 2 force = -0.00139347 -0.00532790 -0.00000004
atom 9 type 2 force = -0.03012817 -0.02247268 0.00000102
atom 10 type 2 force = 0.02662975 -0.00020980 -0.00000041
Total force = 0.060942 Total SCF correction = 0.000045
Constrained forces (Ry/au):
atom 1 type 1 force = 0.00789547 -0.01159243 -0.00000001
atom 2 type 1 force = -0.00517462 -0.00563149 0.00000000
atom 3 type 1 force = 0.00907768 0.00795817 -0.01222663
atom 4 type 1 force = -0.00771267 0.00521822 -0.00963680
atom 5 type 1 force = 0.00907741 0.00795780 0.01222569
atom 6 type 1 force = -0.00771302 0.00521852 0.00963723
atom 7 type 2 force = -0.00133683 -0.00193941 -0.00000005
atom 8 type 2 force = -0.00149767 -0.00262798 -0.00000004
atom 9 type 2 force = -0.00130437 -0.00194062 0.00000101
atom 10 type 2 force = -0.00131137 -0.00262079 -0.00000040
Total force = 0.035122
Entering Dynamics: iteration = 2
<vel(dt)|acc(dt)> = 0.99577460
ATOMIC_POSITIONS (angstrom)
H -2.150333562 2.344512945 0.000000473
H 2.155002313 2.347589858 -0.000000538
H -1.851940968 -1.763292959 1.245254367
H 1.853365785 -1.763999987 1.247951613
H -1.851946851 -1.763295256 -1.245248910
H 1.853369050 -1.764002634 -1.247952427
Si -1.092219329 1.200017319 -0.000000903
Si 1.086167756 1.223738307 -0.000001811
Si -1.179994540 -1.118301427 -0.000000232
Si 1.178530346 -1.143010165 -0.000001630
MEAN-FORCE ESTIMATE -0.007072 0.000827 -0.009490
Check: negative starting charge= -0.006075
first order charge density extrapolation
Check: negative starting charge= -0.006052
negative rho (up, down): 0.621E-04 0.000E+00
first order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 13.41 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
negative rho (up, down): 0.153E-04 0.000E+00
total cpu time spent up to now is 13.54 secs
total energy = -37.94187670 Ry
Harris-Foulkes estimate = -37.94188620 Ry
estimated scf accuracy < 0.00006102 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 2.77E-07, avg # of iterations = 2.0
negative rho (up, down): 0.923E-06 0.000E+00
total cpu time spent up to now is 13.63 secs
total energy = -37.94188464 Ry
Harris-Foulkes estimate = -37.94188135 Ry
estimated scf accuracy < 0.00000967 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 4.39E-08, avg # of iterations = 2.0
total cpu time spent up to now is 13.73 secs
total energy = -37.94188656 Ry
Harris-Foulkes estimate = -37.94188565 Ry
estimated scf accuracy < 0.00000109 Ry
iteration # 4 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 4.97E-09, avg # of iterations = 2.0
total cpu time spent up to now is 13.84 secs
total energy = -37.94188667 Ry
Harris-Foulkes estimate = -37.94188679 Ry
estimated scf accuracy < 0.00000030 Ry
iteration # 5 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.38E-09, avg # of iterations = 2.0
total cpu time spent up to now is 13.93 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.4606 -10.0904 -10.0025 -8.3348 -7.1766 -6.3726 -5.5622 -4.9364
-4.8752 -4.6755 -2.9926
! total energy = -37.94188677 Ry
Harris-Foulkes estimate = -37.94188674 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00528363 -0.00874215 -0.00000000
atom 2 type 1 force = -0.00416616 -0.00455757 -0.00000002
atom 3 type 1 force = 0.00657778 0.00555833 -0.00777380
atom 4 type 1 force = -0.00580178 0.00342781 -0.00615125
atom 5 type 1 force = 0.00657770 0.00555813 0.00777321
atom 6 type 1 force = -0.00580196 0.00342795 0.00615136
atom 7 type 2 force = 0.00097408 0.01618617 0.00000002
atom 8 type 2 force = -0.00131412 -0.00622770 -0.00000002
atom 9 type 2 force = -0.02522299 -0.01787890 0.00000065
atom 10 type 2 force = 0.02289383 0.00324791 -0.00000014
Total force = 0.048705 Total SCF correction = 0.000050
Constrained forces (Ry/au):
atom 1 type 1 force = 0.00528363 -0.00874215 -0.00000000
atom 2 type 1 force = -0.00416616 -0.00455757 -0.00000002
atom 3 type 1 force = 0.00657778 0.00555833 -0.00777380
atom 4 type 1 force = -0.00580178 0.00342781 -0.00615125
atom 5 type 1 force = 0.00657770 0.00555813 0.00777321
atom 6 type 1 force = -0.00580196 0.00342795 0.00615136
atom 7 type 2 force = 0.00032371 -0.00099138 0.00000002
atom 8 type 2 force = -0.00150331 -0.00137983 -0.00000002
atom 9 type 2 force = -0.00074271 -0.00095100 0.00000063
atom 10 type 2 force = -0.00074689 -0.00135031 -0.00000013
Total force = 0.024233
Entering Dynamics: iteration = 3
<vel(dt)|acc(dt)> = 0.99718649
ATOMIC_POSITIONS (angstrom)
H -2.142462461 2.331094416 0.000000526
H 2.148618613 2.340550675 -0.000000577
H -1.841801152 -1.754795673 1.233520783
H 1.844390755 -1.758831369 1.238690143
H -1.841807037 -1.754798165 -1.233516017
H 1.844393669 -1.758833841 -1.238690714
Si -1.090421545 1.198517426 -0.000000879
Si 1.082784726 1.221700510 -0.000001801
Si -1.181107219 -1.119689315 0.000000334
Si 1.177411652 -1.144958663 -0.000001798
MEAN-FORCE ESTIMATE -0.007453 0.001227 -0.010096
Check: negative starting charge= -0.006052
second order charge density extrapolation
Check: negative starting charge= -0.006009
negative rho (up, down): 0.417E-06 0.000E+00
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 14.10 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.65E-08, avg # of iterations = 3.0
total cpu time spent up to now is 14.30 secs
total energy = -37.94299234 Ry
Harris-Foulkes estimate = -37.94299592 Ry
estimated scf accuracy < 0.00000777 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 3.53E-08, avg # of iterations = 3.0
total cpu time spent up to now is 14.40 secs
total energy = -37.94299436 Ry
Harris-Foulkes estimate = -37.94299520 Ry
estimated scf accuracy < 0.00000269 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.22E-08, avg # of iterations = 3.0
total cpu time spent up to now is 14.49 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.4743 -10.1234 -10.0377 -8.3758 -7.1945 -6.4197 -5.6154 -4.9394
-4.8696 -4.6713 -2.9947
! total energy = -37.94299493 Ry
Harris-Foulkes estimate = -37.94299479 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00117215 -0.00411680 -0.00000010
atom 2 type 1 force = -0.00225892 -0.00247910 -0.00000032
atom 3 type 1 force = 0.00257722 0.00175299 -0.00072091
atom 4 type 1 force = -0.00273913 0.00065127 -0.00070366
atom 5 type 1 force = 0.00257861 0.00175447 0.00071794
atom 6 type 1 force = -0.00273940 0.00065098 0.00070707
atom 7 type 2 force = 0.00226107 0.01174815 -0.00000030
atom 8 type 2 force = -0.00040763 -0.00803927 0.00000064
atom 9 type 2 force = -0.01731017 -0.01056554 -0.00000295
atom 10 type 2 force = 0.01686619 0.00864285 0.00000258
Total force = 0.032331 Total SCF correction = 0.000076
Constrained forces (Ry/au):
atom 1 type 1 force = 0.00117215 -0.00411680 -0.00000010
atom 2 type 1 force = -0.00225892 -0.00247910 -0.00000032
atom 3 type 1 force = 0.00257722 0.00175299 -0.00072091
atom 4 type 1 force = -0.00273913 0.00065127 -0.00070366
atom 5 type 1 force = 0.00257861 0.00175447 0.00071794
atom 6 type 1 force = -0.00273940 0.00065098 0.00070707
atom 7 type 2 force = 0.00181980 0.00046773 -0.00000029
atom 8 type 2 force = -0.00074406 0.00037485 0.00000064
atom 9 type 2 force = 0.00016751 0.00053236 -0.00000297
atom 10 type 2 force = 0.00016621 0.00041125 0.00000260
Total force = 0.008464
Entering Dynamics: iteration = 4
<vel(dt)|acc(dt)> = 0.98052801
ATOMIC_POSITIONS (angstrom)
H -2.134692151 2.314051065 0.000000403
H 2.139998439 2.331054746 -0.000001175
H -1.829844860 -1.745503361 1.223700400
H 1.832998738 -1.753919699 1.230705139
H -1.829848232 -1.745503330 -1.223701418
H 1.833000902 -1.753922573 -1.230699377
Si -1.085668303 1.198236243 -0.000001399
Si 1.078788283 1.220869509 -0.000000634
Si -1.181622408 -1.119758407 -0.000004676
Si 1.176889594 -1.145648192 0.000002738
MEAN-FORCE ESTIMATE -0.007091 0.001823 -0.009781
Check: negative starting charge= -0.006009
second order charge density extrapolation
Check: negative starting charge= -0.005942
negative rho (up, down): 0.805E-05 0.000E+00
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 14.65 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.60E-08, avg # of iterations = 2.0
negative rho (up, down): 0.160E-05 0.000E+00
total cpu time spent up to now is 14.87 secs
total energy = -37.94294132 Ry
Harris-Foulkes estimate = -37.94294032 Ry
estimated scf accuracy < 0.00000359 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.63E-08, avg # of iterations = 3.0
negative rho (up, down): 0.284E-06 0.000E+00
total cpu time spent up to now is 14.97 secs
total energy = -37.94294278 Ry
Harris-Foulkes estimate = -37.94294205 Ry
estimated scf accuracy < 0.00000047 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 2.15E-09, avg # of iterations = 3.0
total cpu time spent up to now is 15.07 secs
total energy = -37.94294335 Ry
Harris-Foulkes estimate = -37.94294284 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 4 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 5.16E-10, avg # of iterations = 2.0
total cpu time spent up to now is 15.15 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.4916 -10.1617 -10.0706 -8.4206 -7.2148 -6.4674 -5.6671 -4.9447
-4.8562 -4.6663 -3.0026
! total energy = -37.94294345 Ry
Harris-Foulkes estimate = -37.94294335 Ry
estimated scf accuracy < 0.00000001 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00352298 0.00146951 0.00000001
atom 2 type 1 force = 0.00095994 0.00106874 0.00000015
atom 3 type 1 force = -0.00155134 -0.00205621 0.00627572
atom 4 type 1 force = 0.00062053 -0.00218122 0.00483648
atom 5 type 1 force = -0.00155232 -0.00205750 -0.00627845
atom 6 type 1 force = 0.00062042 -0.00218060 -0.00483573
atom 7 type 2 force = 0.00184208 0.00625273 -0.00000006
atom 8 type 2 force = 0.00142317 -0.01127327 0.00000037
atom 9 type 2 force = -0.00911193 -0.00314342 0.00000289
atom 10 type 2 force = 0.01027245 0.01410124 -0.00000136
Total force = 0.027104 Total SCF correction = 0.000060
Constrained forces (Ry/au):
atom 1 type 1 force = -0.00352298 0.00146951 0.00000001
atom 2 type 1 force = 0.00095994 0.00106874 0.00000015
atom 3 type 1 force = -0.00155134 -0.00205621 0.00627572
atom 4 type 1 force = 0.00062053 -0.00218122 0.00483648
atom 5 type 1 force = -0.00155232 -0.00205750 -0.00627845
atom 6 type 1 force = 0.00062042 -0.00218060 -0.00483573
atom 7 type 2 force = 0.00164476 0.00148603 -0.00000007
atom 8 type 2 force = 0.00089503 0.00146710 0.00000035
atom 9 type 2 force = 0.00094324 0.00151507 0.00000293
atom 10 type 2 force = 0.00094274 0.00146908 -0.00000137
Total force = 0.013412
Entering Dynamics: iteration = 5
<vel(dt)|acc(dt)> = -0.70231611
ATOMIC_POSITIONS (angstrom)
H -2.135152369 2.314243032 0.000000404
H 2.140123839 2.331194359 -0.000001156
H -1.830047517 -1.745771970 1.224520217
H 1.833079799 -1.754204639 1.231336944
H -1.830051017 -1.745772108 -1.224521593
H 1.833081949 -1.754207432 -1.231331084
Si -1.085453444 1.198430368 -0.000001408
Si 1.078905204 1.221061161 -0.000000588
Si -1.181499189 -1.119560489 -0.000004294
Si 1.177012747 -1.145456281 0.000002559
MEAN-FORCE ESTIMATE -0.006307 0.002582 -0.008972
Check: negative starting charge= -0.005942
second order charge density extrapolation
Check: negative starting charge= -0.005948
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 15.31 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.30E-10, avg # of iterations = 4.0
total cpu time spent up to now is 15.57 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.4912 -10.1605 -10.0684 -8.4189 -7.2141 -6.4654 -5.6646 -4.9447
-4.8557 -4.6665 -3.0030
! total energy = -37.94298631 Ry
Harris-Foulkes estimate = -37.94298623 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00333450 0.00130957 -0.00000008
atom 2 type 1 force = 0.00096828 0.00108245 -0.00000057
atom 3 type 1 force = -0.00134126 -0.00184354 0.00584052
atom 4 type 1 force = 0.00048848 -0.00202825 0.00452481
atom 5 type 1 force = -0.00134099 -0.00184511 -0.00584411
atom 6 type 1 force = 0.00048748 -0.00202757 -0.00452314
atom 7 type 2 force = 0.00157581 0.00639407 -0.00000004
atom 8 type 2 force = 0.00149035 -0.01128405 0.00000014
atom 9 type 2 force = -0.00953727 -0.00356405 0.00000320
atom 10 type 2 force = 0.01054362 0.01380648 -0.00000073
Total force = 0.026863 Total SCF correction = 0.000100
Constrained forces (Ry/au):
atom 1 type 1 force = -0.00333450 0.00130957 -0.00000008
atom 2 type 1 force = 0.00096828 0.00108245 -0.00000057
atom 3 type 1 force = -0.00134126 -0.00184354 0.00584052
atom 4 type 1 force = 0.00048848 -0.00202825 0.00452481
atom 5 type 1 force = -0.00134099 -0.00184511 -0.00584411
atom 6 type 1 force = 0.00048748 -0.00202757 -0.00452314
atom 7 type 2 force = 0.00136676 0.00134872 -0.00000005
atom 8 type 2 force = 0.00096786 0.00131926 0.00000012
atom 9 type 2 force = 0.00086925 0.00136934 0.00000324
atom 10 type 2 force = 0.00086865 0.00131514 -0.00000074
Total force = 0.012439
Entering Dynamics: iteration = 6
<vel(dt)|acc(dt)> = 0.99422822
ATOMIC_POSITIONS (angstrom)
H -2.137268717 2.314935950 0.000000211
H 2.140839869 2.332001875 -0.000002718
H -1.830682740 -1.746767502 1.228058042
H 1.833221788 -1.755430278 1.234118808
H -1.830684045 -1.746769241 -1.228063394
H 1.833221778 -1.755432477 -1.234110260
Si -1.084908995 1.199188111 -0.000001414
Si 1.079724694 1.221780567 -0.000000858
Si -1.180987495 -1.118801344 -0.000001446
Si 1.177523865 -1.144749660 0.000003032
MEAN-FORCE ESTIMATE -0.005767 0.003114 -0.008419
Check: negative starting charge= -0.005948
second order charge density extrapolation
Check: negative starting charge= -0.005974
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 15.73 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.82E-09, avg # of iterations = 4.0
total cpu time spent up to now is 15.98 secs
total energy = -37.94313382 Ry
Harris-Foulkes estimate = -37.94313425 Ry
estimated scf accuracy < 0.00000088 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 4.00E-09, avg # of iterations = 3.0
total cpu time spent up to now is 16.08 secs
total energy = -37.94313402 Ry
Harris-Foulkes estimate = -37.94313408 Ry
estimated scf accuracy < 0.00000017 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 7.58E-10, avg # of iterations = 3.0
total cpu time spent up to now is 16.17 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.4885 -10.1549 -10.0599 -8.4123 -7.2108 -6.4578 -5.6553 -4.9434
-4.8539 -4.6672 -3.0037
! total energy = -37.94313406 Ry
Harris-Foulkes estimate = -37.94313405 Ry
estimated scf accuracy < 9.8E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00262142 0.00070104 -0.00000006
atom 2 type 1 force = 0.00095876 0.00106905 0.00000022
atom 3 type 1 force = -0.00047905 -0.00097227 0.00399001
atom 4 type 1 force = -0.00006323 -0.00140568 0.00318312
atom 5 type 1 force = -0.00047817 -0.00097134 -0.00398822
atom 6 type 1 force = -0.00006260 -0.00140607 -0.00318381
atom 7 type 2 force = 0.00097362 0.00692253 -0.00000015
atom 8 type 2 force = 0.00137560 -0.01128324 0.00000003
atom 9 type 2 force = -0.01124270 -0.00524395 -0.00000105
atom 10 type 2 force = 0.01163919 0.01258992 -0.00000009
Total force = 0.026340 Total SCF correction = 0.000034
Constrained forces (Ry/au):
atom 1 type 1 force = -0.00262142 0.00070104 -0.00000006
atom 2 type 1 force = 0.00095876 0.00106905 0.00000022
atom 3 type 1 force = -0.00047905 -0.00097227 0.00399001
atom 4 type 1 force = -0.00006323 -0.00140568 0.00318312
atom 5 type 1 force = -0.00047817 -0.00097134 -0.00398822
atom 6 type 1 force = -0.00006260 -0.00140607 -0.00318381
atom 7 type 2 force = 0.00071872 0.00077269 -0.00000015
atom 8 type 2 force = 0.00087942 0.00072327 0.00000001
atom 9 type 2 force = 0.00057416 0.00077868 -0.00000103
atom 10 type 2 force = 0.00057341 0.00071062 -0.00000009
Total force = 0.008486
Entering Dynamics: iteration = 7
<vel(dt)|acc(dt)> = 0.99353430
ATOMIC_POSITIONS (angstrom)
H -2.140916808 2.315793266 -0.000000085
H 2.142271764 2.333609650 -0.000004314
H -1.831179924 -1.747986676 1.233515617
H 1.833001902 -1.757344226 1.238511356
H -1.831177238 -1.747988517 -1.233522068
H 1.833000210 -1.757346501 -1.238500919
Si -1.084287230 1.200192756 -0.000001558
Si 1.081215596 1.222694571 -0.000001327
Si -1.180219185 -1.117802705 -0.000000850
Si 1.178290914 -1.143865618 0.000004149
MEAN-FORCE ESTIMATE -0.005430 0.003476 -0.008089
Check: negative starting charge= -0.005974
second order charge density extrapolation
Check: negative starting charge= -0.006007
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 16.33 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.40E-08, avg # of iterations = 3.0
total cpu time spent up to now is 16.55 secs
total energy = -37.94325900 Ry
Harris-Foulkes estimate = -37.94326114 Ry
estimated scf accuracy < 0.00000412 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.87E-08, avg # of iterations = 3.0
total cpu time spent up to now is 16.65 secs
total energy = -37.94325994 Ry
Harris-Foulkes estimate = -37.94326034 Ry
estimated scf accuracy < 0.00000100 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 4.56E-09, avg # of iterations = 3.0
total cpu time spent up to now is 16.74 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.4839 -10.1457 -10.0471 -8.4014 -7.2048 -6.4477 -5.6427 -4.9401
-4.8508 -4.6678 -3.0034
! total energy = -37.94326012 Ry
Harris-Foulkes estimate = -37.94326013 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00149704 -0.00025538 -0.00000037
atom 2 type 1 force = 0.00080752 0.00088833 -0.00000020
atom 3 type 1 force = 0.00070786 0.00022409 0.00133990
atom 4 type 1 force = -0.00083705 -0.00050597 0.00119719
atom 5 type 1 force = 0.00070885 0.00022479 -0.00133878
atom 6 type 1 force = -0.00083671 -0.00050648 -0.00119686
atom 7 type 2 force = 0.00027967 0.00773860 0.00000048
atom 8 type 2 force = 0.00106632 -0.01110066 0.00000004
atom 9 type 2 force = -0.01358233 -0.00754286 -0.00000163
atom 10 type 2 force = 0.01318289 0.01083553 0.00000021
Total force = 0.027021 Total SCF correction = 0.000072
Constrained forces (Ry/au):
atom 1 type 1 force = -0.00149704 -0.00025538 -0.00000037
atom 2 type 1 force = 0.00080752 0.00088833 -0.00000020
atom 3 type 1 force = 0.00070786 0.00022409 0.00133990
atom 4 type 1 force = -0.00083705 -0.00050597 0.00119719
atom 5 type 1 force = 0.00070885 0.00022479 -0.00133878
atom 6 type 1 force = -0.00083671 -0.00050648 -0.00119686
atom 7 type 2 force = -0.00003942 0.00002824 0.00000049
atom 8 type 2 force = 0.00061301 -0.00004949 0.00000002
atom 9 type 2 force = 0.00018696 0.00001887 -0.00000161
atom 10 type 2 force = 0.00018601 -0.00006701 0.00000021
Total force = 0.003698
Damped Dynamics: convergence achieved in 8 steps
End of damped dynamics calculation
Final energy = -37.9432601209 Ry
CELL_PARAMETERS (alat)
1.000000000 0.000000000 0.000000000
0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 1.000000000
ATOMIC_POSITIONS (angstrom)
H -2.140916808 2.315793266 -0.000000085
H 2.142271764 2.333609650 -0.000004314
H -1.831179924 -1.747986676 1.233515617
H 1.833001902 -1.757344226 1.238511356
H -1.831177238 -1.747988517 -1.233522068
H 1.833000210 -1.757346501 -1.238500919
Si -1.084287230 1.200192756 -0.000001558
Si 1.081215596 1.222694571 -0.000001327
Si -1.180219185 -1.117802705 -0.000000850
Si 1.178290914 -1.143865618 0.000004149
MEAN-FORCE ESTIMATE -0.005256 0.003704 -0.007938
adiabatic switch of the system to the new coarse-grained positions
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 16.83 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 4.99E-10, avg # of iterations = 5.0
total cpu time spent up to now is 17.08 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.4841 -10.1459 -10.0474 -8.4017 -7.2050 -6.4479 -5.6428 -4.9403
-4.8509 -4.6682 -3.0037
! total energy = -37.94326010 Ry
Harris-Foulkes estimate = -37.94326014 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00150716 -0.00025036 0.00000059
atom 2 type 1 force = 0.00079553 0.00087747 0.00000034
atom 3 type 1 force = 0.00070993 0.00022854 0.00133157
atom 4 type 1 force = -0.00084033 -0.00050686 0.00118985
atom 5 type 1 force = 0.00070985 0.00022841 -0.00133096
atom 6 type 1 force = -0.00083978 -0.00050732 -0.00119008
atom 7 type 2 force = 0.00029601 0.00774378 -0.00000020
atom 8 type 2 force = 0.00108077 -0.01109909 0.00000035
atom 9 type 2 force = -0.01358569 -0.00755615 -0.00000071
atom 10 type 2 force = 0.01318087 0.01084159 -0.00000074
Total force = 0.027028 Total SCF correction = 0.000167
Molecular Dynamics Calculation
mass H = 1.00
mass Si = 1.00
Time step = 15.00 a.u., 0.7257 femto-seconds
Entering Dynamics: iteration = 1
time = 0.0007 pico-seconds
Constrained forces (Ry/au):
atom 1 type 1 force = -0.00150716 -0.00025036 0.00000059
atom 2 type 1 force = 0.00079553 0.00087747 0.00000034
atom 3 type 1 force = 0.00070993 0.00022854 0.00133157
atom 4 type 1 force = -0.00084033 -0.00050686 0.00118985
atom 5 type 1 force = 0.00070985 0.00022841 -0.00133096
atom 6 type 1 force = -0.00083978 -0.00050732 -0.00119008
atom 7 type 2 force = -0.00003825 -0.00033311 -0.00000020
atom 8 type 2 force = 0.00062511 0.00000928 0.00000032
atom 9 type 2 force = 0.00082611 0.00036517 -0.00000068
atom 10 type 2 force = -0.00044101 -0.00011121 -0.00000075
Total force = 0.003831
ATOMIC_POSITIONS (angstrom)
H -2.141113694 2.315760560 -0.000000007
H 2.142375687 2.333724276 -0.000004270
H -1.831087183 -1.747956820 1.233689564
H 1.832892128 -1.757410439 1.238666790
H -1.831084508 -1.747958679 -1.233695936
H 1.832890507 -1.757412774 -1.238656382
Si -1.084724454 1.189705387 -0.000001582
Si 1.081231712 1.224293648 -0.000001289
Si -1.161336002 -1.107513849 -0.000000903
Si 1.159955809 -1.145275310 0.000004016
kinetic energy (Ekin) = 0.00000000 Ry
temperature = 0.00000000 K
Ekin + Etot (const) = -37.94326010 Ry
MEAN-FORCE ESTIMATE -0.211231 0.156711 -0.361221
Check: negative starting charge= -0.006007
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge= -0.006028
negative rho (up, down): 0.651E-06 0.000E+00
total cpu time spent up to now is 17.22 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
negative rho (up, down): 0.812E-07 0.000E+00
total cpu time spent up to now is 17.37 secs
total energy = -37.94098767 Ry
Harris-Foulkes estimate = -37.94104951 Ry
estimated scf accuracy < 0.00019429 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 8.83E-07, avg # of iterations = 2.0
total cpu time spent up to now is 17.47 secs
total energy = -37.94101544 Ry
Harris-Foulkes estimate = -37.94101671 Ry
estimated scf accuracy < 0.00002879 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.31E-07, avg # of iterations = 2.0
total cpu time spent up to now is 17.56 secs
total energy = -37.94101749 Ry
Harris-Foulkes estimate = -37.94101677 Ry
estimated scf accuracy < 0.00000838 Ry
iteration # 4 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 3.81E-08, avg # of iterations = 1.0
total cpu time spent up to now is 17.65 secs
total energy = -37.94101781 Ry
Harris-Foulkes estimate = -37.94101791 Ry
estimated scf accuracy < 0.00000036 Ry
iteration # 5 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.64E-09, avg # of iterations = 2.0
total cpu time spent up to now is 17.74 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.5508 -10.1514 -10.0227 -8.3743 -7.2240 -6.4203 -5.5749 -4.9711
-4.8803 -4.6810 -3.0114
! total energy = -37.94101782 Ry
Harris-Foulkes estimate = -37.94101787 Ry
estimated scf accuracy < 0.00000009 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00049765 -0.00373235 -0.00000014
atom 2 type 1 force = 0.00113991 0.00114859 0.00000006
atom 3 type 1 force = 0.00405829 0.00295199 -0.00283805
atom 4 type 1 force = -0.00338208 0.00083237 -0.00140355
atom 5 type 1 force = 0.00405909 0.00295267 0.00283935
atom 6 type 1 force = -0.00338147 0.00083194 0.00140292
atom 7 type 2 force = -0.00104837 0.02000961 0.00000009
atom 8 type 2 force = 0.00027809 -0.01231250 0.00000006
atom 9 type 2 force = -0.03432592 -0.02125599 -0.00000104
atom 10 type 2 force = 0.03210481 0.00857367 0.00000030
Total force = 0.058301 Total SCF correction = 0.000256
Entering Dynamics: iteration = 2
time = 0.0015 pico-seconds
Constrained forces (Ry/au):
atom 1 type 1 force = 0.00049765 -0.00373235 -0.00000014
atom 2 type 1 force = 0.00113991 0.00114859 0.00000006
atom 3 type 1 force = 0.00405829 0.00295199 -0.00283805
atom 4 type 1 force = -0.00338208 0.00083237 -0.00140355
atom 5 type 1 force = 0.00405909 0.00295267 0.00283935
atom 6 type 1 force = -0.00338147 0.00083194 0.00140292
atom 7 type 2 force = -0.00174487 -0.00087515 0.00000009
atom 8 type 2 force = -0.00007799 -0.00159451 0.00000003
atom 9 type 2 force = -0.00057746 -0.00090891 -0.00000098
atom 10 type 2 force = -0.00059106 -0.00160665 0.00000026
Total force = 0.011042
ATOMIC_POSITIONS (angstrom)
H -2.141245570 2.315240286 0.000000052
H 2.142628520 2.333988946 -0.000004218
H -1.830464296 -1.747541337 1.233492767
H 1.832340541 -1.757367916 1.238638874
H -1.830461526 -1.747543125 -1.233498891
H 1.832339072 -1.757370368 -1.238628577
Si -1.085392129 1.179028339 -0.000001592
Si 1.081239995 1.225613532 -0.000001246
Si -1.142495310 -1.097268866 -0.000001085
Si 1.141510705 -1.146823492 0.000003917
kinetic energy (Ekin) = 0.00663072 Ry
temperature = 87.24218501 K
Ekin + Etot (const) = -37.93438710 Ry
MEAN-FORCE ESTIMATE -0.144303 0.106261 -0.246324
Check: negative starting charge= -0.006028
first order charge density extrapolation
Check: negative starting charge= -0.006046
first order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 17.89 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.13E-08, avg # of iterations = 4.0
total cpu time spent up to now is 18.11 secs
total energy = -37.93684499 Ry
Harris-Foulkes estimate = -37.93684586 Ry
estimated scf accuracy < 0.00000227 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.03E-08, avg # of iterations = 3.0
total cpu time spent up to now is 18.21 secs
total energy = -37.93684553 Ry
Harris-Foulkes estimate = -37.93684575 Ry
estimated scf accuracy < 0.00000079 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 3.60E-09, avg # of iterations = 3.0
total cpu time spent up to now is 18.30 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.6214 -10.1597 -10.0002 -8.3469 -7.2423 -6.3959 -5.5076 -5.0128
-4.9153 -4.6736 -3.0187
! total energy = -37.93684570 Ry
Harris-Foulkes estimate = -37.93684565 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00225254 -0.00697532 -0.00000001
atom 2 type 1 force = 0.00132605 0.00124946 0.00000001
atom 3 type 1 force = 0.00718022 0.00539974 -0.00646654
atom 4 type 1 force = -0.00586230 0.00203986 -0.00377323
atom 5 type 1 force = 0.00718134 0.00540138 0.00646418
atom 6 type 1 force = -0.00586136 0.00203863 0.00377587
atom 7 type 2 force = -0.00206150 0.03272406 0.00000077
atom 8 type 2 force = -0.00052915 -0.01332061 0.00000062
atom 9 type 2 force = -0.05643398 -0.03493529 -0.00000341
atom 10 type 2 force = 0.05280813 0.00637808 0.00000173
Total force = 0.094314 Total SCF correction = 0.000098
Entering Dynamics: iteration = 3
time = 0.0022 pico-seconds
Constrained forces (Ry/au):
atom 1 type 1 force = 0.00225254 -0.00697532 -0.00000001
atom 2 type 1 force = 0.00132605 0.00124946 0.00000001
atom 3 type 1 force = 0.00718022 0.00539974 -0.00646654
atom 4 type 1 force = -0.00586230 0.00203986 -0.00377323
atom 5 type 1 force = 0.00718134 0.00540138 0.00646418
atom 6 type 1 force = -0.00586136 0.00203863 0.00377587
atom 7 type 2 force = -0.00292447 -0.00167660 0.00000078
atom 8 type 2 force = -0.00079443 -0.00287834 0.00000059
atom 9 type 2 force = -0.00123489 -0.00171354 -0.00000329
atom 10 type 2 force = -0.00126271 -0.00288529 0.00000163
Total force = 0.021031
ATOMIC_POSITIONS (angstrom)
H -2.141083189 2.313808804 0.000000111
H 2.143054579 2.334416837 -0.000004164
H -1.828903433 -1.746420468 1.232451225
H 1.831023145 -1.757058921 1.238118050
H -1.828900424 -1.746421970 -1.232457408
H 1.831021948 -1.757061649 -1.238107518
Si -1.086443833 1.168052723 -0.000001502
Si 1.081146315 1.226485903 -0.000001125
Si -1.123780708 -1.087168899 -0.000001697
Si 1.122865601 -1.148676360 0.000004030
kinetic energy (Ekin) = 0.00672318 Ry
temperature = 88.45879634 K
Ekin + Etot (const) = -37.93012252 Ry
MEAN-FORCE ESTIMATE -0.112529 0.081002 -0.191536
Check: negative starting charge= -0.006046
second order charge density extrapolation
Check: negative starting charge= -0.006059
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 18.46 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.88E-08, avg # of iterations = 4.0
total cpu time spent up to now is 18.69 secs
total energy = -37.93072676 Ry
Harris-Foulkes estimate = -37.93073481 Ry
estimated scf accuracy < 0.00001561 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 7.10E-08, avg # of iterations = 3.0
total cpu time spent up to now is 18.79 secs
total energy = -37.93073057 Ry
Harris-Foulkes estimate = -37.93073259 Ry
estimated scf accuracy < 0.00000558 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 2.54E-08, avg # of iterations = 3.0
total cpu time spent up to now is 18.87 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.6973 -10.1718 -9.9823 -8.3204 -7.2605 -6.3789 -5.4460 -5.0684
-4.9437 -4.6565 -3.0253
! total energy = -37.93073149 Ry
Harris-Foulkes estimate = -37.93073149 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00361571 -0.00989353 -0.00000094
atom 2 type 1 force = 0.00132948 0.00112789 -0.00000048
atom 3 type 1 force = 0.00995351 0.00745681 -0.00938165
atom 4 type 1 force = -0.00821706 0.00304355 -0.00579215
atom 5 type 1 force = 0.00995444 0.00745805 0.00938197
atom 6 type 1 force = -0.00821618 0.00304342 0.00579166
atom 7 type 2 force = -0.00257392 0.04576827 0.00000084
atom 8 type 2 force = -0.00138229 -0.01409795 0.00000069
atom 9 type 2 force = -0.07977261 -0.04828406 -0.00000086
atom 10 type 2 force = 0.07530891 0.00437754 0.00000094
Total force = 0.132317 Total SCF correction = 0.000122
Entering Dynamics: iteration = 4
time = 0.0029 pico-seconds
Constrained forces (Ry/au):
atom 1 type 1 force = 0.00361571 -0.00989353 -0.00000094
atom 2 type 1 force = 0.00132948 0.00112789 -0.00000048
atom 3 type 1 force = 0.00995351 0.00745681 -0.00938165
atom 4 type 1 force = -0.00821706 0.00304355 -0.00579215
atom 5 type 1 force = 0.00995444 0.00745805 0.00938197
atom 6 type 1 force = -0.00821618 0.00304342 0.00579166
atom 7 type 2 force = -0.00336980 -0.00230467 0.00000083
atom 8 type 2 force = -0.00156311 -0.00380340 0.00000066
atom 9 type 2 force = -0.00172200 -0.00232616 -0.00000066
atom 10 type 2 force = -0.00176499 -0.00380197 0.00000076
Total force = 0.029658
ATOMIC_POSITIONS (angstrom)
H -2.140448477 2.311084899 0.000000047
H 2.143654312 2.334992068 -0.000004173
H -1.826042311 -1.744325491 1.230184128
H 1.828632328 -1.756352336 1.236840577
H -1.826038940 -1.744326547 -1.230190330
H 1.828631518 -1.756355358 -1.236829877
Si -1.087937149 1.156691256 -0.000001302
Si 1.080849704 1.226789546 -0.000000918
Si -1.105252946 -1.077289026 -0.000002395
Si 1.103951963 -1.150953009 0.000004243
kinetic energy (Ekin) = 0.00697716 Ry
temperature = 91.80037832 K
Ekin + Etot (const) = -37.92375433 Ry
MEAN-FORCE ESTIMATE -0.094831 0.065831 -0.160957
Check: negative starting charge= -0.006059
second order charge density extrapolation
Check: negative starting charge= -0.006069
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 19.03 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.40E-08, avg # of iterations = 3.0
total cpu time spent up to now is 19.27 secs
total energy = -37.92270133 Ry
Harris-Foulkes estimate = -37.92270269 Ry
estimated scf accuracy < 0.00000274 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.25E-08, avg # of iterations = 3.0
total cpu time spent up to now is 19.37 secs
total energy = -37.92270190 Ry
Harris-Foulkes estimate = -37.92270220 Ry
estimated scf accuracy < 0.00000078 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 3.53E-09, avg # of iterations = 3.0
total cpu time spent up to now is 19.45 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.7780 -10.1875 -9.9686 -8.2962 -7.2793 -6.3687 -5.3895 -5.1338
-4.9632 -4.6346 -3.0306
! total energy = -37.92270203 Ry
Harris-Foulkes estimate = -37.92270204 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00450151 -0.01234712 -0.00000017
atom 2 type 1 force = 0.00106615 0.00071816 -0.00000009
atom 3 type 1 force = 0.01223271 0.00901606 -0.01142284
atom 4 type 1 force = -0.01031018 0.00374992 -0.00728913
atom 5 type 1 force = 0.01223355 0.00901617 0.01142100
atom 6 type 1 force = -0.01030882 0.00374960 0.00728926
atom 7 type 2 force = -0.00256977 0.05908186 0.00000160
atom 8 type 2 force = -0.00212135 -0.01451234 0.00000226
atom 9 type 2 force = -0.10423659 -0.06111864 -0.00000160
atom 10 type 2 force = 0.09951280 0.00264633 -0.00000028
Total force = 0.171660 Total SCF correction = 0.000104
Entering Dynamics: iteration = 5
time = 0.0036 pico-seconds
Constrained forces (Ry/au):
atom 1 type 1 force = 0.00450151 -0.01234712 -0.00000017
atom 2 type 1 force = 0.00106615 0.00071816 -0.00000009
atom 3 type 1 force = 0.01223271 0.00901606 -0.01142284
atom 4 type 1 force = -0.01031018 0.00374992 -0.00728913
atom 5 type 1 force = 0.01223355 0.00901617 0.01142100
atom 6 type 1 force = -0.01030882 0.00374960 0.00728926
atom 7 type 2 force = -0.00304875 -0.00271328 0.00000156
atom 8 type 2 force = -0.00222115 -0.00424034 0.00000224
atom 9 type 2 force = -0.00204577 -0.00271500 -0.00000126
atom 10 type 2 force = -0.00209923 -0.00423418 -0.00000056
Total force = 0.036299
ATOMIC_POSITIONS (angstrom)
H -2.139225719 2.306748050 -0.000000039
H 2.144393320 2.335661115 -0.000004193
H -1.821583191 -1.741052718 1.226424830
H 1.824894658 -1.755155888 1.234610903
H -1.821579349 -1.741053312 -1.226431290
H 1.824894414 -1.755159246 -1.234600016
Si -1.089829423 1.144886288 -0.000000898
Si 1.080263636 1.226467297 -0.000000418
Si -1.086951077 -1.067676121 -0.000003258
Si 1.084722733 -1.153709464 0.000004382
kinetic energy (Ekin) = 0.00753415 Ry
temperature = 99.12884247 K
Ekin + Etot (const) = -37.91516788 Ry
MEAN-FORCE ESTIMATE -0.084176 0.055715 -0.142612
calculation of the mean force
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 19.54 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 7.0
total cpu time spent up to now is 19.73 secs
total energy = -37.90762634 Ry
Harris-Foulkes estimate = -37.91874691 Ry
estimated scf accuracy < 0.02054167 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 9.34E-05, avg # of iterations = 2.0
total cpu time spent up to now is 19.83 secs
total energy = -37.91251084 Ry
Harris-Foulkes estimate = -37.91310368 Ry
estimated scf accuracy < 0.00134162 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 6.10E-06, avg # of iterations = 2.0
total cpu time spent up to now is 19.93 secs
total energy = -37.91274747 Ry
Harris-Foulkes estimate = -37.91277038 Ry
estimated scf accuracy < 0.00007135 Ry
iteration # 4 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 3.24E-07, avg # of iterations = 4.0
total cpu time spent up to now is 20.04 secs
total energy = -37.91276179 Ry
Harris-Foulkes estimate = -37.91277049 Ry
estimated scf accuracy < 0.00003124 Ry
iteration # 5 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.42E-07, avg # of iterations = 3.0
total cpu time spent up to now is 20.14 secs
total energy = -37.91276541 Ry
Harris-Foulkes estimate = -37.91276531 Ry
estimated scf accuracy < 0.00000378 Ry
iteration # 6 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.72E-08, avg # of iterations = 3.0
total cpu time spent up to now is 20.24 secs
total energy = -37.91276580 Ry
Harris-Foulkes estimate = -37.91276606 Ry
estimated scf accuracy < 0.00000115 Ry
iteration # 7 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 5.22E-09, avg # of iterations = 3.0
total cpu time spent up to now is 20.33 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.8636 -10.2072 -9.9596 -8.2750 -7.2994 -6.3676 -5.3412 -5.2036
-4.9766 -4.6101 -3.0350
! total energy = -37.91276595 Ry
Harris-Foulkes estimate = -37.91276594 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00487443 -0.01425425 -0.00000014
atom 2 type 1 force = 0.00052887 0.00002181 0.00000014
atom 3 type 1 force = 0.01392595 0.01001268 -0.01252817
atom 4 type 1 force = -0.01206559 0.00415493 -0.00821633
atom 5 type 1 force = 0.01392583 0.01001254 0.01252771
atom 6 type 1 force = -0.01206512 0.00415484 0.00821611
atom 7 type 2 force = -0.00208652 0.07269038 0.00000010
atom 8 type 2 force = -0.00272859 -0.01459152 -0.00000004
atom 9 type 2 force = -0.12997379 -0.07335535 0.00000070
atom 10 type 2 force = 0.12566454 0.00115395 -0.00000008
Total force = 0.212523 Total SCF correction = 0.000114
Constrained forces (Ry/au):
atom 1 type 1 force = 0.00487443 -0.01425425 -0.00000014
atom 2 type 1 force = 0.00052887 0.00002181 0.00000014
atom 3 type 1 force = 0.01392595 0.01001268 -0.01252817
atom 4 type 1 force = -0.01206559 0.00415493 -0.00821633
atom 5 type 1 force = 0.01392583 0.01001254 0.01252771
atom 6 type 1 force = -0.01206512 0.00415484 0.00821611
atom 7 type 2 force = -0.00198823 -0.00286591 0.00000001
atom 8 type 2 force = -0.00274809 -0.00418575 -0.00000006
atom 9 type 2 force = -0.00216791 -0.00286614 0.00000123
atom 10 type 2 force = -0.00222015 -0.00418476 -0.00000051
Total force = 0.040777
Damped Dynamics Calculation
Entering Dynamics: iteration = 1
ATOMIC_POSITIONS (angstrom)
H -2.138588956 2.304885973 -0.000000057
H 2.144462407 2.335663965 -0.000004176
H -1.819764000 -1.739744730 1.224788234
H 1.823318492 -1.754613116 1.233537577
H -1.819760173 -1.739745342 -1.224794755
H 1.823318309 -1.754616486 -1.233526719
Si -1.090089152 1.144511905 -0.000000896
Si 1.079904644 1.225920500 -0.000000426
Si -1.087234277 -1.068050534 -0.000003098
Si 1.084432708 -1.154256133 0.000004316
MEAN-FORCE ESTIMATE -0.018889 0.002601 -0.032001
Check: negative starting charge= -0.006081
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge= -0.006077
negative rho (up, down): 0.221E-05 0.000E+00
total cpu time spent up to now is 20.47 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
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 = 1.96E-08, avg # of iterations = 3.0
negative rho (up, down): 0.346E-06 0.000E+00
total cpu time spent up to now is 20.64 secs
total energy = -37.91316370 Ry
Harris-Foulkes estimate = -37.91316453 Ry
estimated scf accuracy < 0.00000529 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 2.40E-08, avg # of iterations = 2.0
total cpu time spent up to now is 20.74 secs
total energy = -37.91316449 Ry
Harris-Foulkes estimate = -37.91316427 Ry
estimated scf accuracy < 0.00000087 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 3.94E-09, avg # of iterations = 2.0
total cpu time spent up to now is 20.83 secs
total energy = -37.91316471 Ry
Harris-Foulkes estimate = -37.91316456 Ry
estimated scf accuracy < 0.00000017 Ry
iteration # 4 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 7.94E-10, avg # of iterations = 2.0
total cpu time spent up to now is 20.91 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.8645 -10.2096 -9.9633 -8.2790 -7.3011 -6.3749 -5.3497 -5.2035
-4.9755 -4.6094 -3.0342
! total energy = -37.91316474 Ry
Harris-Foulkes estimate = -37.91316473 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00435398 -0.01366448 -0.00000013
atom 2 type 1 force = 0.00030466 -0.00021296 0.00000014
atom 3 type 1 force = 0.01329663 0.00944279 -0.01157462
atom 4 type 1 force = -0.01162185 0.00379089 -0.00753874
atom 5 type 1 force = 0.01329658 0.00944269 0.01157419
atom 6 type 1 force = -0.01162141 0.00379079 0.00753858
atom 7 type 2 force = -0.00160699 0.07217033 0.00000007
atom 8 type 2 force = -0.00245240 -0.01427842 -0.00000008
atom 9 type 2 force = -0.12878875 -0.07230568 0.00000058
atom 10 type 2 force = 0.12483955 0.00182405 0.00000002
Total force = 0.210338 Total SCF correction = 0.000085
Constrained forces (Ry/au):
atom 1 type 1 force = 0.00435398 -0.01366448 -0.00000013
atom 2 type 1 force = 0.00030466 -0.00021296 0.00000014
atom 3 type 1 force = 0.01329663 0.00944279 -0.01157462
atom 4 type 1 force = -0.01162185 0.00379089 -0.00753874
atom 5 type 1 force = 0.01329658 0.00944269 0.01157419
atom 6 type 1 force = -0.01162141 0.00379079 0.00753858
atom 7 type 2 force = -0.00151053 -0.00258594 -0.00000000
atom 8 type 2 force = -0.00247251 -0.00370902 -0.00000011
atom 9 type 2 force = -0.00199051 -0.00258656 0.00000108
atom 10 type 2 force = -0.00203503 -0.00370818 -0.00000039
Total force = 0.038413
Entering Dynamics: iteration = 2
<vel(dt)|acc(dt)> = 0.99540416
ATOMIC_POSITIONS (angstrom)
H -2.135972232 2.294644407 -0.000000155
H 2.144280349 2.335029958 -0.000004043
H -1.809905921 -1.732982984 1.216995794
H 1.814495364 -1.752161552 1.228572125
H -1.809902011 -1.732983609 -1.217002611
H 1.814495496 -1.752165031 -1.228561304
Si -1.090419202 1.142901086 -0.000000931
Si 1.078379837 1.223756294 -0.000000605
Si -1.088548279 -1.069662619 -0.000002473
Si 1.083096602 -1.156419949 0.000004206
MEAN-FORCE ESTIMATE -0.025052 0.003496 -0.042500
Check: negative starting charge= -0.006077
first order charge density extrapolation
Check: negative starting charge= -0.006058
negative rho (up, down): 0.109E-03 0.000E+00
first order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 21.07 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
negative rho (up, down): 0.298E-04 0.000E+00
total cpu time spent up to now is 21.20 secs
total energy = -37.91484654 Ry
Harris-Foulkes estimate = -37.91485954 Ry
estimated scf accuracy < 0.00008136 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 3.70E-07, avg # of iterations = 2.0
negative rho (up, down): 0.375E-05 0.000E+00
total cpu time spent up to now is 21.29 secs
total energy = -37.91485899 Ry
Harris-Foulkes estimate = -37.91485436 Ry
estimated scf accuracy < 0.00001271 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 5.78E-08, avg # of iterations = 1.0
total cpu time spent up to now is 21.38 secs
total energy = -37.91486174 Ry
Harris-Foulkes estimate = -37.91485971 Ry
estimated scf accuracy < 0.00000182 Ry
iteration # 4 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 8.27E-09, avg # of iterations = 3.0
total cpu time spent up to now is 21.48 secs
total energy = -37.91486198 Ry
Harris-Foulkes estimate = -37.91486201 Ry
estimated scf accuracy < 0.00000029 Ry
iteration # 5 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.34E-09, avg # of iterations = 4.0
total cpu time spent up to now is 21.60 secs
total energy = -37.91486210 Ry
Harris-Foulkes estimate = -37.91486215 Ry
estimated scf accuracy < 0.00000032 Ry
iteration # 6 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.34E-09, avg # of iterations = 3.0
total cpu time spent up to now is 21.69 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.8692 -10.2238 -9.9831 -8.3019 -7.3104 -6.4121 -5.3918 -5.1993
-4.9716 -4.6080 -3.0317
! total energy = -37.91486210 Ry
Harris-Foulkes estimate = -37.91486212 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00183165 -0.01064930 -0.00000013
atom 2 type 1 force = -0.00038980 -0.00090182 0.00000010
atom 3 type 1 force = 0.01004706 0.00654530 -0.00673083
atom 4 type 1 force = -0.00934397 0.00203232 -0.00422856
atom 5 type 1 force = 0.01004720 0.00654536 0.00673081
atom 6 type 1 force = -0.00934359 0.00203221 0.00422838
atom 7 type 2 force = 0.00028209 0.06944519 0.00000010
atom 8 type 2 force = -0.00115431 -0.01331127 -0.00000006
atom 9 type 2 force = -0.12250419 -0.06686301 0.00000017
atom 10 type 2 force = 0.12052786 0.00512500 0.00000002
Total force = 0.199366 Total SCF correction = 0.000245
Constrained forces (Ry/au):
atom 1 type 1 force = 0.00183165 -0.01064930 -0.00000013
atom 2 type 1 force = -0.00038980 -0.00090182 0.00000010
atom 3 type 1 force = 0.01004706 0.00654530 -0.00673083
atom 4 type 1 force = -0.00934397 0.00203232 -0.00422856
atom 5 type 1 force = 0.01004720 0.00654536 0.00673081
atom 6 type 1 force = -0.00934359 0.00203221 0.00422838
atom 7 type 2 force = 0.00034177 -0.00113667 0.00000006
atom 8 type 2 force = -0.00117739 -0.00166497 -0.00000009
atom 9 type 2 force = -0.00099594 -0.00113780 0.00000060
atom 10 type 2 force = -0.00101699 -0.00166465 -0.00000033
Total force = 0.026948
Entering Dynamics: iteration = 3
<vel(dt)|acc(dt)> = 0.99396199
ATOMIC_POSITIONS (angstrom)
H -2.133133657 2.277120876 -0.000000353
H 2.143345381 2.333212099 -0.000003835
H -1.793374951 -1.722272457 1.206080645
H 1.799096659 -1.748932653 1.221803450
H -1.793370733 -1.722272968 -1.206087625
H 1.799097374 -1.748936348 -1.221792767
Si -1.089429834 1.141074263 -0.000000919
Si 1.076553265 1.221314487 -0.000000894
Si -1.090201796 -1.071489883 -0.000001647
Si 1.081418295 -1.158861416 0.000003946
MEAN-FORCE ESTIMATE -0.027612 0.004078 -0.047083
Check: negative starting charge= -0.006058
second order charge density extrapolation
Check: negative starting charge= -0.006026
negative rho (up, down): 0.224E-06 0.000E+00
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 21.85 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
total cpu time spent up to now is 22.00 secs
total energy = -37.91637743 Ry
Harris-Foulkes estimate = -37.91639379 Ry
estimated scf accuracy < 0.00003115 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.42E-07, avg # of iterations = 3.0
total cpu time spent up to now is 22.10 secs
total energy = -37.91638581 Ry
Harris-Foulkes estimate = -37.91638825 Ry
estimated scf accuracy < 0.00000658 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 2.99E-08, avg # of iterations = 3.0
total cpu time spent up to now is 22.19 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.8780 -10.2476 -10.0140 -8.3373 -7.3243 -6.4720 -5.4568 -5.1863
-4.9654 -4.6074 -3.0298
! total energy = -37.91638712 Ry
Harris-Foulkes estimate = -37.91638701 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00212184 -0.00570119 0.00000110
atom 2 type 1 force = -0.00073816 -0.00118834 -0.00000006
atom 3 type 1 force = 0.00474241 0.00187352 0.00109560
atom 4 type 1 force = -0.00560487 -0.00070794 0.00098798
atom 5 type 1 force = 0.00474896 0.00187834 -0.00110152
atom 6 type 1 force = -0.00560363 -0.00070810 -0.00097969
atom 7 type 2 force = 0.00261076 0.06483055 -0.00000111
atom 8 type 2 force = 0.00073101 -0.01259980 0.00000049
atom 9 type 2 force = -0.11221144 -0.05798966 -0.00000896
atom 10 type 2 force = 0.11344680 0.01031261 0.00000617
Total force = 0.182918 Total SCF correction = 0.000138
Constrained forces (Ry/au):
atom 1 type 1 force = -0.00212184 -0.00570119 0.00000110
atom 2 type 1 force = -0.00073816 -0.00118834 -0.00000006
atom 3 type 1 force = 0.00474241 0.00187352 0.00109560
atom 4 type 1 force = -0.00560487 -0.00070794 0.00098798
atom 5 type 1 force = 0.00474896 0.00187834 -0.00110152
atom 6 type 1 force = -0.00560363 -0.00070810 -0.00097969
atom 7 type 2 force = 0.00258854 0.00115029 -0.00000114
atom 8 type 2 force = 0.00070295 0.00112628 0.00000046
atom 9 type 2 force = 0.00064332 0.00115097 -0.00000865
atom 10 type 2 force = 0.00064232 0.00112616 0.00000591
Total force = 0.013131
Entering Dynamics: iteration = 4
<vel(dt)|acc(dt)> = 0.96962114
ATOMIC_POSITIONS (angstrom)
H -2.133648025 2.255342126 0.000001078
H 2.141669195 2.330224781 -0.000003752
H -1.773672630 -1.711099006 1.198692588
H 1.779166023 -1.747250680 1.217623727
H -1.773658800 -1.711092543 -1.198708261
H 1.779168969 -1.747254764 -1.217601242
Si -1.085240231 1.141114611 -0.000002558
Si 1.075990153 1.220795102 -0.000000465
Si -1.090686027 -1.071442968 -0.000013367
Si 1.080911375 -1.159380660 0.000012253
MEAN-FORCE ESTIMATE -0.028457 0.004635 -0.048959
Check: negative starting charge= -0.006026
second order charge density extrapolation
Check: negative starting charge= -0.005995
negative rho (up, down): 0.165E-04 0.000E+00
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 22.36 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 4.23E-08, avg # of iterations = 3.0
negative rho (up, down): 0.331E-05 0.000E+00
total cpu time spent up to now is 22.57 secs
total energy = -37.91674187 Ry
Harris-Foulkes estimate = -37.91674494 Ry
estimated scf accuracy < 0.00001255 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 5.70E-08, avg # of iterations = 3.0
negative rho (up, down): 0.104E-05 0.000E+00
total cpu time spent up to now is 22.68 secs
total energy = -37.91674577 Ry
Harris-Foulkes estimate = -37.91674596 Ry
estimated scf accuracy < 0.00000309 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.40E-08, avg # of iterations = 3.0
negative rho (up, down): 0.258E-07 0.000E+00
total cpu time spent up to now is 22.78 secs
total energy = -37.91674707 Ry
Harris-Foulkes estimate = -37.91674631 Ry
estimated scf accuracy < 0.00000018 Ry
iteration # 4 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 8.22E-10, avg # of iterations = 2.0
total cpu time spent up to now is 22.86 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.8881 -10.2758 -10.0426 -8.3742 -7.3379 -6.5352 -5.5205 -5.1592
-4.9591 -4.6137 -3.0331
! total energy = -37.91674741 Ry
Harris-Foulkes estimate = -37.91674709 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00600614 -0.00028195 -0.00000053
atom 2 type 1 force = 0.00008601 -0.00016987 0.00000040
atom 3 type 1 force = -0.00053480 -0.00261567 0.00843764
atom 4 type 1 force = -0.00153729 -0.00335670 0.00592085
atom 5 type 1 force = -0.00053818 -0.00261942 -0.00844505
atom 6 type 1 force = -0.00153694 -0.00335626 -0.00591904
atom 7 type 2 force = 0.00353282 0.05951584 0.00000050
atom 8 type 2 force = 0.00265895 -0.01312666 0.00000018
atom 9 type 2 force = -0.10188437 -0.04927747 0.00000758
atom 10 type 2 force = 0.10575993 0.01528816 -0.00000253
Total force = 0.168083 Total SCF correction = 0.000125
Constrained forces (Ry/au):
atom 1 type 1 force = -0.00600614 -0.00028195 -0.00000053
atom 2 type 1 force = 0.00008601 -0.00016987 0.00000040
atom 3 type 1 force = -0.00053480 -0.00261567 0.00843764
atom 4 type 1 force = -0.00153729 -0.00335670 0.00592085
atom 5 type 1 force = -0.00053818 -0.00261942 -0.00844505
atom 6 type 1 force = -0.00153694 -0.00335626 -0.00591904
atom 7 type 2 force = 0.00339376 0.00301652 0.00000022
atom 8 type 2 force = 0.00262523 0.00318235 0.00000009
atom 9 type 2 force = 0.00202091 0.00301990 0.00000908
atom 10 type 2 force = 0.00202744 0.00318111 -0.00000367
Total force = 0.018852
Entering Dynamics: iteration = 5
<vel(dt)|acc(dt)> = -0.58326431
ATOMIC_POSITIONS (angstrom)
H -2.134291480 2.255766598 0.000001019
H 2.141702719 2.330256934 -0.000003716
H -1.774147652 -1.711621892 1.199772646
H 1.779416310 -1.747652402 1.218359346
H -1.774134222 -1.711615845 -1.199788984
H 1.779419266 -1.747656437 -1.218336758
Si -1.084945618 1.141446904 -0.000002525
Si 1.076287168 1.221159273 -0.000000454
Si -1.090452582 -1.071110513 -0.000012414
Si 1.081146093 -1.159016619 0.000011841
MEAN-FORCE ESTIMATE -0.028423 0.005221 -0.049453
Check: negative starting charge= -0.005995
second order charge density extrapolation
Check: negative starting charge= -0.006000
negative rho (up, down): 0.467E-07 0.000E+00
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 23.03 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.47E-09, avg # of iterations = 4.0
total cpu time spent up to now is 23.29 secs
total energy = -37.91682512 Ry
Harris-Foulkes estimate = -37.91682503 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 5.41E-10, avg # of iterations = 3.0
total cpu time spent up to now is 23.38 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.8873 -10.2744 -10.0400 -8.3722 -7.3370 -6.5320 -5.5166 -5.1581
-4.9592 -4.6146 -3.0336
! total energy = -37.91682520 Ry
Harris-Foulkes estimate = -37.91682515 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00572740 -0.00051927 -0.00000040
atom 2 type 1 force = 0.00023720 -0.00001051 0.00000023
atom 3 type 1 force = -0.00019298 -0.00227872 0.00781534
atom 4 type 1 force = -0.00172299 -0.00315507 0.00553188
atom 5 type 1 force = -0.00019589 -0.00228188 -0.00782211
atom 6 type 1 force = -0.00172311 -0.00315456 -0.00552989
atom 7 type 2 force = 0.00323502 0.05973307 0.00000063
atom 8 type 2 force = 0.00253885 -0.01328524 -0.00000016
atom 9 type 2 force = -0.10258989 -0.04995522 0.00000665
atom 10 type 2 force = 0.10614118 0.01490741 -0.00000217
Total force = 0.168887 Total SCF correction = 0.000152
Constrained forces (Ry/au):
atom 1 type 1 force = -0.00572740 -0.00051927 -0.00000040
atom 2 type 1 force = 0.00023720 -0.00001051 0.00000023
atom 3 type 1 force = -0.00019298 -0.00227872 0.00781534
atom 4 type 1 force = -0.00172299 -0.00315507 0.00553188
atom 5 type 1 force = -0.00019589 -0.00228188 -0.00782211
atom 6 type 1 force = -0.00172311 -0.00315456 -0.00552989
atom 7 type 2 force = 0.00309326 0.00277619 0.00000038
atom 8 type 2 force = 0.00250576 0.00292293 -0.00000024
atom 9 type 2 force = 0.00186019 0.00277926 0.00000807
atom 10 type 2 force = 0.00186595 0.00292163 -0.00000325
Total force = 0.017555
Entering Dynamics: iteration = 6
<vel(dt)|acc(dt)> = 0.74625754
ATOMIC_POSITIONS (angstrom)
H -2.138101409 2.254168082 0.000001028
H 2.141940027 2.330265928 -0.000003767
H -1.773046314 -1.712393897 1.204360523
H 1.777098639 -1.749613068 1.221707314
H -1.773033599 -1.712388798 -1.204381482
H 1.777101128 -1.749616703 -1.221682210
Si -1.082851272 1.143178072 -0.000002221
Si 1.077920225 1.222955016 -0.000000955
Si -1.089314291 -1.069376769 -0.000008987
Si 1.082286868 -1.157221862 0.000010759
MEAN-FORCE ESTIMATE -0.028431 0.005633 -0.049845
Check: negative starting charge= -0.006000
second order charge density extrapolation
Check: negative starting charge= -0.006020
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 23.54 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.33E-08, avg # of iterations = 3.0
total cpu time spent up to now is 23.76 secs
total energy = -37.91714097 Ry
Harris-Foulkes estimate = -37.91714559 Ry
estimated scf accuracy < 0.00000873 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 3.97E-08, avg # of iterations = 3.0
total cpu time spent up to now is 23.87 secs
total energy = -37.91714335 Ry
Harris-Foulkes estimate = -37.91714457 Ry
estimated scf accuracy < 0.00000345 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.57E-08, avg # of iterations = 3.0
total cpu time spent up to now is 23.95 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.8846 -10.2719 -10.0313 -8.3674 -7.3342 -6.5262 -5.5075 -5.1474
-4.9586 -4.6199 -3.0364
! total energy = -37.91714390 Ry
Harris-Foulkes estimate = -37.91714389 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00488881 -0.00092388 -0.00000067
atom 2 type 1 force = 0.00100021 0.00082058 0.00000068
atom 3 type 1 force = 0.00075200 -0.00123866 0.00567120
atom 4 type 1 force = -0.00204505 -0.00253696 0.00423157
atom 5 type 1 force = 0.00075121 -0.00123991 -0.00567291
atom 6 type 1 force = -0.00204425 -0.00253724 -0.00423259
atom 7 type 2 force = 0.00197749 0.05991195 0.00000037
atom 8 type 2 force = 0.00211535 -0.01410410 -0.00000022
atom 9 type 2 force = -0.10442273 -0.05186663 0.00000307
atom 10 type 2 force = 0.10680458 0.01371484 -0.00000050
Total force = 0.170700 Total SCF correction = 0.000068
Constrained forces (Ry/au):
atom 1 type 1 force = -0.00488881 -0.00092388 -0.00000067
atom 2 type 1 force = 0.00100021 0.00082058 0.00000068
atom 3 type 1 force = 0.00075200 -0.00123866 0.00567120
atom 4 type 1 force = -0.00204505 -0.00253696 0.00423157
atom 5 type 1 force = 0.00075121 -0.00123991 -0.00567291
atom 6 type 1 force = -0.00204425 -0.00253724 -0.00423259
atom 7 type 2 force = 0.00180800 0.00188721 0.00000019
atom 8 type 2 force = 0.00208591 0.00194079 -0.00000030
atom 9 type 2 force = 0.00128936 0.00188873 0.00000421
atom 10 type 2 force = 0.00129141 0.00193934 -0.00000138
Total force = 0.013328
Entering Dynamics: iteration = 7
<vel(dt)|acc(dt)> = 0.94905619
ATOMIC_POSITIONS (angstrom)
H -2.146238653 2.247817313 0.000000668
H 2.142891103 2.330606024 -0.000003143
H -1.767631942 -1.712129277 1.212372859
H 1.769368165 -1.753445205 1.227892921
H -1.767618614 -1.712124697 -1.212400768
H 1.769371389 -1.753448863 -1.227864524
Si -1.078597368 1.146463117 -0.000002047
Si 1.081252651 1.226240601 -0.000001679
Si -1.087198811 -1.066084444 -0.000004484
Si 1.084402082 -1.153938568 0.000010197
MEAN-FORCE ESTIMATE -0.028504 0.005932 -0.050216
Check: negative starting charge= -0.006020
second order charge density extrapolation
Check: negative starting charge= -0.006053
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 24.12 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.24E-08, avg # of iterations = 4.0
total cpu time spent up to now is 24.36 secs
total energy = -37.91759785 Ry
Harris-Foulkes estimate = -37.91760166 Ry
estimated scf accuracy < 0.00000744 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 3.38E-08, avg # of iterations = 3.0
total cpu time spent up to now is 24.47 secs
total energy = -37.91759979 Ry
Harris-Foulkes estimate = -37.91760078 Ry
estimated scf accuracy < 0.00000284 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.29E-08, avg # of iterations = 3.0
total cpu time spent up to now is 24.55 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.8800 -10.2695 -10.0186 -8.3615 -7.3294 -6.5251 -5.4996 -5.1228
-4.9550 -4.6308 -3.0411
! total energy = -37.91760026 Ry
Harris-Foulkes estimate = -37.91760023 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00374521 -0.00100012 -0.00000046
atom 2 type 1 force = 0.00228551 0.00224252 -0.00000043
atom 3 type 1 force = 0.00172209 0.00005048 0.00266320
atom 4 type 1 force = -0.00210470 -0.00170520 0.00235749
atom 5 type 1 force = 0.00172415 0.00005204 -0.00266051
atom 6 type 1 force = -0.00210326 -0.00170630 -0.00235848
atom 7 type 2 force = 0.00000124 0.05956917 0.00000104
atom 8 type 2 force = 0.00151896 -0.01544328 -0.00000045
atom 9 type 2 force = -0.10626601 -0.05414519 -0.00000307
atom 10 type 2 force = 0.10696724 0.01208588 0.00000166
Total force = 0.172258 Total SCF correction = 0.000085
Constrained forces (Ry/au):
atom 1 type 1 force = -0.00374521 -0.00100012 -0.00000046
atom 2 type 1 force = 0.00228551 0.00224252 -0.00000043
atom 3 type 1 force = 0.00172209 0.00005048 0.00266320
atom 4 type 1 force = -0.00210470 -0.00170520 0.00235749
atom 5 type 1 force = 0.00172415 0.00005204 -0.00266051
atom 6 type 1 force = -0.00210326 -0.00170630 -0.00235848
atom 7 type 2 force = -0.00022817 0.00055880 0.00000098
atom 8 type 2 force = 0.00149789 0.00047654 -0.00000053
atom 9 type 2 force = 0.00047749 0.00055606 -0.00000228
atom 10 type 2 force = 0.00047421 0.00047519 0.00000102
Total force = 0.008661
Entering Dynamics: iteration = 8
<vel(dt)|acc(dt)> = 0.98537785
ATOMIC_POSITIONS (angstrom)
H -2.158671758 2.236225289 0.000000181
H 2.145341190 2.332095812 -0.000003039
H -1.756984159 -1.710097650 1.222701304
H 1.755633593 -1.758972301 1.236282078
H -1.756967543 -1.710091879 -1.222737854
H 1.755639225 -1.758976823 -1.236247782
Si -1.072992746 1.150807229 -0.000001216
Si 1.086184513 1.230437375 -0.000002666
Si -1.084388443 -1.061727705 -0.000002174
Si 1.087206131 -1.149743344 0.000011170
MEAN-FORCE ESTIMATE -0.028615 0.006157 -0.050559
Check: negative starting charge= -0.006053
second order charge density extrapolation
Check: negative starting charge= -0.006082
negative rho (up, down): 0.411E-06 0.000E+00
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 24.72 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.08E-08, avg # of iterations = 4.0
negative rho (up, down): 0.648E-07 0.000E+00
total cpu time spent up to now is 24.97 secs
total energy = -37.91799831 Ry
Harris-Foulkes estimate = -37.91799813 Ry
estimated scf accuracy < 0.00000088 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 4.00E-09, avg # of iterations = 3.0
total cpu time spent up to now is 25.07 secs
total energy = -37.91799856 Ry
Harris-Foulkes estimate = -37.91799842 Ry
estimated scf accuracy < 0.00000016 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 7.13E-10, avg # of iterations = 3.0
total cpu time spent up to now is 25.16 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.8742 -10.2676 -10.0044 -8.3545 -7.3227 -6.5324 -5.4969 -5.0865
-4.9467 -4.6462 -3.0463
! total energy = -37.91799866 Ry
Harris-Foulkes estimate = -37.91799858 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00244171 -0.00061790 -0.00000017
atom 2 type 1 force = 0.00354261 0.00366394 0.00000027
atom 3 type 1 force = 0.00224007 0.00111487 -0.00040758
atom 4 type 1 force = -0.00168312 -0.00081833 0.00023617
atom 5 type 1 force = 0.00224344 0.00111772 0.00041411
atom 6 type 1 force = -0.00168194 -0.00081972 -0.00023847
atom 7 type 2 force = -0.00217382 0.05866866 0.00000035
atom 8 type 2 force = 0.00084178 -0.01667830 0.00000032
atom 9 type 2 force = -0.10721712 -0.05593981 -0.00000669
atom 10 type 2 force = 0.10632983 0.01030888 0.00000170
Total force = 0.172670 Total SCF correction = 0.000095
Constrained forces (Ry/au):
atom 1 type 1 force = -0.00244171 -0.00061790 -0.00000017
atom 2 type 1 force = 0.00354261 0.00366394 0.00000027
atom 3 type 1 force = 0.00224007 0.00111487 -0.00040758
atom 4 type 1 force = -0.00168312 -0.00081833 0.00023617
atom 5 type 1 force = 0.00224344 0.00111772 0.00041411
atom 6 type 1 force = -0.00168194 -0.00081972 -0.00023847
atom 7 type 2 force = -0.00248006 -0.00079076 0.00000032
atom 8 type 2 force = 0.00083506 -0.00102362 0.00000023
atom 9 type 2 force = -0.00028267 -0.00080208 -0.00000601
atom 10 type 2 force = -0.00029166 -0.00102411 0.00000113
Total force = 0.007918
Entering Dynamics: iteration = 9
<vel(dt)|acc(dt)> = 0.98754374
ATOMIC_POSITIONS (angstrom)
H -2.173947145 2.220912591 -0.000000318
H 2.150248110 2.335903887 -0.000002156
H -1.741816197 -1.705971018 1.232845962
H 1.737455539 -1.765376671 1.245002147
H -1.741793718 -1.705962382 -1.232889397
H 1.737464925 -1.765383004 -1.244961795
Si -1.068180747 1.155020067 -0.000000801
Si 1.092033996 1.234248321 -0.000002745
Si -1.081521167 -1.057504007 -0.000003356
Si 1.090056405 -1.145931783 0.000012459
MEAN-FORCE ESTIMATE -0.028726 0.006324 -0.050839
Check: negative starting charge= -0.006082
second order charge density extrapolation
Check: negative starting charge= -0.006084
negative rho (up, down): 0.465E-06 0.000E+00
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 25.33 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.25E-08, avg # of iterations = 4.0
negative rho (up, down): 0.110E-06 0.000E+00
total cpu time spent up to now is 25.58 secs
total energy = -37.91821134 Ry
Harris-Foulkes estimate = -37.91821128 Ry
estimated scf accuracy < 0.00000124 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 5.62E-09, avg # of iterations = 2.0
total cpu time spent up to now is 25.67 secs
total energy = -37.91821163 Ry
Harris-Foulkes estimate = -37.91821147 Ry
estimated scf accuracy < 0.00000018 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 8.37E-10, avg # of iterations = 2.0
total cpu time spent up to now is 25.75 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.8670 -10.2648 -9.9926 -8.3467 -7.3141 -6.5510 -5.5039 -5.0470
-4.9311 -4.6626 -3.0487
! total energy = -37.91821173 Ry
Harris-Foulkes estimate = -37.91821165 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00129051 0.00020221 -0.00000020
atom 2 type 1 force = 0.00372264 0.00395376 -0.00000016
atom 3 type 1 force = 0.00188306 0.00142676 -0.00247225
atom 4 type 1 force = -0.00073426 -0.00017531 -0.00148992
atom 5 type 1 force = 0.00188660 0.00142973 0.00247867
atom 6 type 1 force = -0.00073268 -0.00017700 0.00148788
atom 7 type 2 force = -0.00323488 0.05738605 0.00000048
atom 8 type 2 force = 0.00025071 -0.01673842 0.00000020
atom 9 type 2 force = -0.10645130 -0.05632014 -0.00000748
atom 10 type 2 force = 0.10470063 0.00901237 0.00000278
Total force = 0.170855 Total SCF correction = 0.000056
Constrained forces (Ry/au):
atom 1 type 1 force = -0.00129051 0.00020221 -0.00000020
atom 2 type 1 force = 0.00372264 0.00395376 -0.00000016
atom 3 type 1 force = 0.00188306 0.00142676 -0.00247225
atom 4 type 1 force = -0.00073426 -0.00017531 -0.00148992
atom 5 type 1 force = 0.00188660 0.00142973 0.00247867
atom 6 type 1 force = -0.00073268 -0.00017700 0.00148788
atom 7 type 2 force = -0.00359056 -0.00160419 0.00000041
atom 8 type 2 force = 0.00026319 -0.00171758 0.00000011
atom 9 type 2 force = -0.00070180 -0.00162160 -0.00000665
atom 10 type 2 force = -0.00070567 -0.00171678 0.00000211
Total force = 0.009234
Entering Dynamics: iteration = 10
<vel(dt)|acc(dt)> = 0.91275925
ATOMIC_POSITIONS (angstrom)
H -2.188650304 2.206656170 -0.000001207
H 2.160615702 2.345663870 -0.000001473
H -1.724104909 -1.698880921 1.235468751
H 1.719404077 -1.770668519 1.248417193
H -1.724071972 -1.698865900 -1.235509590
H 1.719420884 -1.770679645 -1.248374039
Si -1.070328946 1.155517114 -0.000000328
Si 1.097054137 1.234205688 -0.000001424
Si -1.080447385 -1.057024030 -0.000014566
Si 1.091108717 -1.145967825 0.000016683
MEAN-FORCE ESTIMATE -0.028796 0.006432 -0.051012
Check: negative starting charge= -0.006084
second order charge density extrapolation
Check: negative starting charge= -0.006072
negative rho (up, down): 0.300E-04 0.000E+00
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 25.92 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.57E-08, avg # of iterations = 3.0
negative rho (up, down): 0.391E-05 0.000E+00
total cpu time spent up to now is 26.16 secs
total energy = -37.91831474 Ry
Harris-Foulkes estimate = -37.91831318 Ry
estimated scf accuracy < 0.00000976 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 4.44E-08, avg # of iterations = 3.0
negative rho (up, down): 0.133E-05 0.000E+00
total cpu time spent up to now is 26.26 secs
total energy = -37.91831873 Ry
Harris-Foulkes estimate = -37.91831805 Ry
estimated scf accuracy < 0.00000386 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.75E-08, avg # of iterations = 3.0
total cpu time spent up to now is 26.36 secs
total energy = -37.91832130 Ry
Harris-Foulkes estimate = -37.91831928 Ry
estimated scf accuracy < 0.00000036 Ry
iteration # 4 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.62E-09, avg # of iterations = 2.0
total cpu time spent up to now is 26.43 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.8593 -10.2583 -9.9947 -8.3410 -7.3023 -6.5908 -5.5375 -5.0166
-4.9128 -4.6741 -3.0385
! total energy = -37.91832153 Ry
Harris-Foulkes estimate = -37.91832133 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00112930 0.00129805 -0.00000030
atom 2 type 1 force = -0.00006817 -0.00002370 0.00000026
atom 3 type 1 force = -0.00065000 -0.00066800 -0.00023483
atom 4 type 1 force = 0.00102756 -0.00073054 -0.00081292
atom 5 type 1 force = -0.00065198 -0.00067019 0.00023125
atom 6 type 1 force = 0.00102745 -0.00072996 0.00081451
atom 7 type 2 force = 0.00053997 0.05625434 -0.00000042
atom 8 type 2 force = -0.00006080 -0.01249164 -0.00000006
atom 9 type 2 force = -0.10154359 -0.05227777 0.00000397
atom 10 type 2 force = 0.10150885 0.01003941 -0.00000144
Total force = 0.163643 Total SCF correction = 0.000100
Constrained forces (Ry/au):
atom 1 type 1 force = -0.00112930 0.00129805 -0.00000030
atom 2 type 1 force = -0.00006817 -0.00002370 0.00000026
atom 3 type 1 force = -0.00065000 -0.00066800 -0.00023483
atom 4 type 1 force = 0.00102756 -0.00073054 -0.00081292
atom 5 type 1 force = -0.00065198 -0.00067019 0.00023125
atom 6 type 1 force = 0.00102745 -0.00072996 0.00081451
atom 7 type 2 force = 0.00028231 -0.00008800 -0.00000079
atom 8 type 2 force = -0.00002747 0.00084987 -0.00000016
atom 9 type 2 force = 0.00007562 -0.00008705 0.00000579
atom 10 type 2 force = 0.00011398 0.00084952 -0.00000280
Total force = 0.003298
Damped Dynamics: convergence achieved in 11 steps
End of damped dynamics calculation
Final energy = -37.9183215311 Ry
CELL_PARAMETERS (alat)
1.000000000 0.000000000 0.000000000
0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 1.000000000
ATOMIC_POSITIONS (angstrom)
H -2.188650304 2.206656170 -0.000001207
H 2.160615702 2.345663870 -0.000001473
H -1.724104909 -1.698880921 1.235468751
H 1.719404077 -1.770668519 1.248417193
H -1.724071972 -1.698865900 -1.235509590
H 1.719420884 -1.770679645 -1.248374039
Si -1.070328946 1.155517114 -0.000000328
Si 1.097054137 1.234205688 -0.000001424
Si -1.080447385 -1.057024030 -0.000014566
Si 1.091108717 -1.145967825 0.000016683
MEAN-FORCE ESTIMATE -0.028744 0.006452 -0.050988
adiabatic switch of the system to the new coarse-grained positions
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 26.53 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 4.39E-09, avg # of iterations = 5.0
total cpu time spent up to now is 26.80 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.8594 -10.2584 -9.9947 -8.3410 -7.3023 -6.5907 -5.5374 -5.0166
-4.9126 -4.6744 -3.0385
! total energy = -37.91832151 Ry
Harris-Foulkes estimate = -37.91832154 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00113600 0.00132961 -0.00000098
atom 2 type 1 force = -0.00006827 -0.00002440 0.00000001
atom 3 type 1 force = -0.00066605 -0.00067790 -0.00023178
atom 4 type 1 force = 0.00105175 -0.00072532 -0.00082843
atom 5 type 1 force = -0.00066865 -0.00068070 0.00022664
atom 6 type 1 force = 0.00105163 -0.00072546 0.00083035
atom 7 type 2 force = 0.00054772 0.05625765 0.00000155
atom 8 type 2 force = -0.00006489 -0.01250024 0.00000100
atom 9 type 2 force = -0.10154395 -0.05229403 0.00000411
atom 10 type 2 force = 0.10149670 0.01004077 -0.00000248
Total force = 0.163644 Total SCF correction = 0.000156
Molecular Dynamics Calculation
mass H = 1.00
mass Si = 1.00
Time step = 15.00 a.u., 0.7257 femto-seconds
Entering Dynamics: iteration = 1
time = 0.0007 pico-seconds
Constrained forces (Ry/au):
atom 1 type 1 force = -0.00113600 0.00132961 -0.00000098
atom 2 type 1 force = -0.00006827 -0.00002440 0.00000001
atom 3 type 1 force = -0.00066605 -0.00067790 -0.00023178
atom 4 type 1 force = 0.00105175 -0.00072532 -0.00082843
atom 5 type 1 force = -0.00066865 -0.00068070 0.00022664
atom 6 type 1 force = 0.00105163 -0.00072546 0.00083035
atom 7 type 2 force = 0.00029086 0.00009334 0.00000119
atom 8 type 2 force = -0.00003206 0.00064307 0.00000090
atom 9 type 2 force = -0.00059436 -0.00025394 0.00000592
atom 10 type 2 force = 0.00077114 0.00102169 -0.00000383
Total force = 0.003491
ATOMIC_POSITIONS (angstrom)
H -2.188798703 2.206829861 -0.000001335
H 2.160606784 2.345660683 -0.000001472
H -1.724191917 -1.698969477 1.235438473
H 1.719541471 -1.770763269 1.248308972
H -1.724159319 -1.698954823 -1.235479983
H 1.719558262 -1.770774413 -1.248265568
Si -1.070265829 1.161022303 -0.000000137
Si 1.097035107 1.228347822 -0.000001260
Si -1.099945928 -1.061755777 -0.000014107
Si 1.110620074 -1.140686909 0.000016417
kinetic energy (Ekin) = 0.00000000 Ry
temperature = 0.00000000 K
Ekin + Etot (const) = -37.91832151 Ry
MEAN-FORCE ESTIMATE -0.648650 0.086753 -1.031107
Check: negative starting charge= -0.006072
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge= -0.006047
negative rho (up, down): 0.809E-06 0.000E+00
total cpu time spent up to now is 26.94 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
negative rho (up, down): 0.446E-07 0.000E+00
total cpu time spent up to now is 27.09 secs
total energy = -37.92591361 Ry
Harris-Foulkes estimate = -37.92597475 Ry
estimated scf accuracy < 0.00018870 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 8.58E-07, avg # of iterations = 2.0
total cpu time spent up to now is 27.18 secs
total energy = -37.92593768 Ry
Harris-Foulkes estimate = -37.92593880 Ry
estimated scf accuracy < 0.00002719 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.24E-07, avg # of iterations = 1.0
total cpu time spent up to now is 27.27 secs
total energy = -37.92593922 Ry
Harris-Foulkes estimate = -37.92593873 Ry
estimated scf accuracy < 0.00000705 Ry
iteration # 4 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 3.20E-08, avg # of iterations = 2.0
total cpu time spent up to now is 27.36 secs
total energy = -37.92593956 Ry
Harris-Foulkes estimate = -37.92593970 Ry
estimated scf accuracy < 0.00000040 Ry
iteration # 5 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.80E-09, avg # of iterations = 2.0
total cpu time spent up to now is 27.45 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.7989 -10.2315 -10.0247 -8.3557 -7.2836 -6.6013 -5.5933 -4.9593
-4.8834 -4.7070 -3.0367
! total energy = -37.92593963 Ry
Harris-Foulkes estimate = -37.92593966 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00191670 0.00321936 -0.00000027
atom 2 type 1 force = -0.00146873 -0.00160061 0.00000022
atom 3 type 1 force = -0.00341018 -0.00283727 0.00328096
atom 4 type 1 force = 0.00315507 -0.00172638 0.00129338
atom 5 type 1 force = -0.00341160 -0.00283900 -0.00328484
atom 6 type 1 force = 0.00315529 -0.00172613 -0.00129203
atom 7 type 2 force = 0.00113523 0.04838839 0.00000036
atom 8 type 2 force = 0.00181387 -0.00752084 0.00000018
atom 9 type 2 force = -0.07292380 -0.04349535 0.00000339
atom 10 type 2 force = 0.07387154 0.01013782 -0.00000134
Total force = 0.123616 Total SCF correction = 0.000276
Entering Dynamics: iteration = 2
time = 0.0015 pico-seconds
Constrained forces (Ry/au):
atom 1 type 1 force = -0.00191670 0.00321936 -0.00000027
atom 2 type 1 force = -0.00146873 -0.00160061 0.00000022
atom 3 type 1 force = -0.00341018 -0.00283727 0.00328096
atom 4 type 1 force = 0.00315507 -0.00172638 0.00129338
atom 5 type 1 force = -0.00341160 -0.00283900 -0.00328484
atom 6 type 1 force = 0.00315529 -0.00172613 -0.00129203
atom 7 type 2 force = 0.00050435 0.00114077 0.00000007
atom 8 type 2 force = 0.00175576 0.00261319 0.00000010
atom 9 type 2 force = 0.00079313 0.00114264 0.00000469
atom 10 type 2 force = 0.00084360 0.00261343 -0.00000228
Total force = 0.011395
ATOMIC_POSITIONS (angstrom)
H -2.189197487 2.207424108 -0.000001498
H 2.160406001 2.345448403 -0.000001442
H -1.724724407 -1.699428675 1.235836798
H 1.720091022 -1.771083542 1.248369710
H -1.724692335 -1.699414612 -1.235879485
H 1.720107826 -1.771094672 -1.248325879
Si -1.070137948 1.166592528 0.000000062
Si 1.097245893 1.222751872 -0.000001083
Si -1.119310569 -1.066255312 -0.000013034
Si 1.130212007 -1.134984096 0.000015852
kinetic energy (Ekin) = 0.00633446 Ry
temperature = 83.34428190 K
Ekin + Etot (const) = -37.91960517 Ry
MEAN-FORCE ESTIMATE -0.440309 0.059525 -0.699593
Check: negative starting charge= -0.006047
first order charge density extrapolation
Check: negative starting charge= -0.006024
first order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 27.60 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.55E-09, avg # of iterations = 4.0
total cpu time spent up to now is 27.85 secs
total energy = -37.93141677 Ry
Harris-Foulkes estimate = -37.93141732 Ry
estimated scf accuracy < 0.00000178 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 8.08E-09, avg # of iterations = 3.0
total cpu time spent up to now is 27.95 secs
total energy = -37.93141704 Ry
Harris-Foulkes estimate = -37.93141714 Ry
estimated scf accuracy < 0.00000046 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 2.10E-09, avg # of iterations = 3.0
total cpu time spent up to now is 28.03 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.7411 -10.2058 -10.0543 -8.3691 -7.2642 -6.6107 -5.6456 -4.9287
-4.8446 -4.7207 -3.0348
! total energy = -37.93141713 Ry
Harris-Foulkes estimate = -37.93141711 Ry
estimated scf accuracy < 0.00000009 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00256113 0.00495373 -0.00000028
atom 2 type 1 force = -0.00263616 -0.00293376 0.00000018
atom 3 type 1 force = -0.00593208 -0.00487864 0.00659374
atom 4 type 1 force = 0.00504048 -0.00259993 0.00318708
atom 5 type 1 force = -0.00593302 -0.00487961 -0.00659587
atom 6 type 1 force = 0.00504089 -0.00259990 -0.00318666
atom 7 type 2 force = 0.00163202 0.04086146 0.00000027
atom 8 type 2 force = 0.00328655 -0.00263063 0.00000004
atom 9 type 2 force = -0.04743550 -0.03477399 0.00000262
atom 10 type 2 force = 0.04949794 0.00948127 -0.00000112
Total force = 0.089586 Total SCF correction = 0.000129
Entering Dynamics: iteration = 3
time = 0.0022 pico-seconds
Constrained forces (Ry/au):
atom 1 type 1 force = -0.00256113 0.00495373 -0.00000028
atom 2 type 1 force = -0.00263616 -0.00293376 0.00000018
atom 3 type 1 force = -0.00593208 -0.00487864 0.00659374
atom 4 type 1 force = 0.00504048 -0.00259993 0.00318708
atom 5 type 1 force = -0.00593302 -0.00487961 -0.00659587
atom 6 type 1 force = 0.00504089 -0.00259990 -0.00318666
atom 7 type 2 force = 0.00078312 0.00231432 0.00000004
atom 8 type 2 force = 0.00319148 0.00416843 -0.00000001
atom 9 type 2 force = 0.00147601 0.00230472 0.00000346
atom 10 type 2 force = 0.00153040 0.00415065 -0.00000169
Total force = 0.019922
ATOMIC_POSITIONS (angstrom)
H -2.189930839 2.208665477 -0.000001697
H 2.159860848 2.344852877 -0.000001389
H -1.726031825 -1.700525185 1.237096484
H 1.721299027 -1.771743453 1.248846787
H -1.726000399 -1.700511841 -1.237140626
H 1.721315898 -1.771754565 -1.248802474
Si -1.069909592 1.172382192 0.000000266
Si 1.097874696 1.217621512 -0.000000907
Si -1.138452687 -1.070371738 -0.000011508
Si 1.149974875 -1.128659274 0.000015066
kinetic energy (Ekin) = 0.00637777 Ry
temperature = 83.91409157 K
Ekin + Etot (const) = -37.92503936 Ry
MEAN-FORCE ESTIMATE -0.335051 0.045493 -0.530706
Check: negative starting charge= -0.006024
second order charge density extrapolation
Check: negative starting charge= -0.006005
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 28.19 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.71E-08, avg # of iterations = 3.0
total cpu time spent up to now is 28.41 secs
total energy = -37.93508730 Ry
Harris-Foulkes estimate = -37.93509021 Ry
estimated scf accuracy < 0.00000573 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 2.60E-08, avg # of iterations = 3.0
total cpu time spent up to now is 28.51 secs
total energy = -37.93508874 Ry
Harris-Foulkes estimate = -37.93508935 Ry
estimated scf accuracy < 0.00000168 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 7.62E-09, avg # of iterations = 3.0
total cpu time spent up to now is 28.60 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.6870 -10.1815 -10.0833 -8.3821 -7.2453 -6.6179 -5.6931 -4.9136
-4.8425 -4.6843 -3.0338
! total energy = -37.93508902 Ry
Harris-Foulkes estimate = -37.93508902 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00300222 0.00648673 0.00000004
atom 2 type 1 force = -0.00339692 -0.00384870 0.00000073
atom 3 type 1 force = -0.00804490 -0.00660245 0.00932741
atom 4 type 1 force = 0.00661538 -0.00320648 0.00462687
atom 5 type 1 force = -0.00804496 -0.00660252 -0.00932634
atom 6 type 1 force = 0.00661573 -0.00320699 -0.00462626
atom 7 type 2 force = 0.00205896 0.03366231 -0.00000283
atom 8 type 2 force = 0.00406953 0.00192198 -0.00000041
atom 9 type 2 force = -0.02517358 -0.02654270 0.00000138
atom 10 type 2 force = 0.02830298 0.00793881 -0.00000060
Total force = 0.063079 Total SCF correction = 0.000100
Entering Dynamics: iteration = 4
time = 0.0029 pico-seconds
Constrained forces (Ry/au):
atom 1 type 1 force = -0.00300222 0.00648673 0.00000004
atom 2 type 1 force = -0.00339692 -0.00384870 0.00000073
atom 3 type 1 force = -0.00804490 -0.00660245 0.00932741
atom 4 type 1 force = 0.00661538 -0.00320648 0.00462687
atom 5 type 1 force = -0.00804496 -0.00660252 -0.00932634
atom 6 type 1 force = 0.00661573 -0.00320699 -0.00462626
atom 7 type 2 force = 0.00112907 0.00323627 -0.00000299
atom 8 type 2 force = 0.00399488 0.00528360 -0.00000043
atom 9 type 2 force = 0.00204207 0.00321383 0.00000184
atom 10 type 2 force = 0.00209186 0.00524671 -0.00000088
Total force = 0.026851
ATOMIC_POSITIONS (angstrom)
H -2.191056381 2.210754229 -0.000001891
H 2.158871946 2.343754584 -0.000001240
H -1.728390173 -1.702484195 1.239574639
H 1.723371219 -1.772822236 1.249928287
H -1.728359402 -1.702471578 -1.239620097
H 1.723388203 -1.772833397 -1.249883412
Si -1.069536181 1.178514770 0.000000078
Si 1.099027093 1.213103462 -0.000000786
Si -1.157298610 -1.073989170 -0.000009740
Si 1.169982288 -1.121570467 0.000014164
kinetic energy (Ekin) = 0.00656207 Ry
temperature = 86.33903173 K
Ekin + Etot (const) = -37.92852694 Ry
MEAN-FORCE ESTIMATE -0.271085 0.036731 -0.427194
Check: negative starting charge= -0.006005
second order charge density extrapolation
Check: negative starting charge= -0.005993
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 28.76 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 4.16E-09, avg # of iterations = 4.0
total cpu time spent up to now is 29.02 secs
total energy = -37.93729897 Ry
Harris-Foulkes estimate = -37.93730011 Ry
estimated scf accuracy < 0.00000230 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.05E-08, avg # of iterations = 3.0
total cpu time spent up to now is 29.12 secs
total energy = -37.93729949 Ry
Harris-Foulkes estimate = -37.93729976 Ry
estimated scf accuracy < 0.00000074 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 3.34E-09, avg # of iterations = 3.0
total cpu time spent up to now is 29.21 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.6351 -10.1570 -10.1085 -8.3929 -7.2262 -6.6192 -5.7317 -4.9053
-4.8689 -4.6130 -3.0326
! total energy = -37.93729961 Ry
Harris-Foulkes estimate = -37.93729961 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00318923 0.00773860 0.00000014
atom 2 type 1 force = -0.00366192 -0.00424362 0.00000033
atom 3 type 1 force = -0.00959441 -0.00781901 0.01116428
atom 4 type 1 force = 0.00780133 -0.00347955 0.00549304
atom 5 type 1 force = -0.00959296 -0.00781773 -0.01116208
atom 6 type 1 force = 0.00780204 -0.00348002 -0.00549359
atom 7 type 2 force = 0.00241580 0.02687435 0.00000008
atom 8 type 2 force = 0.00407772 0.00608479 -0.00000015
atom 9 type 2 force = -0.00615109 -0.01920861 -0.00000220
atom 10 type 2 force = 0.01009273 0.00535081 0.00000015
Total force = 0.046716 Total SCF correction = 0.000052
Entering Dynamics: iteration = 5
time = 0.0036 pico-seconds
Constrained forces (Ry/au):
atom 1 type 1 force = -0.00318923 0.00773860 0.00000014
atom 2 type 1 force = -0.00366192 -0.00424362 0.00000033
atom 3 type 1 force = -0.00959441 -0.00781901 0.01116428
atom 4 type 1 force = 0.00780133 -0.00347955 0.00549304
atom 5 type 1 force = -0.00959296 -0.00781773 -0.01116208
atom 6 type 1 force = 0.00780204 -0.00348002 -0.00549359
atom 7 type 2 force = 0.00151557 0.00376922 -0.00000003
atom 8 type 2 force = 0.00408582 0.00581839 -0.00000015
atom 9 type 2 force = 0.00239708 0.00374016 -0.00000202
atom 10 type 2 force = 0.00243668 0.00577357 0.00000007
Total force = 0.031455
ATOMIC_POSITIONS (angstrom)
H -2.192598542 2.213853898 -0.000002067
H 2.157404675 2.342101933 -0.000001049
H -1.732001870 -1.705464627 1.243511220
H 1.726462524 -1.774355564 1.251727360
H -1.731971564 -1.705452571 -1.243557706
H 1.726479714 -1.774366835 -1.251681995
Si -1.068967786 1.185062723 -0.000000112
Si 1.100715570 1.209268620 -0.000000684
Si -1.175802141 -1.077041539 -0.000008235
Si 1.190279422 -1.113650038 0.000013271
kinetic energy (Ekin) = 0.00698406 Ry
temperature = 91.89120599 K
Ekin + Etot (const) = -37.93031555 Ry
MEAN-FORCE ESTIMATE -0.227831 0.030587 -0.356632
calculation of the mean force
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 29.30 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 6.0
total cpu time spent up to now is 29.47 secs
total energy = -37.93521585 Ry
Harris-Foulkes estimate = -37.94297307 Ry
estimated scf accuracy < 0.01465303 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 6.66E-05, avg # of iterations = 2.0
total cpu time spent up to now is 29.57 secs
total energy = -37.93821329 Ry
Harris-Foulkes estimate = -37.93850023 Ry
estimated scf accuracy < 0.00065367 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 2.97E-06, avg # of iterations = 3.0
total cpu time spent up to now is 29.67 secs
total energy = -37.93833982 Ry
Harris-Foulkes estimate = -37.93834914 Ry
estimated scf accuracy < 0.00004417 Ry
iteration # 4 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 2.01E-07, avg # of iterations = 3.0
total cpu time spent up to now is 29.77 secs
total energy = -37.93834552 Ry
Harris-Foulkes estimate = -37.93834771 Ry
estimated scf accuracy < 0.00001097 Ry
iteration # 5 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 4.99E-08, avg # of iterations = 3.0
total cpu time spent up to now is 29.87 secs
total energy = -37.93834749 Ry
Harris-Foulkes estimate = -37.93834745 Ry
estimated scf accuracy < 0.00000336 Ry
iteration # 6 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.53E-08, avg # of iterations = 2.0
total cpu time spent up to now is 29.96 secs
total energy = -37.93834747 Ry
Harris-Foulkes estimate = -37.93834762 Ry
estimated scf accuracy < 0.00000067 Ry
iteration # 7 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 3.04E-09, avg # of iterations = 3.0
total cpu time spent up to now is 30.06 secs
total energy = -37.93834759 Ry
Harris-Foulkes estimate = -37.93834768 Ry
estimated scf accuracy < 0.00000023 Ry
iteration # 8 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.06E-09, avg # of iterations = 3.0
total cpu time spent up to now is 30.15 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.5858 -10.1410 -10.1219 -8.4031 -7.2082 -6.6150 -5.7623 -4.9192
-4.8860 -4.5325 -3.0324
! total energy = -37.93834763 Ry
Harris-Foulkes estimate = -37.93834764 Ry
estimated scf accuracy < 7.4E-09 Ry
convergence has been achieved in 8 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00304954 0.00866518 -0.00000016
atom 2 type 1 force = -0.00340227 -0.00406997 0.00000004
atom 3 type 1 force = -0.01047777 -0.00839985 0.01180568
atom 4 type 1 force = 0.00856102 -0.00331631 0.00562788
atom 5 type 1 force = -0.01047563 -0.00839765 -0.01180176
atom 6 type 1 force = 0.00856232 -0.00331766 -0.00562979
atom 7 type 2 force = 0.00258392 0.02051857 0.00000021
atom 8 type 2 force = 0.00327773 0.00978072 0.00000019
atom 9 type 2 force = 0.00963693 -0.01307034 -0.00000406
atom 10 type 2 force = -0.00521671 0.00160731 0.00000178
Total force = 0.042560 Total SCF correction = 0.000070
Constrained forces (Ry/au):
atom 1 type 1 force = -0.00304954 0.00866518 -0.00000016
atom 2 type 1 force = -0.00340227 -0.00406997 0.00000004
atom 3 type 1 force = -0.01047777 -0.00839985 0.01180568
atom 4 type 1 force = 0.00856102 -0.00331631 0.00562788
atom 5 type 1 force = -0.01047563 -0.00839765 -0.01180176
atom 6 type 1 force = 0.00856232 -0.00331766 -0.00562979
atom 7 type 2 force = 0.00179444 0.00380227 0.00000015
atom 8 type 2 force = 0.00343700 0.00565008 0.00000021
atom 9 type 2 force = 0.00251093 0.00376843 -0.00000408
atom 10 type 2 force = 0.00253951 0.00561548 0.00000182
Total force = 0.033221
Damped Dynamics Calculation
Entering Dynamics: iteration = 1
ATOMIC_POSITIONS (angstrom)
H -2.192996913 2.214985858 -0.000002088
H 2.156960225 2.341570260 -0.000001044
H -1.733370614 -1.706561927 1.245053433
H 1.727580878 -1.774788784 1.252462547
H -1.733340029 -1.706549583 -1.245099407
H 1.727598237 -1.774800232 -1.252417433
Si -1.068733373 1.185559425 -0.000000093
Si 1.101164556 1.210006709 -0.000000656
Si -1.175474131 -1.076549256 -0.000008768
Si 1.190611166 -1.112916470 0.000013509
MEAN-FORCE ESTIMATE -0.004184 -0.001033 0.001979
Check: negative starting charge= -0.005988
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge= -0.005995
negative rho (up, down): 0.556E-06 0.000E+00
total cpu time spent up to now is 30.29 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
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 = 1.20E-08, avg # of iterations = 3.0
negative rho (up, down): 0.808E-07 0.000E+00
total cpu time spent up to now is 30.47 secs
total energy = -37.93860815 Ry
Harris-Foulkes estimate = -37.93860891 Ry
estimated scf accuracy < 0.00000412 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.87E-08, avg # of iterations = 3.0
total cpu time spent up to now is 30.57 secs
total energy = -37.93860872 Ry
Harris-Foulkes estimate = -37.93860868 Ry
estimated scf accuracy < 0.00000079 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 3.61E-09, avg # of iterations = 3.0
total cpu time spent up to now is 30.66 secs
total energy = -37.93860889 Ry
Harris-Foulkes estimate = -37.93860881 Ry
estimated scf accuracy < 0.00000020 Ry
iteration # 4 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 9.28E-10, avg # of iterations = 2.0
total cpu time spent up to now is 30.74 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.5844 -10.1376 -10.1190 -8.4018 -7.2088 -6.6075 -5.7546 -4.9197
-4.8875 -4.5330 -3.0330
! total energy = -37.93860892 Ry
Harris-Foulkes estimate = -37.93860890 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00268969 0.00832253 -0.00000016
atom 2 type 1 force = -0.00291307 -0.00353094 0.00000006
atom 3 type 1 force = -0.00986614 -0.00771851 0.01056192
atom 4 type 1 force = 0.00824561 -0.00294479 0.00500364
atom 5 type 1 force = -0.00986435 -0.00771667 -0.01055880
atom 6 type 1 force = 0.00824674 -0.00294594 -0.00500518
atom 7 type 2 force = 0.00232993 0.02080562 0.00000021
atom 8 type 2 force = 0.00269160 0.00918401 0.00000015
atom 9 type 2 force = 0.00848320 -0.01435124 -0.00000326
atom 10 type 2 force = -0.00466383 0.00089592 0.00000142
Total force = 0.040842 Total SCF correction = 0.000054
Constrained forces (Ry/au):
atom 1 type 1 force = -0.00268969 0.00832253 -0.00000016
atom 2 type 1 force = -0.00291307 -0.00353094 0.00000006
atom 3 type 1 force = -0.00986614 -0.00771851 0.01056192
atom 4 type 1 force = 0.00824561 -0.00294479 0.00500364
atom 5 type 1 force = -0.00986435 -0.00771667 -0.01055880
atom 6 type 1 force = 0.00824674 -0.00294594 -0.00500518
atom 7 type 2 force = 0.00150384 0.00329871 0.00000015
atom 8 type 2 force = 0.00285282 0.00499706 0.00000018
atom 9 type 2 force = 0.00222898 0.00326449 -0.00000326
atom 10 type 2 force = 0.00225526 0.00497405 0.00000146
Total force = 0.030486
Entering Dynamics: iteration = 2
<vel(dt)|acc(dt)> = 0.99102592
ATOMIC_POSITIONS (angstrom)
H -2.194310151 2.220153777 -0.000002195
H 2.155680454 2.339941762 -0.000000976
H -1.739202676 -1.710833835 1.250452845
H 1.732735513 -1.776258748 1.254970318
H -1.739171388 -1.710820757 -1.250497856
H 1.732753391 -1.776270698 -1.254925723
Si -1.068127229 1.187080849 0.000000008
Si 1.102267287 1.212468751 -0.000000582
Si -1.174362532 -1.075051641 -0.000009819
Si 1.191737333 -1.110453460 0.000013982
MEAN-FORCE ESTIMATE -0.005710 -0.001387 0.002500
Check: negative starting charge= -0.005995
first order charge density extrapolation
Check: negative starting charge= -0.006017
negative rho (up, down): 0.234E-04 0.000E+00
first order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 30.90 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
negative rho (up, down): 0.471E-05 0.000E+00
total cpu time spent up to now is 31.03 secs
total energy = -37.93942633 Ry
Harris-Foulkes estimate = -37.93943031 Ry
estimated scf accuracy < 0.00002767 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.26E-07, avg # of iterations = 2.0
negative rho (up, down): 0.188E-06 0.000E+00
total cpu time spent up to now is 31.12 secs
total energy = -37.93943061 Ry
Harris-Foulkes estimate = -37.93942890 Ry
estimated scf accuracy < 0.00000428 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.95E-08, avg # of iterations = 1.0
total cpu time spent up to now is 31.20 secs
total energy = -37.93943148 Ry
Harris-Foulkes estimate = -37.93943084 Ry
estimated scf accuracy < 0.00000065 Ry
iteration # 4 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 2.95E-09, avg # of iterations = 2.0
total cpu time spent up to now is 31.28 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.5798 -10.1252 -10.1077 -8.3946 -7.2100 -6.5794 -5.7260 -4.9210
-4.8930 -4.5364 -3.0355
! total energy = -37.93943156 Ry
Harris-Foulkes estimate = -37.93943154 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00118145 0.00683207 -0.00000039
atom 2 type 1 force = -0.00142830 -0.00186646 0.00000013
atom 3 type 1 force = -0.00764925 -0.00527876 0.00619312
atom 4 type 1 force = 0.00705442 -0.00157163 0.00275900
atom 5 type 1 force = -0.00764824 -0.00527775 -0.00619129
atom 6 type 1 force = 0.00705523 -0.00157211 -0.00275992
atom 7 type 2 force = 0.00103827 0.02214664 0.00000006
atom 8 type 2 force = 0.00101748 0.00734302 0.00000014
atom 9 type 2 force = 0.00423470 -0.01900411 -0.00000202
atom 10 type 2 force = -0.00249286 -0.00175092 0.00000117
Total force = 0.036846 Total SCF correction = 0.000187
Constrained forces (Ry/au):
atom 1 type 1 force = -0.00118145 0.00683207 -0.00000039
atom 2 type 1 force = -0.00142830 -0.00186646 0.00000013
atom 3 type 1 force = -0.00764925 -0.00527876 0.00619312
atom 4 type 1 force = 0.00705442 -0.00157163 0.00275900
atom 5 type 1 force = -0.00764824 -0.00527775 -0.00619129
atom 6 type 1 force = 0.00705523 -0.00157211 -0.00275992
atom 7 type 2 force = 0.00007469 0.00162849 -0.00000003
atom 8 type 2 force = 0.00119381 0.00276502 0.00000017
atom 9 type 2 force = 0.00125561 0.00157303 -0.00000197
atom 10 type 2 force = 0.00127349 0.00276809 0.00000118
Total force = 0.021161
Entering Dynamics: iteration = 3
<vel(dt)|acc(dt)> = 0.98896531
ATOMIC_POSITIONS (angstrom)
H -2.195657718 2.229440253 -0.000002669
H 2.154257989 2.337956671 -0.000000777
H -1.749290300 -1.717524647 1.257823536
H 1.742303802 -1.778090254 1.258195499
H -1.749258097 -1.717510654 -1.257867269
H 1.742322554 -1.778102666 -1.258151619
Si -1.068209905 1.188806604 0.000000021
Si 1.103217233 1.215640038 -0.000000409
Si -1.172904061 -1.073397720 -0.000011284
Si 1.193218505 -1.107261624 0.000014971
MEAN-FORCE ESTIMATE -0.006850 -0.001613 0.002368
Check: negative starting charge= -0.006017
second order charge density extrapolation
Check: negative starting charge= -0.006055
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 31.45 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.54E-08, avg # of iterations = 3.0
total cpu time spent up to now is 31.66 secs
total energy = -37.94020469 Ry
Harris-Foulkes estimate = -37.94020736 Ry
estimated scf accuracy < 0.00000525 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 2.39E-08, avg # of iterations = 3.0
total cpu time spent up to now is 31.76 secs
total energy = -37.94020599 Ry
Harris-Foulkes estimate = -37.94020662 Ry
estimated scf accuracy < 0.00000177 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 8.06E-09, avg # of iterations = 3.0
total cpu time spent up to now is 31.84 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.5737 -10.1075 -10.0903 -8.3813 -7.2104 -6.5365 -5.6828 -4.9208
-4.9015 -4.5458 -3.0385
! total energy = -37.94020630 Ry
Harris-Foulkes estimate = -37.94020628 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00103287 0.00445741 -0.00000012
atom 2 type 1 force = 0.00032175 0.00012400 0.00000032
atom 3 type 1 force = -0.00444263 -0.00183880 0.00019834
atom 4 type 1 force = 0.00521282 0.00040304 -0.00040004
atom 5 type 1 force = -0.00444244 -0.00183911 -0.00019819
atom 6 type 1 force = 0.00521301 0.00040344 0.00039962
atom 7 type 2 force = -0.00062688 0.02435603 0.00000049
atom 8 type 2 force = -0.00116772 0.00509275 -0.00000061
atom 9 type 2 force = -0.00195873 -0.02559878 0.00000161
atom 10 type 2 force = 0.00085795 -0.00555998 -0.00000141
Total force = 0.037869 Total SCF correction = 0.000055
Constrained forces (Ry/au):
atom 1 type 1 force = 0.00103287 0.00445741 -0.00000012
atom 2 type 1 force = 0.00032175 0.00012400 0.00000032
atom 3 type 1 force = -0.00444263 -0.00183880 0.00019834
atom 4 type 1 force = 0.00521282 0.00040304 -0.00040004
atom 5 type 1 force = -0.00444244 -0.00183911 -0.00019819
atom 6 type 1 force = 0.00521301 0.00040344 0.00039962
atom 7 type 2 force = -0.00178124 -0.00058719 0.00000036
atom 8 type 2 force = -0.00096088 -0.00024563 -0.00000058
atom 9 type 2 force = -0.00007988 -0.00066593 0.00000175
atom 10 type 2 force = -0.00007337 -0.00021124 -0.00000146
Total force = 0.011286
Entering Dynamics: iteration = 4
<vel(dt)|acc(dt)> = 0.97323502
ATOMIC_POSITIONS (angstrom)
H -2.195562516 2.241817871 -0.000003112
H 2.153490987 2.336520354 -0.000000248
H -1.762281952 -1.724890906 1.263877320
H 1.755752922 -1.779081161 1.260291800
H -1.762248828 -1.724876594 -1.263919984
H 1.755772554 -1.779093487 -1.260248941
Si -1.070250754 1.189505505 0.000000501
Si 1.102863676 1.217870273 -0.000000991
Si -1.171841294 -1.072840299 -0.000010203
Si 1.194305207 -1.104975553 0.000013859
MEAN-FORCE ESTIMATE -0.007977 -0.001825 0.001822
Check: negative starting charge= -0.006055
second order charge density extrapolation
Check: negative starting charge= -0.006088
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 32.01 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.09E-09, avg # of iterations = 3.0
total cpu time spent up to now is 32.25 secs
total energy = -37.94054735 Ry
Harris-Foulkes estimate = -37.94054794 Ry
estimated scf accuracy < 0.00000143 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 6.50E-09, avg # of iterations = 3.0
total cpu time spent up to now is 32.35 secs
total energy = -37.94054766 Ry
Harris-Foulkes estimate = -37.94054769 Ry
estimated scf accuracy < 0.00000017 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 7.51E-10, avg # of iterations = 3.0
total cpu time spent up to now is 32.44 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.5681 -10.0916 -10.0727 -8.3656 -7.2095 -6.4921 -5.6397 -4.9173
-4.9113 -4.5637 -3.0402
! total energy = -37.94054772 Ry
Harris-Foulkes estimate = -37.94054770 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00316165 0.00175631 -0.00000013
atom 2 type 1 force = 0.00126048 0.00126703 -0.00000005
atom 3 type 1 force = -0.00124871 0.00138569 -0.00519206
atom 4 type 1 force = 0.00315036 0.00228785 -0.00330378
atom 5 type 1 force = -0.00124886 0.00138560 0.00519182
atom 6 type 1 force = 0.00315046 0.00228774 0.00330372
atom 7 type 2 force = -0.00164988 0.02693835 0.00000053
atom 8 type 2 force = -0.00293583 0.00368924 0.00000027
atom 9 type 2 force = -0.00819352 -0.03186637 0.00000018
atom 10 type 2 force = 0.00455386 -0.00913143 -0.00000049
Total force = 0.045460 Total SCF correction = 0.000076
Constrained forces (Ry/au):
atom 1 type 1 force = 0.00316165 0.00175631 -0.00000013
atom 2 type 1 force = 0.00126048 0.00126703 -0.00000005
atom 3 type 1 force = -0.00124871 0.00138569 -0.00519206
atom 4 type 1 force = 0.00315036 0.00228785 -0.00330378
atom 5 type 1 force = -0.00124886 0.00138560 0.00519182
atom 6 type 1 force = 0.00315046 0.00228774 0.00330372
atom 7 type 2 force = -0.00297020 -0.00246412 0.00000039
atom 8 type 2 force = -0.00268389 -0.00271065 0.00000031
atom 9 type 2 force = -0.00128486 -0.00253980 0.00000037
atom 10 type 2 force = -0.00128643 -0.00265564 -0.00000059
Total force = 0.013249
Entering Dynamics: iteration = 5
<vel(dt)|acc(dt)> = 0.78096406
ATOMIC_POSITIONS (angstrom)
H -2.191258095 2.252209757 -0.000003580
H 2.154668792 2.337271386 0.000000007
H -1.772395845 -1.727817472 1.260845980
H 1.768713418 -1.776653357 1.257220509
H -1.772362316 -1.727803038 -1.260888259
H 1.768733762 -1.776665803 -1.257178393
Si -1.075542585 1.186652483 0.000001334
Si 1.099032515 1.215687865 -0.000000904
Si -1.172874728 -1.075880549 -0.000009123
Si 1.193285084 -1.107045272 0.000012430
MEAN-FORCE ESTIMATE -0.009100 -0.002054 0.001052
Check: negative starting charge= -0.006088
second order charge density extrapolation
Check: negative starting charge= -0.006108
negative rho (up, down): 0.806E-05 0.000E+00
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 32.61 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.62E-08, avg # of iterations = 3.0
negative rho (up, down): 0.162E-05 0.000E+00
total cpu time spent up to now is 32.84 secs
total energy = -37.94094814 Ry
Harris-Foulkes estimate = -37.94094751 Ry
estimated scf accuracy < 0.00000409 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.86E-08, avg # of iterations = 3.0
negative rho (up, down): 0.417E-06 0.000E+00
total cpu time spent up to now is 32.94 secs
total energy = -37.94094956 Ry
Harris-Foulkes estimate = -37.94094935 Ry
estimated scf accuracy < 0.00000136 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 6.16E-09, avg # of iterations = 3.0
total cpu time spent up to now is 33.03 secs
total energy = -37.94095047 Ry
Harris-Foulkes estimate = -37.94094977 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 4 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 6.24E-10, avg # of iterations = 2.0
total cpu time spent up to now is 33.11 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.5674 -10.0921 -10.0670 -8.3572 -7.2074 -6.4781 -5.6321 -4.9190
-4.9059 -4.5893 -3.0367
! total energy = -37.94095055 Ry
Harris-Foulkes estimate = -37.94095048 Ry
estimated scf accuracy < 0.00000001 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00345317 0.00030881 -0.00000006
atom 2 type 1 force = -0.00072153 -0.00073406 0.00000001
atom 3 type 1 force = -0.00053105 0.00169526 -0.00517902
atom 4 type 1 force = 0.00219546 0.00238505 -0.00321247
atom 5 type 1 force = -0.00053129 0.00169520 0.00517916
atom 6 type 1 force = 0.00219586 0.00238476 0.00321242
atom 7 type 2 force = -0.00065512 0.02853704 -0.00000003
atom 8 type 2 force = -0.00178072 0.00561982 -0.00000029
atom 9 type 2 force = -0.00977360 -0.03267059 -0.00000062
atom 10 type 2 force = 0.00614883 -0.00922131 0.00000089
Total force = 0.047434 Total SCF correction = 0.000059
Constrained forces (Ry/au):
atom 1 type 1 force = 0.00345317 0.00030881 -0.00000006
atom 2 type 1 force = -0.00072153 -0.00073406 0.00000001
atom 3 type 1 force = -0.00053105 0.00169526 -0.00517902
atom 4 type 1 force = 0.00219546 0.00238505 -0.00321247
atom 5 type 1 force = -0.00053129 0.00169520 0.00517916
atom 6 type 1 force = 0.00219586 0.00238476 0.00321242
atom 7 type 2 force = -0.00197308 -0.00209950 -0.00000017
atom 8 type 2 force = -0.00148137 -0.00175732 -0.00000025
atom 9 type 2 force = -0.00130558 -0.00212822 -0.00000041
atom 10 type 2 force = -0.00130059 -0.00174999 0.00000078
Total force = 0.011801
Entering Dynamics: iteration = 6
<vel(dt)|acc(dt)> = 0.98448939
ATOMIC_POSITIONS (angstrom)
H -2.182216092 2.267111572 -0.000004275
H 2.155175317 2.337140758 0.000000438
H -1.787306665 -1.730667144 1.252425536
H 1.788982374 -1.771240700 1.250292311
H -1.787272768 -1.730652625 -1.252467024
H 1.789004157 -1.771253549 -1.250251324
Si -1.084470998 1.180985597 0.000002236
Si 1.092713665 1.211460471 -0.000001230
Si -1.175396145 -1.081813950 -0.000007949
Si 1.190787157 -1.111114429 0.000011281
MEAN-FORCE ESTIMATE -0.009991 -0.002288 0.000391
Check: negative starting charge= -0.006108
second order charge density extrapolation
Check: negative starting charge= -0.006119
negative rho (up, down): 0.240E-05 0.000E+00
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 33.28 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.54E-08, avg # of iterations = 4.0
negative rho (up, down): 0.392E-06 0.000E+00
total cpu time spent up to now is 33.52 secs
total energy = -37.94144374 Ry
Harris-Foulkes estimate = -37.94144283 Ry
estimated scf accuracy < 0.00000234 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.06E-08, avg # of iterations = 2.0
negative rho (up, down): 0.122E-07 0.000E+00
total cpu time spent up to now is 33.61 secs
total energy = -37.94144452 Ry
Harris-Foulkes estimate = -37.94144391 Ry
estimated scf accuracy < 0.00000049 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 2.25E-09, avg # of iterations = 2.0
total cpu time spent up to now is 33.68 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.5681 -10.1000 -10.0647 -8.3525 -7.2075 -6.4655 -5.6307 -4.9315
-4.8873 -4.6293 -3.0290
! total energy = -37.94144473 Ry
Harris-Foulkes estimate = -37.94144455 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00309359 -0.00136662 -0.00000015
atom 2 type 1 force = -0.00333453 -0.00337945 -0.00000032
atom 3 type 1 force = -0.00031237 0.00111569 -0.00315052
atom 4 type 1 force = 0.00099883 0.00197304 -0.00207665
atom 5 type 1 force = -0.00031232 0.00111616 0.00315138
atom 6 type 1 force = 0.00099882 0.00197295 0.00207559
atom 7 type 2 force = 0.00192635 0.03061912 -0.00000020
atom 8 type 2 force = -0.00073766 0.00816852 0.00000002
atom 9 type 2 force = -0.01043989 -0.03190519 -0.00000019
atom 10 type 2 force = 0.00811918 -0.00831422 0.00000103
Total force = 0.048429 Total SCF correction = 0.000088
Constrained forces (Ry/au):
atom 1 type 1 force = 0.00309359 -0.00136662 -0.00000015
atom 2 type 1 force = -0.00333453 -0.00337945 -0.00000032
atom 3 type 1 force = -0.00031237 0.00111569 -0.00315052
atom 4 type 1 force = 0.00099883 0.00197304 -0.00207665
atom 5 type 1 force = -0.00031232 0.00111616 0.00315138
atom 6 type 1 force = 0.00099882 0.00197295 0.00207559
atom 7 type 2 force = 0.00066694 -0.00072311 -0.00000034
atom 8 type 2 force = -0.00039215 -0.00001390 0.00000007
atom 9 type 2 force = -0.00070737 -0.00066788 0.00000002
atom 10 type 2 force = -0.00069943 -0.00002688 0.00000091
Total force = 0.008802
Entering Dynamics: iteration = 7
<vel(dt)|acc(dt)> = 0.98980766
ATOMIC_POSITIONS (angstrom)
H -2.169042870 2.282392367 -0.000005254
H 2.152229122 2.333433508 0.000000486
H -1.804503299 -1.732942305 1.240230246
H 1.812714234 -1.763254464 1.240630818
H -1.804468823 -1.732927091 -1.240269884
H 1.812737387 -1.763267698 -1.240592497
Si -1.093402577 1.174120480 0.000003047
Si 1.085103673 1.206843846 -0.000001283
Si -1.178790725 -1.088894783 -0.000006107
Si 1.187423879 -1.115547859 0.000010428
MEAN-FORCE ESTIMATE -0.010702 -0.002514 -0.000187
Check: negative starting charge= -0.006119
second order charge density extrapolation
Check: negative starting charge= -0.006094
negative rho (up, down): 0.377E-05 0.000E+00
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 33.85 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.18E-08, avg # of iterations = 3.0
negative rho (up, down): 0.479E-06 0.000E+00
total cpu time spent up to now is 34.08 secs
total energy = -37.94166851 Ry
Harris-Foulkes estimate = -37.94166974 Ry
estimated scf accuracy < 0.00000769 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 3.50E-08, avg # of iterations = 3.0
negative rho (up, down): 0.209E-06 0.000E+00
total cpu time spent up to now is 34.19 secs
total energy = -37.94167043 Ry
Harris-Foulkes estimate = -37.94167073 Ry
estimated scf accuracy < 0.00000275 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.25E-08, avg # of iterations = 3.0
total cpu time spent up to now is 34.28 secs
total energy = -37.94167132 Ry
Harris-Foulkes estimate = -37.94167083 Ry
estimated scf accuracy < 0.00000036 Ry
iteration # 4 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.65E-09, avg # of iterations = 2.0
total cpu time spent up to now is 34.36 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.5726 -10.1145 -10.0696 -8.3566 -7.2143 -6.4536 -5.6311 -4.9479
-4.8727 -4.6686 -3.0222
! total energy = -37.94167140 Ry
Harris-Foulkes estimate = -37.94167134 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00210530 -0.00267178 -0.00000002
atom 2 type 1 force = -0.00468347 -0.00465060 -0.00000015
atom 3 type 1 force = -0.00057321 -0.00008636 0.00036737
atom 4 type 1 force = -0.00018256 0.00122386 -0.00018335
atom 5 type 1 force = -0.00057340 -0.00008598 -0.00036653
atom 6 type 1 force = -0.00018294 0.00122390 0.00018330
atom 7 type 2 force = 0.00448578 0.03253955 0.00000033
atom 8 type 2 force = -0.00036680 0.00921481 0.00000055
atom 9 type 2 force = -0.01014975 -0.02996120 -0.00000146
atom 10 type 2 force = 0.01012104 -0.00674619 -0.00000004
Total force = 0.048701 Total SCF correction = 0.000106
Constrained forces (Ry/au):
atom 1 type 1 force = 0.00210530 -0.00267178 -0.00000002
atom 2 type 1 force = -0.00468347 -0.00465060 -0.00000015
atom 3 type 1 force = -0.00057321 -0.00008636 0.00036737
atom 4 type 1 force = -0.00018256 0.00122386 -0.00018335
atom 5 type 1 force = -0.00057340 -0.00008598 -0.00036653
atom 6 type 1 force = -0.00018294 0.00122390 0.00018330
atom 7 type 2 force = 0.00330259 0.00118169 0.00000020
atom 8 type 2 force = -0.00001712 0.00127783 0.00000059
atom 9 type 2 force = 0.00040237 0.00129112 -0.00000127
atom 10 type 2 force = 0.00040243 0.00129632 -0.00000014
Total force = 0.008764
Entering Dynamics: iteration = 8
<vel(dt)|acc(dt)> = -0.31938270
ATOMIC_POSITIONS (angstrom)
H -2.168811638 2.281889330 -0.000005250
H 2.151658596 2.332875933 0.000000458
H -1.804395627 -1.732869228 1.240240289
H 1.812491360 -1.763109584 1.240608031
H -1.804361182 -1.732853969 -1.240279836
H 1.812514448 -1.763122810 -1.240569709
Si -1.092943391 1.174277303 0.000003067
Si 1.085119923 1.206990535 -0.000001199
Si -1.178743362 -1.088721878 -0.000006266
Si 1.187470876 -1.115399630 0.000010416
MEAN-FORCE ESTIMATE -0.011257 -0.002676 -0.000687
Check: negative starting charge= -0.006094
second order charge density extrapolation
Check: negative starting charge= -0.006094
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 34.53 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.84E-09, avg # of iterations = 5.0
total cpu time spent up to now is 34.80 secs
total energy = -37.94168918 Ry
Harris-Foulkes estimate = -37.94168915 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 6.10E-10, avg # of iterations = 3.0
total cpu time spent up to now is 34.89 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.5731 -10.1145 -10.0707 -8.3580 -7.2153 -6.4537 -5.6311 -4.9477
-4.8735 -4.6681 -3.0229
! total energy = -37.94168925 Ry
Harris-Foulkes estimate = -37.94168923 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00201935 -0.00253586 -0.00000001
atom 2 type 1 force = -0.00440717 -0.00435029 -0.00000019
atom 3 type 1 force = -0.00057916 -0.00007312 0.00034912
atom 4 type 1 force = -0.00013549 0.00120245 -0.00015007
atom 5 type 1 force = -0.00057877 -0.00007310 -0.00034857
atom 6 type 1 force = -0.00013597 0.00120235 0.00015006
atom 7 type 2 force = 0.00431368 0.03240505 -0.00000010
atom 8 type 2 force = -0.00041449 0.00889819 0.00000022
atom 9 type 2 force = -0.01013555 -0.02997992 -0.00000088
atom 10 type 2 force = 0.01005358 -0.00669575 0.00000042
Total force = 0.048459 Total SCF correction = 0.000153
Constrained forces (Ry/au):
atom 1 type 1 force = 0.00201935 -0.00253586 -0.00000001
atom 2 type 1 force = -0.00440717 -0.00435029 -0.00000019
atom 3 type 1 force = -0.00057916 -0.00007312 0.00034912
atom 4 type 1 force = -0.00013549 0.00120245 -0.00015007
atom 5 type 1 force = -0.00057877 -0.00007310 -0.00034857
atom 6 type 1 force = -0.00013597 0.00120235 0.00015006
atom 7 type 2 force = 0.00312707 0.00110792 -0.00000022
atom 8 type 2 force = -0.00007275 0.00114382 0.00000026
atom 9 type 2 force = 0.00038171 0.00121201 -0.00000069
atom 10 type 2 force = 0.00038117 0.00116382 0.00000031
Total force = 0.008258
Entering Dynamics: iteration = 9
<vel(dt)|acc(dt)> = 0.69795126
ATOMIC_POSITIONS (angstrom)
H -2.166491627 2.280680055 -0.000005301
H 2.148426634 2.329703280 0.000000214
H -1.805592586 -1.732839881 1.239548545
H 1.813576291 -1.761635222 1.239868095
H -1.805556858 -1.732825181 -1.239588063
H 1.813598867 -1.761648755 -1.239829860
Si -1.091207496 1.174596861 0.000002240
Si 1.084450812 1.207310909 -0.000001489
Si -1.178708849 -1.088337690 -0.000005724
Si 1.187504814 -1.115048375 0.000011344
MEAN-FORCE ESTIMATE -0.011697 -0.002797 -0.001085
Check: negative starting charge= -0.006094
second order charge density extrapolation
Check: negative starting charge= -0.006091
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 35.05 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.85E-09, avg # of iterations = 4.0
total cpu time spent up to now is 35.31 secs
total energy = -37.94176357 Ry
Harris-Foulkes estimate = -37.94176585 Ry
estimated scf accuracy < 0.00000438 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.99E-08, avg # of iterations = 3.0
total cpu time spent up to now is 35.41 secs
total energy = -37.94176471 Ry
Harris-Foulkes estimate = -37.94176535 Ry
estimated scf accuracy < 0.00000182 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 8.25E-09, avg # of iterations = 3.0
total cpu time spent up to now is 35.50 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.5761 -10.1155 -10.0761 -8.3649 -7.2204 -6.4520 -5.6298 -4.9474
-4.8766 -4.6679 -3.0261
! total energy = -37.94176500 Ry
Harris-Foulkes estimate = -37.94176499 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00152410 -0.00198213 0.00000023
atom 2 type 1 force = -0.00299862 -0.00282583 0.00000007
atom 3 type 1 force = -0.00048428 0.00000053 0.00040175
atom 4 type 1 force = -0.00006548 0.00104256 0.00015600
atom 5 type 1 force = -0.00048450 0.00000076 -0.00040079
atom 6 type 1 force = -0.00006620 0.00104303 -0.00015521
atom 7 type 2 force = 0.00343477 0.03183874 -0.00000020
atom 8 type 2 force = -0.00050000 0.00739525 0.00000060
atom 9 type 2 force = -0.01026161 -0.03010445 -0.00000170
atom 10 type 2 force = 0.00990182 -0.00640846 -0.00000074
Total force = 0.047512 Total SCF correction = 0.000060
Constrained forces (Ry/au):
atom 1 type 1 force = 0.00152410 -0.00198213 0.00000023
atom 2 type 1 force = -0.00299862 -0.00282583 0.00000007
atom 3 type 1 force = -0.00048428 0.00000053 0.00040175
atom 4 type 1 force = -0.00006548 0.00104256 0.00015600
atom 5 type 1 force = -0.00048450 0.00000076 -0.00040079
atom 6 type 1 force = -0.00006620 0.00104303 -0.00015521
atom 7 type 2 force = 0.00223368 0.00077652 -0.00000031
atom 8 type 2 force = -0.00019561 0.00053580 0.00000064
atom 9 type 2 force = 0.00027012 0.00085245 -0.00000153
atom 10 type 2 force = 0.00026678 0.00055632 -0.00000085
Total force = 0.005775
Entering Dynamics: iteration = 10
<vel(dt)|acc(dt)> = 0.99468994
ATOMIC_POSITIONS (angstrom)
H -2.162796408 2.278313852 -0.000005098
H 2.143373071 2.324908402 0.000000064
H -1.807393786 -1.732700679 1.238759863
H 1.815065285 -1.759130493 1.239098333
H -1.807356636 -1.732686600 -1.238798653
H 1.815086580 -1.759143873 -1.239059271
Si -1.088269100 1.175187563 0.000000743
Si 1.083309216 1.207573687 -0.000001398
Si -1.178613900 -1.087635260 -0.000006148
Si 1.187595681 -1.114730597 0.000011566
MEAN-FORCE ESTIMATE -0.012046 -0.002854 -0.001410
Check: negative starting charge= -0.006091
second order charge density extrapolation
Check: negative starting charge= -0.006085
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 35.66 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.66E-09, avg # of iterations = 4.0
total cpu time spent up to now is 35.92 secs
total energy = -37.94183188 Ry
Harris-Foulkes estimate = -37.94183195 Ry
estimated scf accuracy < 0.00000023 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.03E-09, avg # of iterations = 3.0
total cpu time spent up to now is 36.01 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.5812 -10.1172 -10.0842 -8.3754 -7.2282 -6.4501 -5.6286 -4.9465
-4.8814 -4.6675 -3.0315
! total energy = -37.94183192 Ry
Harris-Foulkes estimate = -37.94183195 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00065332 -0.00097876 -0.00000033
atom 2 type 1 force = -0.00085517 -0.00052020 -0.00000024
atom 3 type 1 force = -0.00030282 0.00016404 0.00035157
atom 4 type 1 force = 0.00007165 0.00076031 0.00056258
atom 5 type 1 force = -0.00030342 0.00016413 -0.00035177
atom 6 type 1 force = 0.00007074 0.00076042 -0.00056268
atom 7 type 2 force = 0.00193743 0.03079806 0.00000058
atom 8 type 2 force = -0.00035055 0.00517001 0.00000113
atom 9 type 2 force = -0.01054840 -0.03039130 -0.00000028
atom 10 type 2 force = 0.00962722 -0.00592671 -0.00000055
Total force = 0.046330 Total SCF correction = 0.000206
Constrained forces (Ry/au):
atom 1 type 1 force = 0.00065332 -0.00097876 -0.00000033
atom 2 type 1 force = -0.00085517 -0.00052020 -0.00000024
atom 3 type 1 force = -0.00030282 0.00016404 0.00035157
atom 4 type 1 force = 0.00007165 0.00076031 0.00056258
atom 5 type 1 force = -0.00030342 0.00016413 -0.00035177
atom 6 type 1 force = 0.00007074 0.00076042 -0.00056268
atom 7 type 2 force = 0.00071324 0.00013620 0.00000048
atom 8 type 2 force = -0.00010367 -0.00032768 0.00000116
atom 9 type 2 force = 0.00003084 0.00016344 -0.00000012
atom 10 type 2 force = 0.00002528 -0.00032189 -0.00000065
Total force = 0.002334
Damped Dynamics: convergence achieved in 11 steps
End of damped dynamics calculation
Final energy = -37.9418319248 Ry
CELL_PARAMETERS (alat)
1.000000000 0.000000000 0.000000000
0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 1.000000000
ATOMIC_POSITIONS (angstrom)
H -2.162796408 2.278313852 -0.000005098
H 2.143373071 2.324908402 0.000000064
H -1.807393786 -1.732700679 1.238759863
H 1.815065285 -1.759130493 1.239098333
H -1.807356636 -1.732686600 -1.238798653
H 1.815086580 -1.759143873 -1.239059271
Si -1.088269100 1.175187563 0.000000743
Si 1.083309216 1.207573687 -0.000001398
Si -1.178613900 -1.087635260 -0.000006148
Si 1.187595681 -1.114730597 0.000011566
MEAN-FORCE ESTIMATE -0.012321 -0.002846 -0.001683
adiabatic switch of the system to the new coarse-grained positions
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 36.10 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.17E-08, avg # of iterations = 4.0
total cpu time spent up to now is 36.36 secs
total energy = -37.94183178 Ry
Harris-Foulkes estimate = -37.94183205 Ry
estimated scf accuracy < 0.00000050 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 2.26E-09, avg # of iterations = 3.0
total cpu time spent up to now is 36.46 secs
total energy = -37.94183192 Ry
Harris-Foulkes estimate = -37.94183200 Ry
estimated scf accuracy < 0.00000022 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 9.99E-10, avg # of iterations = 3.0
total cpu time spent up to now is 36.54 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.5812 -10.1172 -10.0843 -8.3754 -7.2282 -6.4501 -5.6285 -4.9464
-4.8814 -4.6675 -3.0315
! total energy = -37.94183196 Ry
Harris-Foulkes estimate = -37.94183196 Ry
estimated scf accuracy < 7.7E-10 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00065232 -0.00097746 -0.00000004
atom 2 type 1 force = -0.00086033 -0.00052473 -0.00000008
atom 3 type 1 force = -0.00030691 0.00016458 0.00036205
atom 4 type 1 force = 0.00007296 0.00076757 0.00057571
atom 5 type 1 force = -0.00030724 0.00016454 -0.00036179
atom 6 type 1 force = 0.00007249 0.00076784 -0.00057543
atom 7 type 2 force = 0.00195031 0.03079647 0.00000005
atom 8 type 2 force = -0.00034480 0.00516317 0.00000037
atom 9 type 2 force = -0.01055216 -0.03040059 -0.00000055
atom 10 type 2 force = 0.00962337 -0.00592140 -0.00000029
Total force = 0.046335 Total SCF correction = 0.000024
Molecular Dynamics Calculation
mass H = 1.00
mass Si = 1.00
Time step = 15.00 a.u., 0.7257 femto-seconds
Entering Dynamics: iteration = 1
time = 0.0007 pico-seconds
Constrained forces (Ry/au):
atom 1 type 1 force = 0.00065232 -0.00097746 -0.00000004
atom 2 type 1 force = -0.00086033 -0.00052473 -0.00000008
atom 3 type 1 force = -0.00030691 0.00016458 0.00036205
atom 4 type 1 force = 0.00007296 0.00076757 0.00057571
atom 5 type 1 force = -0.00030724 0.00016454 -0.00036179
atom 6 type 1 force = 0.00007249 0.00076784 -0.00057543
atom 7 type 2 force = 0.00070354 -0.00043077 -0.00000005
atom 8 type 2 force = -0.00007992 -0.00073537 0.00000040
atom 9 type 2 force = 0.00026308 0.00071708 -0.00000039
atom 10 type 2 force = -0.00020998 0.00008670 -0.00000039
Total force = 0.002572
ATOMIC_POSITIONS (angstrom)
H -2.162711193 2.278186163 -0.000005103
H 2.143260684 2.324839855 0.000000054
H -1.807433879 -1.732679180 1.238807159
H 1.815074815 -1.759030223 1.239173540
H -1.807396772 -1.732665105 -1.238845915
H 1.815096049 -1.759043568 -1.239134442
Si -1.088832840 1.158709659 0.000000686
Si 1.083833752 1.195564515 -0.000001279
Si -1.171678439 -1.071191470 -0.000006101
Si 1.180787826 -1.102734645 0.000011402
kinetic energy (Ekin) = 0.00000000 Ry
temperature = 0.00000000 K
Ekin + Etot (const) = -37.94183196 Ry
MEAN-FORCE ESTIMATE -0.920457 -0.513857 -0.356732
Check: negative starting charge= -0.006085
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge= -0.006120
negative rho (up, down): 0.180E-05 0.000E+00
total cpu time spent up to now is 36.68 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
negative rho (up, down): 0.159E-06 0.000E+00
total cpu time spent up to now is 36.83 secs
total energy = -37.93832240 Ry
Harris-Foulkes estimate = -37.93844291 Ry
estimated scf accuracy < 0.00030230 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.37E-06, avg # of iterations = 2.0
negative rho (up, down): 0.276E-07 0.000E+00
total cpu time spent up to now is 36.93 secs
total energy = -37.93837195 Ry
Harris-Foulkes estimate = -37.93837531 Ry
estimated scf accuracy < 0.00003068 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.39E-07, avg # of iterations = 1.0
total cpu time spent up to now is 37.02 secs
total energy = -37.93837385 Ry
Harris-Foulkes estimate = -37.93837365 Ry
estimated scf accuracy < 0.00000882 Ry
iteration # 4 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 4.01E-08, avg # of iterations = 2.0
total cpu time spent up to now is 37.11 secs
total energy = -37.93837425 Ry
Harris-Foulkes estimate = -37.93837462 Ry
estimated scf accuracy < 0.00000088 Ry
iteration # 5 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 3.99E-09, avg # of iterations = 2.0
total cpu time spent up to now is 37.20 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.6657 -10.1356 -10.0507 -8.3264 -7.2426 -6.4198 -5.5723 -4.9993
-4.8677 -4.6998 -3.0514
! total energy = -37.93837442 Ry
Harris-Foulkes estimate = -37.93837444 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00417191 -0.00556686 0.00000002
atom 2 type 1 force = -0.00350329 -0.00387068 -0.00000008
atom 3 type 1 force = 0.00199057 0.00258999 -0.00288103
atom 4 type 1 force = -0.00192724 0.00265249 -0.00204727
atom 5 type 1 force = 0.00199004 0.00258991 0.00288129
atom 6 type 1 force = -0.00192761 0.00265268 0.00204769
atom 7 type 2 force = -0.00077183 0.05133083 0.00000009
atom 8 type 2 force = 0.00165865 0.01755360 0.00000022
atom 9 type 2 force = -0.02065764 -0.05105702 -0.00000096
atom 10 type 2 force = 0.01897644 -0.01887495 0.00000003
Total force = 0.082703 Total SCF correction = 0.000168
Entering Dynamics: iteration = 2
time = 0.0015 pico-seconds
Constrained forces (Ry/au):
atom 1 type 1 force = 0.00417191 -0.00556686 0.00000002
atom 2 type 1 force = -0.00350329 -0.00387068 -0.00000008
atom 3 type 1 force = 0.00199057 0.00258999 -0.00288103
atom 4 type 1 force = -0.00192724 0.00265249 -0.00204727
atom 5 type 1 force = 0.00199004 0.00258991 0.00288129
atom 6 type 1 force = -0.00192761 0.00265268 0.00204769
atom 7 type 2 force = -0.00267675 0.00005745 -0.00000006
atom 8 type 2 force = 0.00241941 -0.00048025 0.00000031
atom 9 type 2 force = -0.00026460 -0.00003154 -0.00000067
atom 10 type 2 force = -0.00027244 -0.00059320 -0.00000020
Total force = 0.012539
ATOMIC_POSITIONS (angstrom)
H -2.162080989 2.277331259 -0.000005106
H 2.142690650 2.324265668 0.000000033
H -1.807213938 -1.732319341 1.238478097
H 1.814832585 -1.758583449 1.238981306
H -1.807176942 -1.732305282 -1.238516784
H 1.814853709 -1.758596735 -1.238942116
Si -1.089746589 1.142230193 0.000000622
Si 1.084674713 1.183483822 -0.000001119
Si -1.164772946 -1.054742790 -0.000006142
Si 1.173939751 -1.090807343 0.000011211
kinetic energy (Ekin) = 0.00670215 Ry
temperature = 88.18203400 K
Ekin + Etot (const) = -37.93167227 Ry
MEAN-FORCE ESTIMATE -0.622189 -0.345580 -0.240903
Check: negative starting charge= -0.006120
first order charge density extrapolation
Check: negative starting charge= -0.006152
first order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 37.35 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.08E-08, avg # of iterations = 4.0
total cpu time spent up to now is 37.58 secs
total energy = -37.93281224 Ry
Harris-Foulkes estimate = -37.93281288 Ry
estimated scf accuracy < 0.00000177 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 8.07E-09, avg # of iterations = 3.0
total cpu time spent up to now is 37.68 secs
total energy = -37.93281254 Ry
Harris-Foulkes estimate = -37.93281259 Ry
estimated scf accuracy < 0.00000031 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.42E-09, avg # of iterations = 3.0
total cpu time spent up to now is 37.76 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.7547 -10.1616 -10.0172 -8.2802 -7.2580 -6.3935 -5.5190 -5.0526
-4.8552 -4.7289 -3.0705
! total energy = -37.93281260 Ry
Harris-Foulkes estimate = -37.93281259 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00709594 -0.00963911 0.00000017
atom 2 type 1 force = -0.00572946 -0.00683663 -0.00000025
atom 3 type 1 force = 0.00408879 0.00485067 -0.00571999
atom 4 type 1 force = -0.00378091 0.00438521 -0.00436257
atom 5 type 1 force = 0.00408849 0.00485056 0.00571973
atom 6 type 1 force = -0.00378126 0.00438549 0.00436243
atom 7 type 2 force = -0.00252413 0.07319359 0.00000137
atom 8 type 2 force = 0.00286177 0.03038849 0.00000076
atom 9 type 2 force = -0.03057504 -0.07321974 -0.00000132
atom 10 type 2 force = 0.02825580 -0.03235854 -0.00000034
Total force = 0.122109 Total SCF correction = 0.000107
Entering Dynamics: iteration = 3
time = 0.0022 pico-seconds
Constrained forces (Ry/au):
atom 1 type 1 force = 0.00709594 -0.00963911 0.00000017
atom 2 type 1 force = -0.00572946 -0.00683663 -0.00000025
atom 3 type 1 force = 0.00408879 0.00485067 -0.00571999
atom 4 type 1 force = -0.00378091 0.00438521 -0.00436257
atom 5 type 1 force = 0.00408849 0.00485056 0.00571973
atom 6 type 1 force = -0.00378126 0.00438549 0.00436243
atom 7 type 2 force = -0.00502876 -0.00014882 0.00000115
atom 8 type 2 force = 0.00408130 -0.00068259 0.00000093
atom 9 type 2 force = -0.00051258 -0.00030229 -0.00000089
atom 10 type 2 force = -0.00052155 -0.00086250 -0.00000071
Total force = 0.022753
ATOMIC_POSITIONS (angstrom)
H -2.160523819 2.275217167 -0.000005087
H 2.141372158 2.322798391 -0.000000020
H -1.806459865 -1.731325844 1.237401813
H 1.814096442 -1.757563820 1.238219175
H -1.806423020 -1.731311815 -1.237440467
H 1.814117410 -1.757577010 -1.238179912
Si -1.091317639 1.125720214 0.000000707
Si 1.086049252 1.171303151 -0.000000837
Si -1.157929593 -1.038322596 -0.000006299
Si 1.167018676 -1.078981836 0.000010927
kinetic energy (Ekin) = 0.00678100 Ry
temperature = 89.21947251 K
Ekin + Etot (const) = -37.92603160 Ry
MEAN-FORCE ESTIMATE -0.475815 -0.263072 -0.184122
Check: negative starting charge= -0.006152
second order charge density extrapolation
Check: negative starting charge= -0.006178
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 37.92 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.55E-08, avg # of iterations = 4.0
total cpu time spent up to now is 38.15 secs
total energy = -37.92515928 Ry
Harris-Foulkes estimate = -37.92516260 Ry
estimated scf accuracy < 0.00000642 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 2.92E-08, avg # of iterations = 3.0
total cpu time spent up to now is 38.26 secs
total energy = -37.92516087 Ry
Harris-Foulkes estimate = -37.92516156 Ry
estimated scf accuracy < 0.00000186 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 8.47E-09, avg # of iterations = 3.0
total cpu time spent up to now is 38.34 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.8461 -10.1948 -9.9849 -8.2388 -7.2744 -6.3723 -5.4700 -5.1036
-4.8510 -4.7475 -3.0874
! total energy = -37.92516115 Ry
Harris-Foulkes estimate = -37.92516118 Ry
estimated scf accuracy < 0.00000008 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00925142 -0.01300412 0.00000019
atom 2 type 1 force = -0.00739339 -0.00930949 -0.00000008
atom 3 type 1 force = 0.00591985 0.00684764 -0.00803150
atom 4 type 1 force = -0.00542828 0.00588594 -0.00624717
atom 5 type 1 force = 0.00591929 0.00684732 0.00803097
atom 6 type 1 force = -0.00542861 0.00588630 0.00624818
atom 7 type 2 force = -0.00283596 0.09645386 -0.00000002
atom 8 type 2 force = 0.00283382 0.04359223 -0.00000028
atom 9 type 2 force = -0.04008491 -0.09692875 -0.00000126
atom 10 type 2 force = 0.03724677 -0.04627093 0.00000096
Total force = 0.163234 Total SCF correction = 0.000115
Entering Dynamics: iteration = 4
time = 0.0029 pico-seconds
Constrained forces (Ry/au):
atom 1 type 1 force = 0.00925142 -0.01300412 0.00000019
atom 2 type 1 force = -0.00739339 -0.00930949 -0.00000008
atom 3 type 1 force = 0.00591985 0.00684764 -0.00803150
atom 4 type 1 force = -0.00542828 0.00588594 -0.00624717
atom 5 type 1 force = 0.00591929 0.00684732 0.00803097
atom 6 type 1 force = -0.00542861 0.00588630 0.00624818
atom 7 type 2 force = -0.00581963 -0.00047757 -0.00000033
atom 8 type 2 force = 0.00443577 -0.00092874 -0.00000005
atom 9 type 2 force = -0.00072383 -0.00063349 -0.00000067
atom 10 type 2 force = -0.00073258 -0.00111379 0.00000046
Total force = 0.030863
ATOMIC_POSITIONS (angstrom)
H -2.157758106 2.271404305 -0.000005043
H 2.139087844 2.320114986 -0.000000083
H -1.804932463 -1.729437819 1.235276349
H 1.812651186 -1.755775293 1.236640957
H -1.804895843 -1.729423861 -1.235315039
H 1.812671956 -1.755788339 -1.236601488
Si -1.093649350 1.109134092 0.000000748
Si 1.088003726 1.158987914 -0.000000560
Si -1.151175749 -1.021971482 -0.000006544
Si 1.159996802 -1.067288502 0.000010704
kinetic energy (Ekin) = 0.00704469 Ry
temperature = 92.68890849 K
Ekin + Etot (const) = -37.91811647 Ry
MEAN-FORCE ESTIMATE -0.390350 -0.214912 -0.150936
Check: negative starting charge= -0.006178
second order charge density extrapolation
Check: negative starting charge= -0.006203
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 38.50 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 6.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.16E-08, avg # of iterations = 4.0
total cpu time spent up to now is 38.75 secs
total energy = -37.91544956 Ry
Harris-Foulkes estimate = -37.91545130 Ry
estimated scf accuracy < 0.00000345 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.57E-08, avg # of iterations = 3.0
total cpu time spent up to now is 38.85 secs
total energy = -37.91545033 Ry
Harris-Foulkes estimate = -37.91545075 Ry
estimated scf accuracy < 0.00000113 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 5.16E-09, avg # of iterations = 3.0
total cpu time spent up to now is 38.94 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.9407 -10.2369 -9.9551 -8.2055 -7.2945 -6.3580 -5.4274 -5.1552
-4.8650 -4.7463 -3.1018
! total energy = -37.91545051 Ry
Harris-Foulkes estimate = -37.91545052 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.01054170 -0.01551600 0.00000020
atom 2 type 1 force = -0.00840007 -0.01112996 0.00000019
atom 3 type 1 force = 0.00737036 0.00843704 -0.00963966
atom 4 type 1 force = -0.00678205 0.00706648 -0.00759946
atom 5 type 1 force = 0.00736930 0.00843707 0.00963916
atom 6 type 1 force = -0.00678170 0.00706662 0.00759916
atom 7 type 2 force = -0.00162878 0.12119349 0.00000003
atom 8 type 2 force = 0.00141159 0.05710327 -0.00000100
atom 9 type 2 force = -0.04901328 -0.12213848 -0.00000005
atom 10 type 2 force = 0.04591293 -0.06051952 0.00000144
Total force = 0.205754 Total SCF correction = 0.000064
Entering Dynamics: iteration = 5
time = 0.0036 pico-seconds
Constrained forces (Ry/au):
atom 1 type 1 force = 0.01054170 -0.01551600 0.00000020
atom 2 type 1 force = -0.00840007 -0.01112996 0.00000019
atom 3 type 1 force = 0.00737036 0.00843704 -0.00963966
atom 4 type 1 force = -0.00678205 0.00706648 -0.00759946
atom 5 type 1 force = 0.00736930 0.00843707 0.00963916
atom 6 type 1 force = -0.00678170 0.00706662 0.00759916
atom 7 type 2 force = -0.00492340 -0.00085795 -0.00000038
atom 8 type 2 force = 0.00329705 -0.00120167 -0.00000070
atom 9 type 2 force = -0.00084181 -0.00096698 0.00000070
atom 10 type 2 force = -0.00084938 -0.00133465 0.00000081
Total force = 0.036496
ATOMIC_POSITIONS (angstrom)
H -2.153615298 2.265564538 -0.000004973
H 2.135706202 2.315977639 -0.000000121
H -1.802442247 -1.726447635 1.231891626
H 1.810319967 -1.753063649 1.234069996
H -1.802405990 -1.726433746 -1.231930416
H 1.810340585 -1.753076534 -1.234030361
Si -1.096624671 1.092419161 0.000000739
Si 1.090389418 1.146499775 -0.000000376
Si -1.144526617 -1.005730049 -0.000006697
Si 1.152858652 -1.055753499 0.000010586
kinetic energy (Ekin) = 0.00762485 Ry
temperature = 100.32224944 K
Ekin + Etot (const) = -37.90782566 Ry
MEAN-FORCE ESTIMATE -0.335466 -0.183955 -0.129521
calculation of the mean force
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 39.03 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 7.0
total cpu time spent up to now is 39.21 secs
total energy = -37.89725605 Ry
Harris-Foulkes estimate = -37.91131449 Ry
estimated scf accuracy < 0.02587732 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.18E-04, avg # of iterations = 2.0
total cpu time spent up to now is 39.31 secs
total energy = -37.90342184 Ry
Harris-Foulkes estimate = -37.90393695 Ry
estimated scf accuracy < 0.00113642 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 5.17E-06, avg # of iterations = 2.0
total cpu time spent up to now is 39.41 secs
total energy = -37.90365376 Ry
Harris-Foulkes estimate = -37.90366132 Ry
estimated scf accuracy < 0.00004454 Ry
iteration # 4 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 2.02E-07, avg # of iterations = 3.0
total cpu time spent up to now is 39.52 secs
total energy = -37.90366173 Ry
Harris-Foulkes estimate = -37.90366361 Ry
estimated scf accuracy < 0.00001177 Ry
iteration # 5 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 5.35E-08, avg # of iterations = 3.0
total cpu time spent up to now is 39.61 secs
total energy = -37.90366358 Ry
Harris-Foulkes estimate = -37.90366319 Ry
estimated scf accuracy < 0.00000314 Ry
iteration # 6 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.43E-08, avg # of iterations = 1.0
total cpu time spent up to now is 39.70 secs
total energy = -37.90366368 Ry
Harris-Foulkes estimate = -37.90366375 Ry
estimated scf accuracy < 0.00000033 Ry
iteration # 7 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.49E-09, avg # of iterations = 4.0
total cpu time spent up to now is 39.81 secs
total energy = -37.90366373 Ry
Harris-Foulkes estimate = -37.90366380 Ry
estimated scf accuracy < 0.00000016 Ry
iteration # 8 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 7.26E-10, avg # of iterations = 3.0
total cpu time spent up to now is 39.89 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-13.0373 -10.2865 -9.9281 -8.1794 -7.3170 -6.3506 -5.3913 -5.2048
-4.8944 -4.7271 -3.1136
! total energy = -37.90366375 Ry
Harris-Foulkes estimate = -37.90366378 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 8 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.01094959 -0.01712831 0.00000009
atom 2 type 1 force = -0.00875471 -0.01230576 -0.00000007
atom 3 type 1 force = 0.00841285 0.00958361 -0.01051241
atom 4 type 1 force = -0.00781454 0.00786987 -0.00833160
atom 5 type 1 force = 0.00841183 0.00958316 0.01051229
atom 6 type 1 force = -0.00781467 0.00786986 0.00833127
atom 7 type 2 force = 0.00094145 0.14771733 0.00000026
atom 8 type 2 force = -0.00117949 0.07100596 0.00000003
atom 9 type 2 force = -0.05721499 -0.14911490 -0.00000101
atom 10 type 2 force = 0.05406267 -0.07508082 0.00000115
Total force = 0.250011 Total SCF correction = 0.000167
Constrained forces (Ry/au):
atom 1 type 1 force = 0.01094959 -0.01712831 0.00000009
atom 2 type 1 force = -0.00875471 -0.01230576 -0.00000007
atom 3 type 1 force = 0.00841285 0.00958361 -0.01051241
atom 4 type 1 force = -0.00781454 0.00786987 -0.00833160
atom 5 type 1 force = 0.00841183 0.00958316 0.01051229
atom 6 type 1 force = -0.00781467 0.00786986 0.00833127
atom 7 type 2 force = -0.00245972 -0.00125706 -0.00000026
atom 8 type 2 force = 0.00087541 -0.00143611 0.00000039
atom 9 type 2 force = -0.00090091 -0.00129264 -0.00000008
atom 10 type 2 force = -0.00090513 -0.00148662 0.00000039
Total force = 0.039855
Damped Dynamics Calculation
Entering Dynamics: iteration = 1
ATOMIC_POSITIONS (angstrom)
H -2.152184918 2.263327012 -0.000004962
H 2.134562547 2.314370098 -0.000000130
H -1.801343249 -1.725195698 1.230518356
H 1.809299129 -1.752035583 1.232981612
H -1.801307125 -1.725181867 -1.230557163
H 1.809319730 -1.752048469 -1.232942021
Si -1.096945992 1.092254948 0.000000705
Si 1.090503775 1.146312171 -0.000000324
Si -1.144644306 -1.005898911 -0.000006708
Si 1.152740411 -1.055947700 0.000010636
MEAN-FORCE ESTIMATE -0.037253 -0.018118 -0.013231
Check: negative starting charge= -0.006224
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge= -0.006220
negative rho (up, down): 0.124E-05 0.000E+00
total cpu time spent up to now is 40.03 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
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 = 1.73E-08, avg # of iterations = 3.0
negative rho (up, down): 0.156E-06 0.000E+00
total cpu time spent up to now is 40.21 secs
total energy = -37.90404341 Ry
Harris-Foulkes estimate = -37.90404388 Ry
estimated scf accuracy < 0.00000447 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 2.03E-08, avg # of iterations = 2.0
total cpu time spent up to now is 40.30 secs
total energy = -37.90404398 Ry
Harris-Foulkes estimate = -37.90404375 Ry
estimated scf accuracy < 0.00000080 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 3.65E-09, avg # of iterations = 2.0
total cpu time spent up to now is 40.37 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-13.0368 -10.2907 -9.9319 -8.1882 -7.3209 -6.3561 -5.3979 -5.2057
-4.8930 -4.7266 -3.1120
! total energy = -37.90404417 Ry
Harris-Foulkes estimate = -37.90404405 Ry
estimated scf accuracy < 0.00000010 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.01014391 -0.01623177 0.00000009
atom 2 type 1 force = -0.00815525 -0.01164594 -0.00000005
atom 3 type 1 force = 0.00796988 0.00908286 -0.00973116
atom 4 type 1 force = -0.00744239 0.00745875 -0.00768251
atom 5 type 1 force = 0.00796893 0.00908244 0.00973107
atom 6 type 1 force = -0.00744254 0.00745876 0.00768225
atom 7 type 2 force = 0.00199774 0.14693510 0.00000026
atom 8 type 2 force = -0.00203909 0.07042745 -0.00000002
atom 9 type 2 force = -0.05638608 -0.14821932 -0.00000101
atom 10 type 2 force = 0.05338488 -0.07434834 0.00000108
Total force = 0.247940 Total SCF correction = 0.000168
Constrained forces (Ry/au):
atom 1 type 1 force = 0.01014391 -0.01623177 0.00000009
atom 2 type 1 force = -0.00815525 -0.01164594 -0.00000005
atom 3 type 1 force = 0.00796988 0.00908286 -0.00973116
atom 4 type 1 force = -0.00744239 0.00745875 -0.00768251
atom 5 type 1 force = 0.00796893 0.00908244 0.00973107
atom 6 type 1 force = -0.00744254 0.00745876 0.00768225
atom 7 type 2 force = -0.00136998 -0.00120444 -0.00000026
atom 8 type 2 force = -0.00000977 -0.00138034 0.00000034
atom 9 type 2 force = -0.00082936 -0.00121673 -0.00000009
atom 10 type 2 force = -0.00083343 -0.00140361 0.00000033
Total force = 0.037417
Entering Dynamics: iteration = 2
<vel(dt)|acc(dt)> = 0.99120537
ATOMIC_POSITIONS (angstrom)
H -2.145338139 2.251659986 -0.000004886
H 2.128970602 2.306029284 -0.000000145
H -1.795619693 -1.718665462 1.223965289
H 1.803879222 -1.746672851 1.227866651
H -1.795584220 -1.718651908 -1.224004106
H 1.803899667 -1.746685681 -1.227827154
Si -1.096094152 1.091364040 0.000000487
Si 1.088892650 1.145282948 -0.000000140
Si -1.145193797 -1.006757687 -0.000006796
Si 1.152187862 -1.056946667 0.000010799
MEAN-FORCE ESTIMATE -0.049532 -0.024051 -0.017521
Check: negative starting charge= -0.006220
first order charge density extrapolation
Check: negative starting charge= -0.006191
negative rho (up, down): 0.904E-04 0.000E+00
first order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 40.53 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
negative rho (up, down): 0.243E-04 0.000E+00
total cpu time spent up to now is 40.67 secs
total energy = -37.90562175 Ry
Harris-Foulkes estimate = -37.90563288 Ry
estimated scf accuracy < 0.00007361 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 3.35E-07, avg # of iterations = 2.0
negative rho (up, down): 0.174E-05 0.000E+00
total cpu time spent up to now is 40.76 secs
total energy = -37.90563204 Ry
Harris-Foulkes estimate = -37.90562781 Ry
estimated scf accuracy < 0.00001150 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 5.23E-08, avg # of iterations = 2.0
total cpu time spent up to now is 40.85 secs
total energy = -37.90563442 Ry
Harris-Foulkes estimate = -37.90563289 Ry
estimated scf accuracy < 0.00000130 Ry
iteration # 4 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 5.93E-09, avg # of iterations = 2.0
total cpu time spent up to now is 40.94 secs
total energy = -37.90563460 Ry
Harris-Foulkes estimate = -37.90563458 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 5 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 5.87E-10, avg # of iterations = 2.0
total cpu time spent up to now is 41.03 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-13.0407 -10.3082 -9.9540 -8.2248 -7.3381 -6.3842 -5.4301 -5.2043
-4.8887 -4.7267 -3.1104
! total energy = -37.90563465 Ry
Harris-Foulkes estimate = -37.90563463 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00662019 -0.01213399 0.00000008
atom 2 type 1 force = -0.00570905 -0.00880115 -0.00000008
atom 3 type 1 force = 0.00578540 0.00664833 -0.00589464
atom 4 type 1 force = -0.00560974 0.00546682 -0.00450840
atom 5 type 1 force = 0.00578481 0.00664821 0.00589442
atom 6 type 1 force = -0.00560958 0.00546688 0.00450835
atom 7 type 2 force = 0.00440819 0.14320483 0.00000016
atom 8 type 2 force = -0.00338429 0.06787384 0.00000004
atom 9 type 2 force = -0.05215146 -0.14372685 -0.00000111
atom 10 type 2 force = 0.04986552 -0.07064691 0.00000118
Total force = 0.238095 Total SCF correction = 0.000136
Constrained forces (Ry/au):
atom 1 type 1 force = 0.00662019 -0.01213399 0.00000008
atom 2 type 1 force = -0.00570905 -0.00880115 -0.00000008
atom 3 type 1 force = 0.00578540 0.00664833 -0.00589464
atom 4 type 1 force = -0.00560974 0.00546682 -0.00450840
atom 5 type 1 force = 0.00578481 0.00664821 0.00589442
atom 6 type 1 force = -0.00560958 0.00546688 0.00450835
atom 7 type 2 force = 0.00103808 -0.00080635 -0.00000034
atom 8 type 2 force = -0.00140842 -0.00087237 0.00000039
atom 9 type 2 force = -0.00044505 -0.00077164 -0.00000024
atom 10 type 2 force = -0.00044665 -0.00084473 0.00000047
Total force = 0.026372
Entering Dynamics: iteration = 3
<vel(dt)|acc(dt)> = 0.99634430
ATOMIC_POSITIONS (angstrom)
H -2.134924005 2.232139816 -0.000004742
H 2.120017365 2.291957975 -0.000000224
H -1.786243378 -1.707904687 1.214528404
H 1.794769938 -1.737827491 1.220673002
H -1.786208858 -1.707891385 -1.214567426
H 1.794790443 -1.737840184 -1.220633511
Si -1.092596704 1.089984527 -0.000000042
Si 1.084852710 1.143751813 0.000000334
Si -1.145917827 -1.008033973 -0.000007139
Si 1.151460318 -1.058380411 0.000011345
MEAN-FORCE ESTIMATE -0.055155 -0.026635 -0.019184
Check: negative starting charge= -0.006191
second order charge density extrapolation
Check: negative starting charge= -0.006141
negative rho (up, down): 0.113E-05 0.000E+00
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 41.20 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.33E-08, avg # of iterations = 2.0
negative rho (up, down): 0.160E-06 0.000E+00
total cpu time spent up to now is 41.39 secs
total energy = -37.90706140 Ry
Harris-Foulkes estimate = -37.90706475 Ry
estimated scf accuracy < 0.00000798 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 3.63E-08, avg # of iterations = 3.0
negative rho (up, down): 0.133E-07 0.000E+00
total cpu time spent up to now is 41.50 secs
total energy = -37.90706339 Ry
Harris-Foulkes estimate = -37.90706408 Ry
estimated scf accuracy < 0.00000246 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.12E-08, avg # of iterations = 3.0
total cpu time spent up to now is 41.60 secs
total energy = -37.90706398 Ry
Harris-Foulkes estimate = -37.90706380 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 4 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 4.80E-10, avg # of iterations = 2.0
total cpu time spent up to now is 41.69 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-13.0524 -10.3346 -9.9926 -8.2798 -7.3653 -6.4316 -5.4830 -5.1970
-4.8839 -4.7283 -3.1136
! total energy = -37.90706403 Ry
Harris-Foulkes estimate = -37.90706400 Ry
estimated scf accuracy < 8.9E-09 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00105156 -0.00548535 -0.00000004
atom 2 type 1 force = -0.00179968 -0.00413026 -0.00000007
atom 3 type 1 force = 0.00219728 0.00269765 0.00029167
atom 4 type 1 force = -0.00258497 0.00225355 0.00055359
atom 5 type 1 force = 0.00219656 0.00269749 -0.00029209
atom 6 type 1 force = -0.00258514 0.00225376 -0.00055323
atom 7 type 2 force = 0.00617547 0.13709368 0.00000045
atom 8 type 2 force = -0.00346484 0.06371376 -0.00000000
atom 9 type 2 force = -0.04526250 -0.13641235 -0.00000095
atom 10 type 2 force = 0.04407627 -0.06468193 0.00000067
Total force = 0.223132 Total SCF correction = 0.000045
Constrained forces (Ry/au):
atom 1 type 1 force = 0.00105156 -0.00548535 -0.00000004
atom 2 type 1 force = -0.00179968 -0.00413026 -0.00000007
atom 3 type 1 force = 0.00219728 0.00269765 0.00029167
atom 4 type 1 force = -0.00258497 0.00225355 0.00055359
atom 5 type 1 force = 0.00219656 0.00269749 -0.00029209
atom 6 type 1 force = -0.00258514 0.00225376 -0.00055323
atom 7 type 2 force = 0.00268740 -0.00015090 -0.00000002
atom 8 type 2 force = -0.00153618 -0.00005038 0.00000032
atom 9 type 2 force = 0.00018561 -0.00008731 -0.00000014
atom 10 type 2 force = 0.00018756 0.00000175 0.00000002
Total force = 0.010473
Entering Dynamics: iteration = 4
<vel(dt)|acc(dt)> = 0.98380098
ATOMIC_POSITIONS (angstrom)
H -2.125222779 2.208456259 -0.000004706
H 2.110300195 2.274631841 -0.000000384
H -1.775534848 -1.695342100 1.207639843
H 1.783666992 -1.727444543 1.215935170
H -1.775502228 -1.695329280 -1.207679640
H 1.783687190 -1.727456789 -1.215895105
Si -1.085532538 1.088655584 -0.000000449
Si 1.079150015 1.142454974 0.000001158
Si -1.146194954 -1.009163484 -0.000007601
Si 1.151182957 -1.059506461 0.000011715
MEAN-FORCE ESTIMATE -0.057853 -0.027688 -0.019544
Check: negative starting charge= -0.006141
second order charge density extrapolation
Check: negative starting charge= -0.006078
negative rho (up, down): 0.327E-05 0.000E+00
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 41.85 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.57E-08, avg # of iterations = 3.0
negative rho (up, down): 0.658E-06 0.000E+00
total cpu time spent up to now is 42.07 secs
total energy = -37.90713823 Ry
Harris-Foulkes estimate = -37.90713941 Ry
estimated scf accuracy < 0.00000603 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 2.74E-08, avg # of iterations = 3.0
negative rho (up, down): 0.126E-06 0.000E+00
total cpu time spent up to now is 42.18 secs
total energy = -37.90713972 Ry
Harris-Foulkes estimate = -37.90713951 Ry
estimated scf accuracy < 0.00000084 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 3.81E-09, avg # of iterations = 3.0
total cpu time spent up to now is 42.27 secs
total energy = -37.90714011 Ry
Harris-Foulkes estimate = -37.90713984 Ry
estimated scf accuracy < 0.00000016 Ry
iteration # 4 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 7.45E-10, avg # of iterations = 2.0
total cpu time spent up to now is 42.35 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-13.0697 -10.3581 -10.0360 -8.3326 -7.3917 -6.4847 -5.5402 -5.1781
-4.8833 -4.7266 -3.1229
! total energy = -37.90714019 Ry
Harris-Foulkes estimate = -37.90714012 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00490531 0.00192609 -0.00000004
atom 2 type 1 force = 0.00292311 0.00161695 -0.00000009
atom 3 type 1 force = -0.00155075 -0.00139596 0.00637515
atom 4 type 1 force = 0.00070347 -0.00112012 0.00551807
atom 5 type 1 force = -0.00155071 -0.00139590 -0.00637494
atom 6 type 1 force = 0.00070363 -0.00111990 -0.00551763
atom 7 type 2 force = 0.00518112 0.13023528 0.00000055
atom 8 type 2 force = -0.00118717 0.05862280 -0.00000020
atom 9 type 2 force = -0.03815279 -0.12886444 -0.00000118
atom 10 type 2 force = 0.03783540 -0.05850480 0.00000029
Total force = 0.208651 Total SCF correction = 0.000074
Constrained forces (Ry/au):
atom 1 type 1 force = -0.00490531 0.00192609 -0.00000004
atom 2 type 1 force = 0.00292311 0.00161695 -0.00000009
atom 3 type 1 force = -0.00155075 -0.00139596 0.00637515
atom 4 type 1 force = 0.00070347 -0.00112012 0.00551807
atom 5 type 1 force = -0.00155071 -0.00139590 -0.00637494
atom 6 type 1 force = 0.00070363 -0.00111990 -0.00551763
atom 7 type 2 force = 0.00142352 0.00029067 0.00000011
atom 8 type 2 force = 0.00071606 0.00044338 0.00000008
atom 9 type 2 force = 0.00076700 0.00030965 -0.00000044
atom 10 type 2 force = 0.00076997 0.00044514 -0.00000028
Total force = 0.014057
Entering Dynamics: iteration = 5
<vel(dt)|acc(dt)> = -0.97902602
ATOMIC_POSITIONS (angstrom)
H -2.126513614 2.210720636 -0.000004715
H 2.111407434 2.276296122 -0.000000378
H -1.776623796 -1.696582407 1.208823530
H 1.784713592 -1.728465838 1.216850744
H -1.776591020 -1.696569542 -1.208863257
H 1.784733824 -1.728478102 -1.216810685
Si -1.086003457 1.088805328 -0.000000400
Si 1.079700278 1.142617856 0.000001098
Si -1.146100756 -1.009030005 -0.000007593
Si 1.151277517 -1.059358047 0.000011657
MEAN-FORCE ESTIMATE -0.059044 -0.027924 -0.019218
Check: negative starting charge= -0.006078
second order charge density extrapolation
Check: negative starting charge= -0.006087
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 42.52 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.06E-09, avg # of iterations = 5.0
total cpu time spent up to now is 42.76 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-13.0681 -10.3548 -10.0311 -8.3260 -7.3884 -6.4791 -5.5340 -5.1791
-4.8834 -4.7268 -3.1223
! total energy = -37.90722873 Ry
Harris-Foulkes estimate = -37.90722863 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00416826 0.00106921 0.00000051
atom 2 type 1 force = 0.00242596 0.00103004 0.00000014
atom 3 type 1 force = -0.00108693 -0.00089588 0.00555717
atom 4 type 1 force = 0.00032616 -0.00071786 0.00486420
atom 5 type 1 force = -0.00108867 -0.00089604 -0.00555914
atom 6 type 1 force = 0.00032622 -0.00071849 -0.00486443
atom 7 type 2 force = 0.00498295 0.13102908 0.00000008
atom 8 type 2 force = -0.00124187 0.05916070 0.00000030
atom 9 type 2 force = -0.03904712 -0.12980162 0.00000023
atom 10 type 2 force = 0.03857156 -0.05925914 0.00000094
Total force = 0.210255 Total SCF correction = 0.000103
Constrained forces (Ry/au):
atom 1 type 1 force = -0.00416826 0.00106921 0.00000051
atom 2 type 1 force = 0.00242596 0.00103004 0.00000014
atom 3 type 1 force = -0.00108693 -0.00089588 0.00555717
atom 4 type 1 force = 0.00032616 -0.00071786 0.00486420
atom 5 type 1 force = -0.00108867 -0.00089604 -0.00555914
atom 6 type 1 force = 0.00032622 -0.00071849 -0.00486443
atom 7 type 2 force = 0.00123539 0.00021167 -0.00000037
atom 8 type 2 force = 0.00066999 0.00034468 0.00000058
atom 9 type 2 force = 0.00067878 0.00022762 0.00000098
atom 10 type 2 force = 0.00068135 0.00034505 0.00000036
Total force = 0.011959
Entering Dynamics: iteration = 6
<vel(dt)|acc(dt)> = 0.96671670
ATOMIC_POSITIONS (angstrom)
H -2.129347430 2.213974789 -0.000004043
H 2.113571352 2.278809033 -0.000000106
H -1.778336354 -1.698443034 1.211882219
H 1.786178631 -1.729999929 1.219389570
H -1.778305581 -1.698430362 -1.211924561
H 1.786198844 -1.730013243 -1.219350227
Si -1.086521813 1.089048679 -0.000000894
Si 1.080779478 1.142910723 0.000001663
Si -1.145798256 -1.008810008 -0.000005909
Si 1.151581132 -1.059090647 0.000012288
MEAN-FORCE ESTIMATE -0.059957 -0.028138 -0.019043
Check: negative starting charge= -0.006087
second order charge density extrapolation
Check: negative starting charge= -0.006112
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 42.93 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.58E-09, avg # of iterations = 4.0
total cpu time spent up to now is 43.16 secs
total energy = -37.90736334 Ry
Harris-Foulkes estimate = -37.90736517 Ry
estimated scf accuracy < 0.00000356 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.62E-08, avg # of iterations = 3.0
total cpu time spent up to now is 43.27 secs
total energy = -37.90736428 Ry
Harris-Foulkes estimate = -37.90736479 Ry
estimated scf accuracy < 0.00000144 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 6.54E-09, avg # of iterations = 3.0
total cpu time spent up to now is 43.35 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-13.0650 -10.3480 -10.0219 -8.3134 -7.3816 -6.4700 -5.5237 -5.1788
-4.8841 -4.7262 -3.1213
! total energy = -37.90736452 Ry
Harris-Foulkes estimate = -37.90736451 Ry
estimated scf accuracy < 1.0E-08 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00282646 -0.00039942 -0.00000012
atom 2 type 1 force = 0.00160835 0.00009061 -0.00000016
atom 3 type 1 force = -0.00018375 0.00008327 0.00379427
atom 4 type 1 force = -0.00037506 0.00003420 0.00344742
atom 5 type 1 force = -0.00018218 0.00008491 -0.00379097
atom 6 type 1 force = -0.00037526 0.00003445 -0.00344646
atom 7 type 2 force = 0.00451519 0.13239759 -0.00000015
atom 8 type 2 force = -0.00131449 0.06000907 -0.00000000
atom 9 type 2 force = -0.04079030 -0.13163345 -0.00000385
atom 10 type 2 force = 0.03992397 -0.06070124 0.00000004
Total force = 0.213274 Total SCF correction = 0.000042
Constrained forces (Ry/au):
atom 1 type 1 force = -0.00282646 -0.00039942 -0.00000012
atom 2 type 1 force = 0.00160835 0.00009061 -0.00000016
atom 3 type 1 force = -0.00018375 0.00008327 0.00379427
atom 4 type 1 force = -0.00037506 0.00003420 0.00344742
atom 5 type 1 force = -0.00018218 0.00008491 -0.00379097
atom 6 type 1 force = -0.00037526 0.00003445 -0.00344646
atom 7 type 2 force = 0.00077328 -0.00003277 -0.00000046
atom 8 type 2 force = 0.00061286 0.00006673 0.00000028
atom 9 type 2 force = 0.00047317 -0.00002429 -0.00000324
atom 10 type 2 force = 0.00047507 0.00006230 -0.00000055
Total force = 0.008067
Entering Dynamics: iteration = 7
<vel(dt)|acc(dt)> = 0.91174722
ATOMIC_POSITIONS (angstrom)
H -2.133449578 2.215745717 -0.000003696
H 2.116327591 2.280568537 -0.000000061
H -1.779548013 -1.699531274 1.216817655
H 1.786807538 -1.730943660 1.223746722
H -1.779516891 -1.699516904 -1.216858211
H 1.786827464 -1.730957500 -1.223706938
Si -1.086484355 1.089137090 -0.000001785
Si 1.082136982 1.143108551 0.000002355
Si -1.145241164 -1.008736216 -0.000008227
Si 1.152140427 -1.058918339 0.000012187
MEAN-FORCE ESTIMATE -0.060743 -0.028369 -0.019008
Check: negative starting charge= -0.006112
second order charge density extrapolation
Check: negative starting charge= -0.006150
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 43.52 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.19E-08, avg # of iterations = 3.0
total cpu time spent up to now is 43.74 secs
total energy = -37.90746653 Ry
Harris-Foulkes estimate = -37.90746930 Ry
estimated scf accuracy < 0.00000532 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 2.42E-08, avg # of iterations = 3.0
total cpu time spent up to now is 43.84 secs
total energy = -37.90746786 Ry
Harris-Foulkes estimate = -37.90746855 Ry
estimated scf accuracy < 0.00000185 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 8.42E-09, avg # of iterations = 3.0
total cpu time spent up to now is 43.93 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-13.0613 -10.3394 -10.0111 -8.2981 -7.3727 -6.4629 -5.5148 -5.1743
-4.8848 -4.7240 -3.1199
! total energy = -37.90746817 Ry
Harris-Foulkes estimate = -37.90746817 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00134281 -0.00186329 -0.00000016
atom 2 type 1 force = 0.00088467 -0.00071753 0.00000074
atom 3 type 1 force = 0.00083567 0.00114195 0.00153188
atom 4 type 1 force = -0.00110100 0.00084490 0.00159776
atom 5 type 1 force = 0.00083481 0.00114114 -0.00153247
atom 6 type 1 force = -0.00110084 0.00084518 -0.00159655
atom 7 type 2 force = 0.00371229 0.13377739 0.00000048
atom 8 type 2 force = -0.00132051 0.06076868 -0.00000058
atom 9 type 2 force = -0.04275628 -0.13365278 -0.00000048
atom 10 type 2 force = 0.04135400 -0.06228566 -0.00000063
Total force = 0.216587 Total SCF correction = 0.000089
Constrained forces (Ry/au):
atom 1 type 1 force = -0.00134281 -0.00186329 -0.00000016
atom 2 type 1 force = 0.00088467 -0.00071753 0.00000074
atom 3 type 1 force = 0.00083567 0.00114195 0.00153188
atom 4 type 1 force = -0.00110100 0.00084490 0.00159776
atom 5 type 1 force = 0.00083481 0.00114114 -0.00153247
atom 6 type 1 force = -0.00110084 0.00084518 -0.00159655
atom 7 type 2 force = -0.00004467 -0.00036237 0.00000007
atom 8 type 2 force = 0.00062165 -0.00032371 -0.00000030
atom 9 type 2 force = 0.00020591 -0.00036938 0.00000028
atom 10 type 2 force = 0.00020662 -0.00033690 -0.00000125
Total force = 0.005018
Damped Dynamics: convergence achieved in 8 steps
End of damped dynamics calculation
Final energy = -37.9074681657 Ry
CELL_PARAMETERS (alat)
1.000000000 0.000000000 0.000000000
0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 1.000000000
ATOMIC_POSITIONS (angstrom)
H -2.133449578 2.215745717 -0.000003696
H 2.116327591 2.280568537 -0.000000061
H -1.779548013 -1.699531274 1.216817655
H 1.786807538 -1.730943660 1.223746722
H -1.779516891 -1.699516904 -1.216858211
H 1.786827464 -1.730957500 -1.223706938
Si -1.086484355 1.089137090 -0.000001785
Si 1.082136982 1.143108551 0.000002355
Si -1.145241164 -1.008736216 -0.000008227
Si 1.152140427 -1.058918339 0.000012187
MEAN-FORCE ESTIMATE -0.061449 -0.028613 -0.019075
adiabatic switch of the system to the new coarse-grained positions
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 44.02 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.34E-09, avg # of iterations = 5.0
total cpu time spent up to now is 44.27 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-13.0612 -10.3394 -10.0112 -8.2982 -7.3726 -6.4630 -5.5151 -5.1742
-4.8848 -4.7240 -3.1199
! total energy = -37.90746817 Ry
Harris-Foulkes estimate = -37.90746818 Ry
estimated scf accuracy < 0.00000001 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00135045 -0.00186532 0.00000088
atom 2 type 1 force = 0.00088186 -0.00071398 0.00000023
atom 3 type 1 force = 0.00083505 0.00114893 0.00151794
atom 4 type 1 force = -0.00109810 0.00083824 0.00159886
atom 5 type 1 force = 0.00083356 0.00114771 -0.00151982
atom 6 type 1 force = -0.00109895 0.00083755 -0.00159919
atom 7 type 2 force = 0.00372441 0.13378541 0.00000186
atom 8 type 2 force = -0.00131884 0.06077990 0.00000039
atom 9 type 2 force = -0.04276988 -0.13366840 -0.00000117
atom 10 type 2 force = 0.04136133 -0.06229003 0.00000002
Total force = 0.216610 Total SCF correction = 0.000128
Molecular Dynamics Calculation
mass H = 1.00
mass Si = 1.00
Time step = 15.00 a.u., 0.7257 femto-seconds
Entering Dynamics: iteration = 1
time = 0.0007 pico-seconds
Constrained forces (Ry/au):
atom 1 type 1 force = -0.00135045 -0.00186532 0.00000088
atom 2 type 1 force = 0.00088186 -0.00071398 0.00000023
atom 3 type 1 force = 0.00083505 0.00114893 0.00151794
atom 4 type 1 force = -0.00109810 0.00083824 0.00159886
atom 5 type 1 force = 0.00083356 0.00114771 -0.00151982
atom 6 type 1 force = -0.00109895 0.00083755 -0.00159919
atom 7 type 2 force = -0.00002400 -0.00004910 0.00000145
atom 8 type 2 force = 0.00063630 -0.00072094 0.00000067
atom 9 type 2 force = -0.00023300 -0.00068115 -0.00000041
atom 10 type 2 force = 0.00061772 0.00005806 -0.00000060
Total force = 0.005099
ATOMIC_POSITIONS (angstrom)
H -2.133625991 2.215502045 -0.000003581
H 2.116442791 2.280475267 -0.000000032
H -1.779438928 -1.699381186 1.217015948
H 1.786664089 -1.730834158 1.223955586
H -1.779408000 -1.699366975 -1.217056750
H 1.786683906 -1.730848089 -1.223915845
Si -1.086227373 1.098417961 -0.000001567
Si 1.082592981 1.131285142 0.000002495
Si -1.158022239 -1.017839649 -0.000008420
Si 1.164338766 -1.047454356 0.000012167
kinetic energy (Ekin) = 0.00000000 Ry
temperature = 0.00000000 K
Ekin + Etot (const) = -37.90746817 Ry
MEAN-FORCE ESTIMATE -1.334333 -1.232941 -0.099945
Check: negative starting charge= -0.006150
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge= -0.006142
negative rho (up, down): 0.535E-06 0.000E+00
total cpu time spent up to now is 44.41 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
negative rho (up, down): 0.445E-07 0.000E+00
total cpu time spent up to now is 44.55 secs
total energy = -37.91041521 Ry
Harris-Foulkes estimate = -37.91047489 Ry
estimated scf accuracy < 0.00017397 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 7.91E-07, avg # of iterations = 3.0
total cpu time spent up to now is 44.66 secs
total energy = -37.91043652 Ry
Harris-Foulkes estimate = -37.91044156 Ry
estimated scf accuracy < 0.00003219 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.46E-07, avg # of iterations = 3.0
total cpu time spent up to now is 44.75 secs
total energy = -37.91043937 Ry
Harris-Foulkes estimate = -37.91043970 Ry
estimated scf accuracy < 0.00000871 Ry
iteration # 4 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 3.96E-08, avg # of iterations = 2.0
total cpu time spent up to now is 44.84 secs
total energy = -37.91044005 Ry
Harris-Foulkes estimate = -37.91044001 Ry
estimated scf accuracy < 0.00000067 Ry
iteration # 5 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 3.05E-09, avg # of iterations = 2.0
total cpu time spent up to now is 44.92 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-13.0305 -10.3610 -9.9943 -8.3052 -7.3607 -6.4714 -5.5478 -5.1711
-4.9099 -4.6734 -3.1205
! total energy = -37.91044010 Ry
Harris-Foulkes estimate = -37.91044012 Ry
estimated scf accuracy < 0.00000008 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00311029 0.00140787 -0.00000010
atom 2 type 1 force = -0.00155746 -0.00412071 0.00000006
atom 3 type 1 force = -0.00131895 -0.00111078 0.00462805
atom 4 type 1 force = -0.00039574 0.00127127 0.00156038
atom 5 type 1 force = -0.00131884 -0.00111075 -0.00462793
atom 6 type 1 force = -0.00039590 0.00127170 -0.00155962
atom 7 type 2 force = 0.00544165 0.11546509 0.00000046
atom 8 type 2 force = 0.00049091 0.07801854 -0.00000030
atom 9 type 2 force = -0.02861529 -0.11486433 -0.00000072
atom 10 type 2 force = 0.03077991 -0.07622790 -0.00000027
Total force = 0.200768 Total SCF correction = 0.000138
Entering Dynamics: iteration = 2
time = 0.0015 pico-seconds
Constrained forces (Ry/au):
atom 1 type 1 force = -0.00311029 0.00140787 -0.00000010
atom 2 type 1 force = -0.00155746 -0.00412071 0.00000006
atom 3 type 1 force = -0.00131895 -0.00111078 0.00462805
atom 4 type 1 force = -0.00039574 0.00127127 0.00156038
atom 5 type 1 force = -0.00131884 -0.00111075 -0.00462793
atom 6 type 1 force = -0.00039590 0.00127170 -0.00155962
atom 7 type 2 force = 0.00152895 0.00013257 0.00000008
atom 8 type 2 force = 0.00337705 0.00109513 0.00000005
atom 9 type 2 force = 0.00159308 0.00013286 -0.00000011
atom 10 type 2 force = 0.00159810 0.00103083 -0.00000085
Total force = 0.010459
ATOMIC_POSITIONS (angstrom)
H -2.134208710 2.215442287 -0.000003479
H 2.116354535 2.279843696 0.000000005
H -1.779502142 -1.699376202 1.217818817
H 1.786468944 -1.730558587 1.224368288
H -1.779471393 -1.699362147 -1.217859850
H 1.786488629 -1.730572551 -1.224328490
Si -1.085771847 1.107681153 -0.000001338
Si 1.083491392 1.119571299 0.000002641
Si -1.170501199 -1.026891912 -0.000008627
Si 1.176651794 -1.035821035 0.000012036
kinetic energy (Ekin) = 0.00543695 Ry
temperature = 71.53545863 K
Ekin + Etot (const) = -37.90500315 Ry
MEAN-FORCE ESTIMATE -0.908788 -0.834790 -0.071013
Check: negative starting charge= -0.006142
first order charge density extrapolation
Check: negative starting charge= -0.006136
negative rho (up, down): 0.237E-07 0.000E+00
first order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 45.07 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.13E-09, avg # of iterations = 4.0
total cpu time spent up to now is 45.31 secs
total energy = -37.91151854 Ry
Harris-Foulkes estimate = -37.91151951 Ry
estimated scf accuracy < 0.00000225 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.02E-08, avg # of iterations = 3.0
total cpu time spent up to now is 45.41 secs
total energy = -37.91151904 Ry
Harris-Foulkes estimate = -37.91151928 Ry
estimated scf accuracy < 0.00000079 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 3.60E-09, avg # of iterations = 3.0
total cpu time spent up to now is 45.50 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-13.0023 -10.3839 -9.9788 -8.3115 -7.3471 -6.4810 -5.5794 -5.1839
-4.9202 -4.6195 -3.1205
! total energy = -37.91151918 Ry
Harris-Foulkes estimate = -37.91151916 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00476199 0.00451131 -0.00000003
atom 2 type 1 force = -0.00359506 -0.00711765 0.00000016
atom 3 type 1 force = -0.00333444 -0.00325883 0.00751380
atom 4 type 1 force = 0.00024810 0.00176045 0.00140909
atom 5 type 1 force = -0.00333416 -0.00325869 -0.00751365
atom 6 type 1 force = 0.00024783 0.00176097 -0.00140855
atom 7 type 2 force = 0.00715291 0.09814862 0.00000026
atom 8 type 2 force = 0.00145547 0.09584448 -0.00000008
atom 9 type 2 force = -0.01540079 -0.09692758 -0.00000090
atom 10 type 2 force = 0.02132213 -0.09146308 -0.00000010
Total force = 0.193902 Total SCF correction = 0.000096
Entering Dynamics: iteration = 3
time = 0.0022 pico-seconds
Constrained forces (Ry/au):
atom 1 type 1 force = -0.00476199 0.00451131 -0.00000003
atom 2 type 1 force = -0.00359506 -0.00711765 0.00000016
atom 3 type 1 force = -0.00333444 -0.00325883 0.00751380
atom 4 type 1 force = 0.00024810 0.00176045 0.00140909
atom 5 type 1 force = -0.00333416 -0.00325869 -0.00751365
atom 6 type 1 force = 0.00024783 0.00176097 -0.00140855
atom 7 type 2 force = 0.00327980 0.00057392 -0.00000008
atom 8 type 2 force = 0.00549979 0.00227366 0.00000033
atom 9 type 2 force = 0.00287524 0.00059234 -0.00000044
atom 10 type 2 force = 0.00287489 0.00216254 -0.00000063
Total force = 0.018476
ATOMIC_POSITIONS (angstrom)
H -2.135413504 2.215971856 -0.000003381
H 2.115796644 2.278282323 0.000000063
H -1.780000943 -1.699796930 1.219603239
H 1.786306208 -1.730053042 1.224965063
H -1.779970339 -1.699783011 -1.219644483
H 1.786325727 -1.730066972 -1.224925139
Si -1.084889175 1.116986463 -0.000001119
Si 1.085109637 1.108122574 0.000002830
Si -1.182512054 -1.035834290 -0.000008891
Si 1.189247802 -1.023872969 0.000011820
kinetic energy (Ekin) = 0.00545372 Ry
temperature = 71.75611857 K
Ekin + Etot (const) = -37.90606546 Ry
MEAN-FORCE ESTIMATE -0.693798 -0.637800 -0.055060
Check: negative starting charge= -0.006136
second order charge density extrapolation
Check: negative starting charge= -0.006134
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 45.66 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.49E-08, avg # of iterations = 3.0
total cpu time spent up to now is 45.88 secs
total energy = -37.91084093 Ry
Harris-Foulkes estimate = -37.91084305 Ry
estimated scf accuracy < 0.00000417 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.90E-08, avg # of iterations = 3.0
total cpu time spent up to now is 45.98 secs
total energy = -37.91084198 Ry
Harris-Foulkes estimate = -37.91084258 Ry
estimated scf accuracy < 0.00000169 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 7.69E-09, avg # of iterations = 3.0
total cpu time spent up to now is 46.07 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.9771 -10.4075 -9.9645 -8.3172 -7.3325 -6.4909 -5.6088 -5.2118
-4.9160 -4.5644 -3.1204
! total energy = -37.91084224 Ry
Harris-Foulkes estimate = -37.91084224 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00608103 0.00721476 -0.00000019
atom 2 type 1 force = -0.00502174 -0.00948053 0.00000019
atom 3 type 1 force = -0.00503820 -0.00512471 0.00993617
atom 4 type 1 force = 0.00082722 0.00231146 0.00114375
atom 5 type 1 force = -0.00503841 -0.00512432 -0.00993620
atom 6 type 1 force = 0.00082710 0.00231237 -0.00114344
atom 7 type 2 force = 0.00865381 0.08206398 -0.00000064
atom 8 type 2 force = 0.00133955 0.11416091 -0.00000025
atom 9 type 2 force = -0.00346232 -0.08021483 0.00000002
atom 10 type 2 force = 0.01299401 -0.10811910 0.00000059
Total force = 0.196643 Total SCF correction = 0.000088
Entering Dynamics: iteration = 4
time = 0.0029 pico-seconds
Constrained forces (Ry/au):
atom 1 type 1 force = -0.00608103 0.00721476 -0.00000019
atom 2 type 1 force = -0.00502174 -0.00948053 0.00000019
atom 3 type 1 force = -0.00503820 -0.00512471 0.00993617
atom 4 type 1 force = 0.00082722 0.00231146 0.00114375
atom 5 type 1 force = -0.00503841 -0.00512432 -0.00993620
atom 6 type 1 force = 0.00082710 0.00231237 -0.00114344
atom 7 type 2 force = 0.00497369 0.00090839 -0.00000093
atom 8 type 2 force = 0.00676530 0.00308084 0.00000022
atom 9 type 2 force = 0.00390116 0.00095933 0.00000034
atom 10 type 2 force = 0.00388490 0.00294240 0.00000009
Total force = 0.025303
ATOMIC_POSITIONS (angstrom)
H -2.137412681 2.217443912 -0.000003308
H 2.114582748 2.275482478 0.000000146
H -1.781157901 -1.700887116 1.222685655
H 1.786251535 -1.729245544 1.225711249
H -1.781127469 -1.700873281 -1.222727113
H 1.786270871 -1.729259320 -1.225671159
Si -1.083358197 1.126379040 -0.000001023
Si 1.087613163 1.097045441 0.000003047
Si -1.193921705 -1.044619492 -0.000009110
Si 1.202259638 -1.011510117 0.000011617
kinetic energy (Ekin) = 0.00558821 Ry
temperature = 73.52558598 K
Ekin + Etot (const) = -37.90525403 Ry
MEAN-FORCE ESTIMATE -0.563162 -0.521361 -0.044416
Check: negative starting charge= -0.006134
second order charge density extrapolation
Check: negative starting charge= -0.006137
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 46.23 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.32E-09, avg # of iterations = 4.0
total cpu time spent up to now is 46.48 secs
total energy = -37.90857114 Ry
Harris-Foulkes estimate = -37.90857145 Ry
estimated scf accuracy < 0.00000069 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 3.13E-09, avg # of iterations = 3.0
total cpu time spent up to now is 46.58 secs
total energy = -37.90857121 Ry
Harris-Foulkes estimate = -37.90857125 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 5.16E-10, avg # of iterations = 3.0
total cpu time spent up to now is 46.67 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.9542 -10.4302 -9.9495 -8.3213 -7.3169 -6.4990 -5.6343 -5.2496
-4.9012 -4.5082 -3.1197
! total energy = -37.90857122 Ry
Harris-Foulkes estimate = -37.90857123 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00683182 0.00930437 0.00000009
atom 2 type 1 force = -0.00573101 -0.01103531 0.00000012
atom 3 type 1 force = -0.00631330 -0.00654587 0.01153697
atom 4 type 1 force = 0.00136613 0.00289815 0.00079670
atom 5 type 1 force = -0.00631285 -0.00654546 -0.01153667
atom 6 type 1 force = 0.00136632 0.00289825 -0.00079647
atom 7 type 2 force = 0.00968159 0.06733777 0.00000027
atom 8 type 2 force = 0.00011491 0.13285638 -0.00000073
atom 9 type 2 force = 0.00695536 -0.06499689 -0.00000064
atom 10 type 2 force = 0.00570467 -0.12617139 0.00000037
Total force = 0.207954 Total SCF correction = 0.000103
Entering Dynamics: iteration = 5
time = 0.0036 pico-seconds
Constrained forces (Ry/au):
atom 1 type 1 force = -0.00683182 0.00930437 0.00000009
atom 2 type 1 force = -0.00573101 -0.01103531 0.00000012
atom 3 type 1 force = -0.00631330 -0.00654587 0.01153697
atom 4 type 1 force = 0.00136613 0.00289815 0.00079670
atom 5 type 1 force = -0.00631285 -0.00654546 -0.01153667
atom 6 type 1 force = 0.00136632 0.00289825 -0.00079647
atom 7 type 2 force = 0.00630742 0.00108355 0.00000002
atom 8 type 2 force = 0.00715077 0.00345415 -0.00000021
atom 9 type 2 force = 0.00451703 0.00117702 -0.00000045
atom 10 type 2 force = 0.00448131 0.00331115 -0.00000011
Total force = 0.029969
ATOMIC_POSITIONS (angstrom)
H -2.140304321 2.220131429 -0.000003223
H 2.112620192 2.271241055 0.000000246
H -1.783139585 -1.702832410 1.227275182
H 1.786375323 -1.728059451 1.226561511
H -1.783109266 -1.702818605 -1.227316815
H 1.786394502 -1.728073061 -1.226521224
Si -1.081004810 1.135882728 -0.000000924
Si 1.091052425 1.086389965 0.000003237
Si -1.204650184 -1.053219264 -0.000009386
Si 1.215765728 -0.998686385 0.000011397
kinetic energy (Ekin) = 0.00593008 Ry
temperature = 78.02371220 K
Ekin + Etot (const) = -37.90264114 Ry
MEAN-FORCE ESTIMATE -0.474830 -0.445267 -0.036529
calculation of the mean force
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 46.76 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 6.0
total cpu time spent up to now is 46.94 secs
total energy = -37.90192630 Ry
Harris-Foulkes estimate = -37.90828581 Ry
estimated scf accuracy < 0.01195436 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 5.43E-05, avg # of iterations = 3.0
total cpu time spent up to now is 47.05 secs
total energy = -37.90433705 Ry
Harris-Foulkes estimate = -37.90535008 Ry
estimated scf accuracy < 0.00251639 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.14E-05, avg # of iterations = 3.0
total cpu time spent up to now is 47.14 secs
total energy = -37.90481818 Ry
Harris-Foulkes estimate = -37.90486402 Ry
estimated scf accuracy < 0.00013308 Ry
iteration # 4 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 6.05E-07, avg # of iterations = 3.0
total cpu time spent up to now is 47.24 secs
total energy = -37.90483904 Ry
Harris-Foulkes estimate = -37.90483974 Ry
estimated scf accuracy < 0.00001079 Ry
iteration # 5 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 4.90E-08, avg # of iterations = 3.0
total cpu time spent up to now is 47.35 secs
total energy = -37.90484106 Ry
Harris-Foulkes estimate = -37.90484137 Ry
estimated scf accuracy < 0.00000245 Ry
iteration # 6 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.11E-08, avg # of iterations = 2.0
total cpu time spent up to now is 47.45 secs
total energy = -37.90484134 Ry
Harris-Foulkes estimate = -37.90484130 Ry
estimated scf accuracy < 0.00000043 Ry
iteration # 7 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.94E-09, avg # of iterations = 3.0
total cpu time spent up to now is 47.53 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.9344 -10.4512 -9.9340 -8.3240 -7.3015 -6.5048 -5.6563 -5.2931
-4.8807 -4.4521 -3.1192
! total energy = -37.90484136 Ry
Harris-Foulkes estimate = -37.90484138 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00683748 0.01058792 -0.00000006
atom 2 type 1 force = -0.00568773 -0.01171856 0.00000012
atom 3 type 1 force = -0.00704306 -0.00739141 0.01209755
atom 4 type 1 force = 0.00185730 0.00351703 0.00035740
atom 5 type 1 force = -0.00704256 -0.00739097 -0.01209718
atom 6 type 1 force = 0.00185760 0.00351700 -0.00035761
atom 7 type 2 force = 0.00997947 0.05410314 0.00000024
atom 8 type 2 force = -0.00224829 0.15197052 -0.00000068
atom 9 type 2 force = 0.01570438 -0.05145467 -0.00000048
atom 10 type 2 force = -0.00053963 -0.14574001 0.00000069
Total force = 0.226104 Total SCF correction = 0.000118
Constrained forces (Ry/au):
atom 1 type 1 force = -0.00683748 0.01058792 -0.00000006
atom 2 type 1 force = -0.00568773 -0.01171856 0.00000012
atom 3 type 1 force = -0.00704306 -0.00739141 0.01209755
atom 4 type 1 force = 0.00185730 0.00351703 0.00035740
atom 5 type 1 force = -0.00704256 -0.00739097 -0.01209718
atom 6 type 1 force = 0.00185760 0.00351700 -0.00035761
atom 7 type 2 force = 0.00698575 0.00110027 0.00000003
atom 8 type 2 force = 0.00664200 0.00333415 -0.00000009
atom 9 type 2 force = 0.00465641 0.00123184 -0.00000039
atom 10 type 2 force = 0.00461178 0.00321272 0.00000023
Total force = 0.031963
Damped Dynamics Calculation
Entering Dynamics: iteration = 1
ATOMIC_POSITIONS (angstrom)
H -2.141197524 2.221514562 -0.000003230
H 2.111877186 2.269710222 0.000000261
H -1.784059643 -1.703797973 1.228855523
H 1.786617948 -1.727600010 1.226608199
H -1.784029258 -1.703784111 -1.228897108
H 1.786637167 -1.727613623 -1.226567940
Si -1.080092240 1.136026460 -0.000000919
Si 1.091920090 1.086825516 0.000003225
Si -1.204041903 -1.053058345 -0.000009437
Si 1.216368179 -0.998266697 0.000011427
MEAN-FORCE ESTIMATE -0.013272 -0.037226 0.003511
Check: negative starting charge= -0.006147
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge= -0.006152
negative rho (up, down): 0.329E-06 0.000E+00
total cpu time spent up to now is 47.67 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
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 = 1.04E-08, avg # of iterations = 4.0
negative rho (up, down): 0.102E-07 0.000E+00
total cpu time spent up to now is 47.85 secs
total energy = -37.90508151 Ry
Harris-Foulkes estimate = -37.90508205 Ry
estimated scf accuracy < 0.00000341 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.55E-08, avg # of iterations = 3.0
total cpu time spent up to now is 47.95 secs
total energy = -37.90508192 Ry
Harris-Foulkes estimate = -37.90508194 Ry
estimated scf accuracy < 0.00000085 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 3.84E-09, avg # of iterations = 3.0
total cpu time spent up to now is 48.04 secs
total energy = -37.90508209 Ry
Harris-Foulkes estimate = -37.90508203 Ry
estimated scf accuracy < 0.00000023 Ry
iteration # 4 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.04E-09, avg # of iterations = 2.0
total cpu time spent up to now is 48.12 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.9341 -10.4488 -9.9318 -8.3228 -7.3021 -6.5006 -5.6533 -5.2929
-4.8814 -4.4523 -3.1196
! total energy = -37.90508212 Ry
Harris-Foulkes estimate = -37.90508211 Ry
estimated scf accuracy < 0.00000001 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00599256 0.00973645 -0.00000005
atom 2 type 1 force = -0.00493659 -0.01082691 0.00000011
atom 3 type 1 force = -0.00650333 -0.00677933 0.01097059
atom 4 type 1 force = 0.00188942 0.00347686 0.00039277
atom 5 type 1 force = -0.00650293 -0.00677898 -0.01097039
atom 6 type 1 force = 0.00188970 0.00347690 -0.00039294
atom 7 type 2 force = 0.00906692 0.05490948 0.00000023
atom 8 type 2 force = -0.00292877 0.15110306 -0.00000066
atom 9 type 2 force = 0.01465506 -0.05260252 -0.00000037
atom 10 type 2 force = -0.00063691 -0.14571503 0.00000069
Total force = 0.225553 Total SCF correction = 0.000066
Constrained forces (Ry/au):
atom 1 type 1 force = -0.00599256 0.00973645 -0.00000005
atom 2 type 1 force = -0.00493659 -0.01082691 0.00000011
atom 3 type 1 force = -0.00650333 -0.00677933 0.01097059
atom 4 type 1 force = 0.00188942 0.00347686 0.00039277
atom 5 type 1 force = -0.00650293 -0.00677898 -0.01097039
atom 6 type 1 force = 0.00188970 0.00347690 -0.00039294
atom 7 type 2 force = 0.00601146 0.00094665 0.00000002
atom 8 type 2 force = 0.00591656 0.00290207 -0.00000008
atom 9 type 2 force = 0.00413384 0.00105297 -0.00000028
atom 10 type 2 force = 0.00409444 0.00279331 0.00000023
Total force = 0.029058
Entering Dynamics: iteration = 2
<vel(dt)|acc(dt)> = 0.99443099
ATOMIC_POSITIONS (angstrom)
H -2.143901320 2.226611388 -0.000003246
H 2.109724233 2.263968085 0.000000323
H -1.787503139 -1.707320863 1.234372159
H 1.787873461 -1.725423682 1.226907935
H -1.787472639 -1.707306903 -1.234413842
H 1.787892818 -1.725437176 -1.226867725
Si -1.077550987 1.136426385 -0.000000918
Si 1.094736434 1.088103969 0.000003200
Si -1.202095366 -1.052624308 -0.000009457
Si 1.218296507 -0.997040895 0.000011573
MEAN-FORCE ESTIMATE -0.017856 -0.049561 0.004604
Check: negative starting charge= -0.006152
first order charge density extrapolation
Check: negative starting charge= -0.006171
negative rho (up, down): 0.125E-04 0.000E+00
first order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 48.28 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
negative rho (up, down): 0.260E-05 0.000E+00
total cpu time spent up to now is 48.40 secs
total energy = -37.90575437 Ry
Harris-Foulkes estimate = -37.90575951 Ry
estimated scf accuracy < 0.00002455 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.12E-07, avg # of iterations = 3.0
negative rho (up, down): 0.341E-06 0.000E+00
total cpu time spent up to now is 48.50 secs
total energy = -37.90575822 Ry
Harris-Foulkes estimate = -37.90575803 Ry
estimated scf accuracy < 0.00000475 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 2.16E-08, avg # of iterations = 3.0
total cpu time spent up to now is 48.60 secs
total energy = -37.90575930 Ry
Harris-Foulkes estimate = -37.90575874 Ry
estimated scf accuracy < 0.00000122 Ry
iteration # 4 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 5.52E-09, avg # of iterations = 2.0
total cpu time spent up to now is 48.67 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.9326 -10.4406 -9.9241 -8.3191 -7.3038 -6.4867 -5.6432 -5.2915
-4.8832 -4.4538 -3.1202
! total energy = -37.90575949 Ry
Harris-Foulkes estimate = -37.90575940 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00331947 0.00699041 -0.00000006
atom 2 type 1 force = -0.00238183 -0.00777879 0.00000025
atom 3 type 1 force = -0.00464087 -0.00469670 0.00715632
atom 4 type 1 force = 0.00198946 0.00328464 0.00050344
atom 5 type 1 force = -0.00464068 -0.00469644 -0.00715615
atom 6 type 1 force = 0.00198943 0.00328440 -0.00050398
atom 7 type 2 force = 0.00643527 0.05753900 0.00000044
atom 8 type 2 force = -0.00552570 0.14804925 -0.00000012
atom 9 type 2 force = 0.01103812 -0.05651358 -0.00000031
atom 10 type 2 force = -0.00094373 -0.14546219 0.00000017
Total force = 0.223881 Total SCF correction = 0.000128
Constrained forces (Ry/au):
atom 1 type 1 force = -0.00331947 0.00699041 -0.00000006
atom 2 type 1 force = -0.00238183 -0.00777879 0.00000025
atom 3 type 1 force = -0.00464087 -0.00469670 0.00715632
atom 4 type 1 force = 0.00198946 0.00328464 0.00050344
atom 5 type 1 force = -0.00464068 -0.00469644 -0.00715615
atom 6 type 1 force = 0.00198943 0.00328440 -0.00050398
atom 7 type 2 force = 0.00318164 0.00035162 0.00000022
atom 8 type 2 force = 0.00316104 0.00145568 0.00000047
atom 9 type 2 force = 0.00234220 0.00039938 -0.00000019
atom 10 type 2 force = 0.00231908 0.00140579 -0.00000032
Total force = 0.019520
Entering Dynamics: iteration = 3
<vel(dt)|acc(dt)> = 0.99118203
ATOMIC_POSITIONS (angstrom)
H -2.147226384 2.234824713 -0.000003305
H 2.107490775 2.254722909 0.000000612
H -1.793012626 -1.712809314 1.242488484
H 1.790563548 -1.721090606 1.227624096
H -1.792982030 -1.712795178 -1.242530256
H 1.790582877 -1.721104225 -1.227584447
Si -1.074626551 1.136717602 -0.000000682
Si 1.098095918 1.089498052 0.000003749
Si -1.199626744 -1.052307447 -0.000009509
Si 1.220741220 -0.995700505 0.000011260
MEAN-FORCE ESTIMATE -0.020552 -0.055527 0.004947
Check: negative starting charge= -0.006171
second order charge density extrapolation
Check: negative starting charge= -0.006194
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 48.84 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.20E-08, avg # of iterations = 3.0
total cpu time spent up to now is 49.03 secs
total energy = -37.90632143 Ry
Harris-Foulkes estimate = -37.90632451 Ry
estimated scf accuracy < 0.00000588 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 2.67E-08, avg # of iterations = 3.0
total cpu time spent up to now is 49.14 secs
total energy = -37.90632295 Ry
Harris-Foulkes estimate = -37.90632384 Ry
estimated scf accuracy < 0.00000246 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.12E-08, avg # of iterations = 3.0
total cpu time spent up to now is 49.22 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.9303 -10.4290 -9.9130 -8.3123 -7.3046 -6.4681 -5.6285 -5.2865
-4.8856 -4.4571 -3.1203
! total energy = -37.90632334 Ry
Harris-Foulkes estimate = -37.90632334 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00030781 0.00318842 -0.00000008
atom 2 type 1 force = 0.00121282 -0.00340832 -0.00000027
atom 3 type 1 force = -0.00201636 -0.00180212 0.00184748
atom 4 type 1 force = 0.00212652 0.00292982 0.00066003
atom 5 type 1 force = -0.00201785 -0.00180233 -0.00184665
atom 6 type 1 force = 0.00212625 0.00293048 -0.00066094
atom 7 type 2 force = 0.00291704 0.06129067 -0.00000016
atom 8 type 2 force = -0.00926252 0.14362486 -0.00000031
atom 9 type 2 force = 0.00587284 -0.06204376 0.00000144
atom 10 type 2 force = -0.00126654 -0.14490771 -0.00000054
Total force = 0.222339 Total SCF correction = 0.000078
Constrained forces (Ry/au):
atom 1 type 1 force = 0.00030781 0.00318842 -0.00000008
atom 2 type 1 force = 0.00121282 -0.00340832 -0.00000027
atom 3 type 1 force = -0.00201636 -0.00180212 0.00184748
atom 4 type 1 force = 0.00212652 0.00292982 0.00066003
atom 5 type 1 force = -0.00201785 -0.00180233 -0.00184665
atom 6 type 1 force = 0.00212625 0.00293048 -0.00066094
atom 7 type 2 force = -0.00061004 -0.00047602 -0.00000040
atom 8 type 2 force = -0.00078273 -0.00054741 0.00000021
atom 9 type 2 force = -0.00017334 -0.00050096 0.00000161
atom 10 type 2 force = -0.00017309 -0.00051155 -0.00000098
Total force = 0.008601
Entering Dynamics: iteration = 4
<vel(dt)|acc(dt)> = 0.96184641
ATOMIC_POSITIONS (angstrom)
H -2.148993442 2.244634701 -0.000003444
H 2.107664453 2.243905827 0.000000402
H -1.799441227 -1.718927808 1.250415286
H 1.795264755 -1.714191707 1.229005082
H -1.799412639 -1.718913875 -1.250456046
H 1.795283720 -1.714204437 -1.228966989
Si -1.073574787 1.136269041 -0.000001116
Si 1.099295694 1.089674121 0.000004335
Si -1.198219563 -1.052776274 -0.000007286
Si 1.222133038 -0.995513587 0.000009777
MEAN-FORCE ESTIMATE -0.022628 -0.058864 0.004915
Check: negative starting charge= -0.006194
second order charge density extrapolation
Check: negative starting charge= -0.006229
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 49.39 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.07E-09, avg # of iterations = 5.0
total cpu time spent up to now is 49.63 secs
total energy = -37.90647913 Ry
Harris-Foulkes estimate = -37.90647971 Ry
estimated scf accuracy < 0.00000156 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 7.08E-09, avg # of iterations = 3.0
total cpu time spent up to now is 49.73 secs
total energy = -37.90647946 Ry
Harris-Foulkes estimate = -37.90647959 Ry
estimated scf accuracy < 0.00000044 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.98E-09, avg # of iterations = 3.0
total cpu time spent up to now is 49.82 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.9286 -10.4189 -9.9025 -8.3030 -7.3028 -6.4534 -5.6162 -5.2756
-4.8891 -4.4648 -3.1195
! total energy = -37.90647957 Ry
Harris-Foulkes estimate = -37.90647954 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00341142 -0.00041697 0.00000003
atom 2 type 1 force = 0.00395264 0.00024711 0.00000027
atom 3 type 1 force = 0.00043451 0.00090224 -0.00309950
atom 4 type 1 force = 0.00213784 0.00234024 0.00075597
atom 5 type 1 force = 0.00043544 0.00090318 0.00310130
atom 6 type 1 force = 0.00213845 0.00233954 -0.00075651
atom 7 type 2 force = -0.00006371 0.06488929 -0.00000018
atom 8 type 2 force = -0.01204308 0.13999564 -0.00000091
atom 9 type 2 force = 0.00098374 -0.06726816 -0.00000210
atom 10 type 2 force = -0.00138726 -0.14393210 0.00000163
Total force = 0.221966 Total SCF correction = 0.000042
Constrained forces (Ry/au):
atom 1 type 1 force = 0.00341142 -0.00041697 0.00000003
atom 2 type 1 force = 0.00395264 0.00024711 0.00000027
atom 3 type 1 force = 0.00043451 0.00090224 -0.00309950
atom 4 type 1 force = 0.00213784 0.00234024 0.00075597
atom 5 type 1 force = 0.00043544 0.00090318 0.00310130
atom 6 type 1 force = 0.00213845 0.00233954 -0.00075651
atom 7 type 2 force = -0.00382899 -0.00123757 -0.00000036
atom 8 type 2 force = -0.00368305 -0.00191747 -0.00000054
atom 9 type 2 force = -0.00250545 -0.00131293 -0.00000196
atom 10 type 2 force = -0.00249281 -0.00184736 0.00000131
Total force = 0.011001
Entering Dynamics: iteration = 5
<vel(dt)|acc(dt)> = 0.04226000
ATOMIC_POSITIONS (angstrom)
H -2.148292486 2.244709115 -0.000003441
H 2.108517842 2.243784471 0.000000446
H -1.799454305 -1.718836084 1.249883963
H 1.795800206 -1.713575836 1.229189831
H -1.799425591 -1.718821969 -1.249924320
H 1.795819282 -1.713588682 -1.229151888
Si -1.074375232 1.135996649 -0.000001207
Si 1.098519023 1.089262701 0.000004234
Si -1.198731934 -1.053065072 -0.000007617
Si 1.221623196 -0.995909292 0.000010000
MEAN-FORCE ESTIMATE -0.024376 -0.060900 0.004701
Check: negative starting charge= -0.006229
second order charge density extrapolation
Check: negative starting charge= -0.006230
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 49.99 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.77E-09, avg # of iterations = 4.0
total cpu time spent up to now is 50.22 secs
total energy = -37.90652538 Ry
Harris-Foulkes estimate = -37.90652543 Ry
estimated scf accuracy < 0.00000016 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 7.09E-10, avg # of iterations = 3.0
total cpu time spent up to now is 50.31 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.9286 -10.4198 -9.9026 -8.3028 -7.3024 -6.4550 -5.6182 -5.2740
-4.8891 -4.4660 -3.1190
! total energy = -37.90652541 Ry
Harris-Foulkes estimate = -37.90652544 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00308766 -0.00018520 -0.00000003
atom 2 type 1 force = 0.00347883 -0.00022185 -0.00000023
atom 3 type 1 force = 0.00027595 0.00072701 -0.00278615
atom 4 type 1 force = 0.00208397 0.00229685 0.00070813
atom 5 type 1 force = 0.00027594 0.00072704 0.00278718
atom 6 type 1 force = 0.00208403 0.00229692 -0.00070944
atom 7 type 2 force = 0.00031690 0.06470709 0.00000045
atom 8 type 2 force = -0.01161600 0.14046305 0.00000010
atom 9 type 2 force = 0.00128447 -0.06696727 -0.00000135
atom 10 type 2 force = -0.00127176 -0.14384364 0.00000133
Total force = 0.222012 Total SCF correction = 0.000222
Constrained forces (Ry/au):
atom 1 type 1 force = 0.00308766 -0.00018520 -0.00000003
atom 2 type 1 force = 0.00347883 -0.00022185 -0.00000023
atom 3 type 1 force = 0.00027595 0.00072701 -0.00278615
atom 4 type 1 force = 0.00208397 0.00229685 0.00070813
atom 5 type 1 force = 0.00027594 0.00072704 0.00278718
atom 6 type 1 force = 0.00208403 0.00229692 -0.00070944
atom 7 type 2 force = -0.00342633 -0.00118543 0.00000026
atom 8 type 2 force = -0.00322709 -0.00163053 0.00000049
atom 9 type 2 force = -0.00232036 -0.00124826 -0.00000121
atom 10 type 2 force = -0.00231261 -0.00157654 0.00000099
Total force = 0.009985
Entering Dynamics: iteration = 6
<vel(dt)|acc(dt)> = 0.90357539
ATOMIC_POSITIONS (angstrom)
H -2.145125978 2.247227974 -0.000003552
H 2.112607946 2.240368889 -0.000000201
H -1.800915064 -1.719666209 1.248726892
H 1.799601664 -1.708918095 1.230407061
H -1.800887526 -1.719652675 -1.248766144
H 1.799620387 -1.708930143 -1.230371600
Si -1.078102787 1.134439189 -0.000000660
Si 1.095088793 1.087447981 0.000005603
Si -1.201122706 -1.054698396 -0.000007990
Si 1.219235271 -0.997662514 0.000010591
MEAN-FORCE ESTIMATE -0.025608 -0.062367 0.004554
Check: negative starting charge= -0.006230
second order charge density extrapolation
Check: negative starting charge= -0.006244
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 50.48 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 4.82E-08, avg # of iterations = 2.0
total cpu time spent up to now is 50.67 secs
total energy = -37.90671017 Ry
Harris-Foulkes estimate = -37.90671617 Ry
estimated scf accuracy < 0.00001102 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 5.01E-08, avg # of iterations = 3.0
total cpu time spent up to now is 50.78 secs
total energy = -37.90671307 Ry
Harris-Foulkes estimate = -37.90671464 Ry
estimated scf accuracy < 0.00000438 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.99E-08, avg # of iterations = 3.0
total cpu time spent up to now is 50.86 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.9276 -10.4224 -9.9013 -8.3005 -7.3001 -6.4593 -5.6248 -5.2629
-4.8910 -4.4736 -3.1159
! total energy = -37.90671378 Ry
Harris-Foulkes estimate = -37.90671378 Ry
estimated scf accuracy < 0.00000001 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00220370 0.00013039 0.00000004
atom 2 type 1 force = 0.00199805 -0.00141046 0.00000044
atom 3 type 1 force = -0.00007714 0.00035197 -0.00210817
atom 4 type 1 force = 0.00178122 0.00200422 0.00044854
atom 5 type 1 force = -0.00007621 0.00035278 0.00211027
atom 6 type 1 force = 0.00178094 0.00200418 -0.00044838
atom 7 type 2 force = 0.00161177 0.06458976 0.00000024
atom 8 type 2 force = -0.01045764 0.14170276 -0.00000234
atom 9 type 2 force = 0.00189805 -0.06637700 -0.00000060
atom 10 type 2 force = -0.00066273 -0.14334861 -0.00000003
Total force = 0.222164 Total SCF correction = 0.000043
Constrained forces (Ry/au):
atom 1 type 1 force = 0.00220370 0.00013039 0.00000004
atom 2 type 1 force = 0.00199805 -0.00141046 0.00000044
atom 3 type 1 force = -0.00007714 0.00035197 -0.00210817
atom 4 type 1 force = 0.00178122 0.00200422 0.00044854
atom 5 type 1 force = -0.00007621 0.00035278 0.00211027
atom 6 type 1 force = 0.00178094 0.00200418 -0.00044838
atom 7 type 2 force = -0.00207252 -0.00097206 0.00000002
atom 8 type 2 force = -0.00197655 -0.00074194 -0.00000200
atom 9 type 2 force = -0.00177770 -0.00098863 -0.00000044
atom 10 type 2 force = -0.00178379 -0.00073046 -0.00000031
Total force = 0.007235
Entering Dynamics: iteration = 7
<vel(dt)|acc(dt)> = 0.99016405
ATOMIC_POSITIONS (angstrom)
H -2.139283940 2.253456990 -0.000003662
H 2.120016827 2.231406272 -0.000000354
H -1.804756300 -1.722162560 1.247392587
H 1.807698815 -1.698840854 1.232837559
H -1.804729374 -1.722148506 -1.247427539
H 1.807716924 -1.698852027 -1.232805105
Si -1.084740714 1.131311528 -0.000000356
Si 1.088951510 1.084371167 0.000004801
Si -1.205612661 -1.057945351 -0.000008574
Si 1.214738916 -1.000640660 0.000010644
MEAN-FORCE ESTIMATE -0.026511 -0.063490 0.004445
Check: negative starting charge= -0.006244
second order charge density extrapolation
Check: negative starting charge= -0.006276
negative rho (up, down): 0.164E-07 0.000E+00
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 51.03 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.76E-08, avg # of iterations = 1.0
total cpu time spent up to now is 51.23 secs
total energy = -37.90696212 Ry
Harris-Foulkes estimate = -37.90696920 Ry
estimated scf accuracy < 0.00001337 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 6.08E-08, avg # of iterations = 3.0
total cpu time spent up to now is 51.34 secs
total energy = -37.90696549 Ry
Harris-Foulkes estimate = -37.90696698 Ry
estimated scf accuracy < 0.00000407 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.85E-08, avg # of iterations = 3.0
total cpu time spent up to now is 51.42 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.9259 -10.4261 -9.8979 -8.2958 -7.2968 -6.4652 -5.6350 -5.2413
-4.8946 -4.4889 -3.1101
! total energy = -37.90696623 Ry
Harris-Foulkes estimate = -37.90696621 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00105390 0.00014403 -0.00000048
atom 2 type 1 force = -0.00003559 -0.00263617 -0.00000091
atom 3 type 1 force = -0.00042520 -0.00000025 -0.00142814
atom 4 type 1 force = 0.00115099 0.00140451 -0.00009347
atom 5 type 1 force = -0.00042789 -0.00000275 0.00142842
atom 6 type 1 force = 0.00114938 0.00140683 0.00009023
atom 7 type 2 force = 0.00348569 0.06504822 0.00000181
atom 8 type 2 force = -0.00899583 0.14295458 0.00000121
atom 9 type 2 force = 0.00245344 -0.06593290 0.00000494
atom 10 type 2 force = 0.00059110 -0.14238610 -0.00000360
Total force = 0.222276 Total SCF correction = 0.000130
Constrained forces (Ry/au):
atom 1 type 1 force = 0.00105390 0.00014403 -0.00000048
atom 2 type 1 force = -0.00003559 -0.00263617 -0.00000091
atom 3 type 1 force = -0.00042520 -0.00000025 -0.00142814
atom 4 type 1 force = 0.00115099 0.00140451 -0.00009347
atom 5 type 1 force = -0.00042789 -0.00000275 0.00142842
atom 6 type 1 force = 0.00114938 0.00140683 0.00009023
atom 7 type 2 force = -0.00013598 -0.00054826 0.00000156
atom 8 type 2 force = -0.00039471 0.00038507 0.00000161
atom 9 type 2 force = -0.00095736 -0.00050291 0.00000513
atom 10 type 2 force = -0.00097755 0.00034991 -0.00000394
Total force = 0.004692
Entering Dynamics: iteration = 8
<vel(dt)|acc(dt)> = 0.99578739
ATOMIC_POSITIONS (angstrom)
H -2.131755207 2.262462005 -0.000004337
H 2.128917613 2.217112750 -0.000001552
H -1.810690199 -1.726104911 1.245951700
H 1.818943160 -1.684659733 1.235829844
H -1.810667175 -1.726092859 -1.245981560
H 1.818959318 -1.684667706 -1.235804744
Si -1.092586430 1.127144754 0.000001261
Si 1.081418367 1.080946950 0.000006438
Si -1.211434111 -1.062222949 -0.000003950
Si 1.208894667 -1.003962301 0.000006903
MEAN-FORCE ESTIMATE -0.027215 -0.064370 0.004342
Check: negative starting charge= -0.006276
second order charge density extrapolation
Check: negative starting charge= -0.006332
negative rho (up, down): 0.183E-06 0.000E+00
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 51.59 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 9.74E-09, avg # of iterations = 4.0
total cpu time spent up to now is 51.83 secs
total energy = -37.90712372 Ry
Harris-Foulkes estimate = -37.90712625 Ry
estimated scf accuracy < 0.00000569 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 2.59E-08, avg # of iterations = 3.0
total cpu time spent up to now is 51.93 secs
total energy = -37.90712517 Ry
Harris-Foulkes estimate = -37.90712587 Ry
estimated scf accuracy < 0.00000222 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.01E-08, avg # of iterations = 3.0
total cpu time spent up to now is 52.02 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.9242 -10.4303 -9.8936 -8.2901 -7.2942 -6.4695 -5.6447 -5.2142
-4.8991 -4.5090 -3.1033
! total energy = -37.90712564 Ry
Harris-Foulkes estimate = -37.90712553 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00008584 -0.00035987 0.00000050
atom 2 type 1 force = -0.00170452 -0.00302193 0.00000110
atom 3 type 1 force = -0.00068479 -0.00024493 -0.00083791
atom 4 type 1 force = 0.00025708 0.00066273 -0.00085134
atom 5 type 1 force = -0.00068310 -0.00024322 0.00083823
atom 6 type 1 force = 0.00025684 0.00066254 0.00085294
atom 7 type 2 force = 0.00512398 0.06623597 -0.00000032
atom 8 type 2 force = -0.00785191 0.14328438 -0.00000012
atom 9 type 2 force = 0.00283165 -0.06575939 -0.00000358
atom 10 type 2 force = 0.00236894 -0.14121627 0.00000050
Total force = 0.222042 Total SCF correction = 0.000079
Constrained forces (Ry/au):
atom 1 type 1 force = 0.00008584 -0.00035987 0.00000050
atom 2 type 1 force = -0.00170452 -0.00302193 0.00000110
atom 3 type 1 force = -0.00068479 -0.00024493 -0.00083791
atom 4 type 1 force = 0.00025708 0.00066273 -0.00085134
atom 5 type 1 force = -0.00068310 -0.00024322 0.00083823
atom 6 type 1 force = 0.00025684 0.00066254 0.00085294
atom 7 type 2 force = 0.00153503 0.00012169 -0.00000047
atom 8 type 2 force = 0.00083944 0.00113510 -0.00000009
atom 9 type 2 force = 0.00005974 0.00020177 -0.00000345
atom 10 type 2 force = 0.00003845 0.00108612 0.00000050
Total force = 0.004763
Entering Dynamics: iteration = 9
<vel(dt)|acc(dt)> = 0.98064438
ATOMIC_POSITIONS (angstrom)
H -2.124371555 2.271427652 -0.000003635
H 2.135129284 2.197676831 0.000000680
H -1.818299503 -1.731007293 1.244103778
H 1.830662545 -1.669065284 1.237356954
H -1.818274242 -1.730991043 -1.244127062
H 1.830678071 -1.669072880 -1.237333339
Si -1.097731763 1.123437439 0.000000068
Si 1.075261654 1.079165799 0.000006027
Si -1.216667448 -1.065925462 -0.000010530
Si 1.203612958 -1.005689757 0.000007059
MEAN-FORCE ESTIMATE -0.027804 -0.065054 0.004226
Check: negative starting charge= -0.006332
second order charge density extrapolation
Check: negative starting charge= -0.006407
negative rho (up, down): 0.179E-05 0.000E+00
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 52.19 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 4.86E-08, avg # of iterations = 3.0
negative rho (up, down): 0.243E-06 0.000E+00
total cpu time spent up to now is 52.41 secs
total energy = -37.90714566 Ry
Harris-Foulkes estimate = -37.90714824 Ry
estimated scf accuracy < 0.00000762 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 3.46E-08, avg # of iterations = 3.0
negative rho (up, down): 0.171E-07 0.000E+00
total cpu time spent up to now is 52.51 secs
total energy = -37.90714711 Ry
Harris-Foulkes estimate = -37.90714765 Ry
estimated scf accuracy < 0.00000212 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 9.65E-09, avg # of iterations = 3.0
total cpu time spent up to now is 52.60 secs
total energy = -37.90714764 Ry
Harris-Foulkes estimate = -37.90714749 Ry
estimated scf accuracy < 0.00000023 Ry
iteration # 4 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.06E-09, avg # of iterations = 2.0
total cpu time spent up to now is 52.69 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.9251 -10.4344 -9.8925 -8.2915 -7.2986 -6.4686 -5.6489 -5.1919
-4.9029 -4.5299 -3.0995
! total energy = -37.90714771 Ry
Harris-Foulkes estimate = -37.90714767 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00023247 -0.00138842 0.00000037
atom 2 type 1 force = -0.00094656 -0.00064902 0.00000027
atom 3 type 1 force = -0.00058146 -0.00006113 -0.00063971
atom 4 type 1 force = -0.00049633 -0.00021441 -0.00116071
atom 5 type 1 force = -0.00058454 -0.00006430 0.00063312
atom 6 type 1 force = -0.00049602 -0.00021411 0.00116117
atom 7 type 2 force = 0.00520567 0.06803150 -0.00000061
atom 8 type 2 force = -0.00833313 0.14074901 -0.00000080
atom 9 type 2 force = 0.00261575 -0.06628185 0.00000751
atom 10 type 2 force = 0.00384909 -0.13990728 -0.00000059
Total force = 0.220300 Total SCF correction = 0.000081
Constrained forces (Ry/au):
atom 1 type 1 force = -0.00023247 -0.00138842 0.00000037
atom 2 type 1 force = -0.00094656 -0.00064902 0.00000027
atom 3 type 1 force = -0.00058146 -0.00006113 -0.00063971
atom 4 type 1 force = -0.00049633 -0.00021441 -0.00116071
atom 5 type 1 force = -0.00058454 -0.00006430 0.00063312
atom 6 type 1 force = -0.00049602 -0.00021411 0.00116117
atom 7 type 2 force = 0.00155248 0.00078384 -0.00000094
atom 8 type 2 force = 0.00030258 0.00047608 -0.00000073
atom 9 type 2 force = 0.00073711 0.00082814 0.00000779
atom 10 type 2 force = 0.00074519 0.00050333 -0.00000062
Total force = 0.003668
Damped Dynamics: convergence achieved in 10 steps
End of damped dynamics calculation
Final energy = -37.9071477079 Ry
CELL_PARAMETERS (alat)
1.000000000 0.000000000 0.000000000
0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 1.000000000
ATOMIC_POSITIONS (angstrom)
H -2.124371555 2.271427652 -0.000003635
H 2.135129284 2.197676831 0.000000680
H -1.818299503 -1.731007293 1.244103778
H 1.830662545 -1.669065284 1.237356954
H -1.818274242 -1.730991043 -1.244127062
H 1.830678071 -1.669072880 -1.237333339
Si -1.097731763 1.123437439 0.000000068
Si 1.075261654 1.079165799 0.000006027
Si -1.216667448 -1.065925462 -0.000010530
Si 1.203612958 -1.005689757 0.000007059
MEAN-FORCE ESTIMATE -0.028338 -0.065528 0.004093
adiabatic switch of the system to the new coarse-grained positions
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 52.78 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.15E-09, avg # of iterations = 4.0
total cpu time spent up to now is 53.04 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.9251 -10.4345 -9.8925 -8.2914 -7.2986 -6.4687 -5.6490 -5.1918
-4.9030 -4.5300 -3.0995
! total energy = -37.90714768 Ry
Harris-Foulkes estimate = -37.90714773 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00022568 -0.00141101 -0.00000047
atom 2 type 1 force = -0.00094115 -0.00063407 -0.00000004
atom 3 type 1 force = -0.00057541 -0.00005574 -0.00065918
atom 4 type 1 force = -0.00050297 -0.00022331 -0.00117495
atom 5 type 1 force = -0.00057804 -0.00005869 0.00065314
atom 6 type 1 force = -0.00050303 -0.00022320 0.00117320
atom 7 type 2 force = 0.00518680 0.06802244 0.00000150
atom 8 type 2 force = -0.00834147 0.14076009 0.00000097
atom 9 type 2 force = 0.00262762 -0.06624867 0.00000671
atom 10 type 2 force = 0.00385333 -0.13992784 -0.00000088
Total force = 0.220308 Total SCF correction = 0.000208
Molecular Dynamics Calculation
mass H = 1.00
mass Si = 1.00
Time step = 15.00 a.u., 0.7257 femto-seconds
Entering Dynamics: iteration = 1
time = 0.0007 pico-seconds
Constrained forces (Ry/au):
atom 1 type 1 force = -0.00022568 -0.00141101 -0.00000047
atom 2 type 1 force = -0.00094115 -0.00063407 -0.00000004
atom 3 type 1 force = -0.00057541 -0.00005574 -0.00065918
atom 4 type 1 force = -0.00050297 -0.00022331 -0.00117495
atom 5 type 1 force = -0.00057804 -0.00005869 0.00065314
atom 6 type 1 force = -0.00050303 -0.00022320 0.00117320
atom 7 type 2 force = 0.00156322 0.00131976 0.00000118
atom 8 type 2 force = 0.00027519 0.00079657 0.00000103
atom 9 type 2 force = 0.00043409 0.00030923 0.00000699
atom 10 type 2 force = 0.00105377 0.00018046 -0.00000090
Total force = 0.003814
ATOMIC_POSITIONS (angstrom)
H -2.124401036 2.271243327 -0.000003696
H 2.135006339 2.197594000 0.000000674
H -1.818374671 -1.731014575 1.244017667
H 1.830596841 -1.669094456 1.237203467
H -1.818349752 -1.730998710 -1.244041740
H 1.830612359 -1.669102036 -1.237180079
Si -1.096695782 1.138921081 0.000000296
Si 1.074711001 1.088798258 0.000006158
Si -1.225675928 -1.081401216 -0.000009751
Si 1.212570631 -1.014989672 0.000007006
kinetic energy (Ekin) = 0.00000000 Ry
temperature = 0.00000000 K
Ekin + Etot (const) = -37.90714768 Ry
MEAN-FORCE ESTIMATE -0.375565 -1.508633 0.440006
Check: negative starting charge= -0.006407
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge= -0.006367
negative rho (up, down): 0.803E-06 0.000E+00
total cpu time spent up to now is 53.18 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
negative rho (up, down): 0.645E-07 0.000E+00
total cpu time spent up to now is 53.33 secs
total energy = -37.91492970 Ry
Harris-Foulkes estimate = -37.91505456 Ry
estimated scf accuracy < 0.00030505 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.39E-06, avg # of iterations = 2.0
total cpu time spent up to now is 53.43 secs
total energy = -37.91497876 Ry
Harris-Foulkes estimate = -37.91498259 Ry
estimated scf accuracy < 0.00002967 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.35E-07, avg # of iterations = 1.0
total cpu time spent up to now is 53.52 secs
total energy = -37.91498029 Ry
Harris-Foulkes estimate = -37.91498038 Ry
estimated scf accuracy < 0.00000832 Ry
iteration # 4 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 3.78E-08, avg # of iterations = 2.0
total cpu time spent up to now is 53.61 secs
total energy = -37.91498071 Ry
Harris-Foulkes estimate = -37.91498103 Ry
estimated scf accuracy < 0.00000077 Ry
iteration # 5 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 3.48E-09, avg # of iterations = 2.0
total cpu time spent up to now is 53.70 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.8380 -10.4090 -9.9261 -8.3383 -7.2838 -6.4938 -5.7023 -5.1618
-4.8809 -4.5145 -3.0823
! total energy = -37.91498086 Ry
Harris-Foulkes estimate = -37.91498091 Ry
estimated scf accuracy < 0.00000009 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00355063 0.00331093 0.00000008
atom 2 type 1 force = 0.00125267 0.00208696 0.00000022
atom 3 type 1 force = -0.00295601 -0.00260021 0.00289038
atom 4 type 1 force = 0.00144054 -0.00193411 0.00139582
atom 5 type 1 force = -0.00295855 -0.00260298 -0.00289603
atom 6 type 1 force = 0.00144028 -0.00193343 -0.00139506
atom 7 type 2 force = 0.00725041 0.04590748 0.00000004
atom 8 type 2 force = -0.00950520 0.12282345 -0.00000050
atom 9 type 2 force = 0.01308656 -0.04377854 0.00000571
atom 10 type 2 force = -0.00550007 -0.12127954 -0.00000066
Total force = 0.185083 Total SCF correction = 0.000356
Entering Dynamics: iteration = 2
time = 0.0015 pico-seconds
Constrained forces (Ry/au):
atom 1 type 1 force = -0.00355063 0.00331093 0.00000008
atom 2 type 1 force = 0.00125267 0.00208696 0.00000022
atom 3 type 1 force = -0.00295601 -0.00260021 0.00289038
atom 4 type 1 force = 0.00144054 -0.00193411 0.00139582
atom 5 type 1 force = -0.00295855 -0.00260298 -0.00289603
atom 6 type 1 force = 0.00144028 -0.00193343 -0.00139506
atom 7 type 2 force = 0.00462793 0.00076294 -0.00000016
atom 8 type 2 force = -0.00151462 0.00088427 -0.00000045
atom 9 type 2 force = 0.00111063 0.00096838 0.00000581
atom 10 type 2 force = 0.00110776 0.00105726 -0.00000061
Total force = 0.011062
ATOMIC_POSITIONS (angstrom)
H -2.124894347 2.271491519 -0.000003747
H 2.135047034 2.197783795 0.000000697
H -1.818835992 -1.731361530 1.244309136
H 1.830719318 -1.669376287 1.237232320
H -1.818811748 -1.731346413 -1.244334737
H 1.830734795 -1.669383764 -1.237209061
Si -1.095056170 1.154488374 0.000000503
Si 1.073963584 1.098529515 0.000006229
Si -1.234532854 -1.096734302 -0.000008213
Si 1.221666381 -1.024134907 0.000006873
kinetic energy (Ekin) = 0.00593808 Ry
temperature = 78.12894174 K
Ekin + Etot (const) = -37.90904278 Ry
MEAN-FORCE ESTIMATE -0.257914 -1.026122 0.295771
Check: negative starting charge= -0.006367
first order charge density extrapolation
Check: negative starting charge= -0.006329
first order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 53.86 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.18E-08, avg # of iterations = 4.0
total cpu time spent up to now is 54.08 secs
total energy = -37.92063952 Ry
Harris-Foulkes estimate = -37.92063992 Ry
estimated scf accuracy < 0.00000130 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 5.92E-09, avg # of iterations = 3.0
total cpu time spent up to now is 54.18 secs
total energy = -37.92063971 Ry
Harris-Foulkes estimate = -37.92063976 Ry
estimated scf accuracy < 0.00000029 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.30E-09, avg # of iterations = 3.0
total cpu time spent up to now is 54.26 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.7543 -10.3851 -9.9588 -8.3818 -7.2672 -6.5195 -5.7542 -5.1313
-4.8623 -4.4924 -3.0659
! total energy = -37.92063976 Ry
Harris-Foulkes estimate = -37.92063976 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00670289 0.00776246 0.00000021
atom 2 type 1 force = 0.00339303 0.00471990 0.00000018
atom 3 type 1 force = -0.00524564 -0.00499885 0.00632042
atom 4 type 1 force = 0.00335802 -0.00358780 0.00393809
atom 5 type 1 force = -0.00524762 -0.00500131 -0.00632391
atom 6 type 1 force = 0.00335803 -0.00358727 -0.00393793
atom 7 type 2 force = 0.00857219 0.02576730 -0.00000102
atom 8 type 2 force = -0.01004246 0.10594175 -0.00000038
atom 9 type 2 force = 0.02303194 -0.02329120 0.00000490
atom 10 type 2 force = -0.01447460 -0.10372496 -0.00000057
Total force = 0.156546 Total SCF correction = 0.000123
Entering Dynamics: iteration = 3
time = 0.0022 pico-seconds
Constrained forces (Ry/au):
atom 1 type 1 force = -0.00670289 0.00776246 0.00000021
atom 2 type 1 force = 0.00339303 0.00471990 0.00000018
atom 3 type 1 force = -0.00524564 -0.00499885 0.00632042
atom 4 type 1 force = 0.00335802 -0.00358780 0.00393809
atom 5 type 1 force = -0.00524762 -0.00500131 -0.00632391
atom 6 type 1 force = 0.00335803 -0.00358727 -0.00393793
atom 7 type 2 force = 0.00702046 0.00072172 -0.00000112
atom 8 type 2 force = -0.00276146 0.00130508 -0.00000034
atom 9 type 2 force = 0.00142204 0.00106977 0.00000485
atom 10 type 2 force = 0.00140602 0.00159630 -0.00000046
Total force = 0.021682
ATOMIC_POSITIONS (angstrom)
H -2.126263277 2.272753746 -0.000003770
H 2.135530971 2.198590165 0.000000743
H -1.819982568 -1.732361502 1.245426262
H 1.831280465 -1.670126804 1.237775618
H -1.819959256 -1.732347453 -1.245453845
H 1.831295901 -1.670134107 -1.237752467
Si -1.092500511 1.170132854 0.000000564
Si 1.072856665 1.108413485 0.000006256
Si -1.243197506 -1.111910386 -0.000006040
Si 1.230939117 -1.033053999 0.000006680
kinetic energy (Ekin) = 0.00597628 Ry
temperature = 78.63157657 K
Ekin + Etot (const) = -37.91466348 Ry
MEAN-FORCE ESTIMATE -0.196572 -0.782703 0.224725
Check: negative starting charge= -0.006329
second order charge density extrapolation
Check: negative starting charge= -0.006297
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 54.42 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.81E-08, avg # of iterations = 4.0
total cpu time spent up to now is 54.64 secs
total energy = -37.92442560 Ry
Harris-Foulkes estimate = -37.92443092 Ry
estimated scf accuracy < 0.00001010 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 4.59E-08, avg # of iterations = 3.0
total cpu time spent up to now is 54.75 secs
total energy = -37.92442819 Ry
Harris-Foulkes estimate = -37.92442921 Ry
estimated scf accuracy < 0.00000267 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.21E-08, avg # of iterations = 3.0
total cpu time spent up to now is 54.83 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.6761 -10.3620 -9.9906 -8.4197 -7.2489 -6.5447 -5.8036 -5.1028
-4.8469 -4.4651 -3.0529
! total energy = -37.92442865 Ry
Harris-Foulkes estimate = -37.92442867 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00925785 0.01154382 0.00000020
atom 2 type 1 force = 0.00525500 0.00704893 0.00000036
atom 3 type 1 force = -0.00726342 -0.00705811 0.00927791
atom 4 type 1 force = 0.00510901 -0.00505644 0.00622219
atom 5 type 1 force = -0.00726394 -0.00705898 -0.00927900
atom 6 type 1 force = 0.00510867 -0.00505593 -0.00622066
atom 7 type 2 force = 0.00856152 0.00788122 -0.00000010
atom 8 type 2 force = -0.00951081 0.09020814 -0.00000020
atom 9 type 2 force = 0.03217613 -0.00502954 0.00000035
atom 10 type 2 force = -0.02291431 -0.08742312 -0.00000106
Total force = 0.135817 Total SCF correction = 0.000165
Entering Dynamics: iteration = 4
time = 0.0029 pico-seconds
Constrained forces (Ry/au):
atom 1 type 1 force = -0.00925785 0.01154382 0.00000020
atom 2 type 1 force = 0.00525500 0.00704893 0.00000036
atom 3 type 1 force = -0.00726342 -0.00705811 0.00927791
atom 4 type 1 force = 0.00510901 -0.00505644 0.00622219
atom 5 type 1 force = -0.00726394 -0.00705898 -0.00927900
atom 6 type 1 force = 0.00510867 -0.00505593 -0.00622066
atom 7 type 2 force = 0.00808841 0.00071691 -0.00000012
atom 8 type 2 force = -0.00297848 0.00171789 -0.00000019
atom 9 type 2 force = 0.00161604 0.00114567 0.00000022
atom 10 type 2 force = 0.00158656 0.00205624 -0.00000091
Total force = 0.030705
ATOMIC_POSITIONS (angstrom)
H -2.128841590 2.275523979 -0.000003767
H 2.136701386 2.200317360 0.000000836
H -1.822077987 -1.734283497 1.247755391
H 1.832509018 -1.671537859 1.239131740
H -1.822055676 -1.734270629 -1.247785098
H 1.832524369 -1.671544923 -1.239108498
Si -1.088889521 1.185851539 0.000000609
Si 1.071362115 1.118502130 0.000006259
Si -1.251644516 -1.126917192 -0.000003839
Si 1.240412405 -1.041684907 0.000006368
kinetic energy (Ekin) = 0.00617774 Ry
temperature = 81.28228818 K
Ekin + Etot (const) = -37.91825091 Ry
MEAN-FORCE ESTIMATE -0.157976 -0.635035 0.182885
Check: negative starting charge= -0.006297
second order charge density extrapolation
Check: negative starting charge= -0.006271
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 54.99 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 4.23E-08, avg # of iterations = 4.0
total cpu time spent up to now is 55.23 secs
total energy = -37.92670501 Ry
Harris-Foulkes estimate = -37.92670706 Ry
estimated scf accuracy < 0.00000405 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.84E-08, avg # of iterations = 3.0
total cpu time spent up to now is 55.33 secs
total energy = -37.92670600 Ry
Harris-Foulkes estimate = -37.92670652 Ry
estimated scf accuracy < 0.00000143 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 6.49E-09, avg # of iterations = 3.0
total cpu time spent up to now is 55.41 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.6023 -10.3371 -10.0188 -8.4485 -7.2276 -6.5659 -5.8470 -5.0776
-4.8317 -4.4327 -3.0424
! total energy = -37.92670623 Ry
Harris-Foulkes estimate = -37.92670624 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.01086717 0.01425962 -0.00000031
atom 2 type 1 force = 0.00667154 0.00890601 -0.00000005
atom 3 type 1 force = -0.00886360 -0.00863917 0.01147823
atom 4 type 1 force = 0.00658454 -0.00621128 0.00802733
atom 5 type 1 force = -0.00886335 -0.00864078 -0.01147325
atom 6 type 1 force = 0.00658431 -0.00620987 -0.00802977
atom 7 type 2 force = 0.00658244 -0.00753247 -0.00000057
atom 8 type 2 force = -0.00754294 0.07568241 -0.00000057
atom 9 type 2 force = 0.04028778 0.01092593 0.00000079
atom 10 type 2 force = -0.03057357 -0.07254040 -0.00000183
Total force = 0.123012 Total SCF correction = 0.000058
Entering Dynamics: iteration = 5
time = 0.0036 pico-seconds
Constrained forces (Ry/au):
atom 1 type 1 force = -0.01086717 0.01425962 -0.00000031
atom 2 type 1 force = 0.00667154 0.00890601 -0.00000005
atom 3 type 1 force = -0.00886360 -0.00863917 0.01147823
atom 4 type 1 force = 0.00658454 -0.00621128 0.00802733
atom 5 type 1 force = -0.00886335 -0.00864078 -0.01147325
atom 6 type 1 force = 0.00658431 -0.00620987 -0.00802977
atom 7 type 2 force = 0.00717259 0.00085369 -0.00000055
atom 8 type 2 force = -0.00178342 0.00208517 -0.00000057
atom 9 type 2 force = 0.00170159 0.00124025 0.00000062
atom 10 type 2 force = 0.00166295 0.00235636 -0.00000167
Total force = 0.037152
ATOMIC_POSITIONS (angstrom)
H -2.132839516 2.280156991 -0.000003804
H 2.138743325 2.203207976 0.000000922
H -1.825331286 -1.737334055 1.251583957
H 1.834597731 -1.673760313 1.241536498
H -1.825309945 -1.737322579 -1.251615139
H 1.834612967 -1.673766954 -1.241513483
Si -1.084343129 1.201659341 0.000000582
Si 1.069636268 1.128841738 0.000006187
Si -1.259862509 -1.141739402 -0.000001557
Si 1.250096096 -1.049986742 0.000005837
kinetic energy (Ekin) = 0.00668747 Ry
temperature = 87.98889863 K
Ekin + Etot (const) = -37.92001876 Ry
MEAN-FORCE ESTIMATE -0.130946 -0.535348 0.155572
calculation of the mean force
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 55.50 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 7.0
total cpu time spent up to now is 55.68 secs
total energy = -37.92302807 Ry
Harris-Foulkes estimate = -37.93397393 Ry
estimated scf accuracy < 0.02026231 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 9.21E-05, avg # of iterations = 2.0
total cpu time spent up to now is 55.79 secs
total energy = -37.92769168 Ry
Harris-Foulkes estimate = -37.92794853 Ry
estimated scf accuracy < 0.00058486 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 2.66E-06, avg # of iterations = 2.0
total cpu time spent up to now is 55.89 secs
total energy = -37.92780308 Ry
Harris-Foulkes estimate = -37.92780877 Ry
estimated scf accuracy < 0.00003574 Ry
iteration # 4 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.62E-07, avg # of iterations = 2.0
total cpu time spent up to now is 55.98 secs
total energy = -37.92780798 Ry
Harris-Foulkes estimate = -37.92780796 Ry
estimated scf accuracy < 0.00000592 Ry
iteration # 5 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 2.69E-08, avg # of iterations = 2.0
total cpu time spent up to now is 56.08 secs
total energy = -37.92780867 Ry
Harris-Foulkes estimate = -37.92780842 Ry
estimated scf accuracy < 0.00000129 Ry
iteration # 6 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 5.86E-09, avg # of iterations = 2.0
total cpu time spent up to now is 56.17 secs
total energy = -37.92780872 Ry
Harris-Foulkes estimate = -37.92780876 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 7 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 5.41E-10, avg # of iterations = 3.0
total cpu time spent up to now is 56.26 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.5325 -10.3101 -10.0434 -8.4686 -7.2038 -6.5830 -5.8846 -5.0595
-4.8133 -4.3969 -3.0353
! total energy = -37.92780874 Ry
Harris-Foulkes estimate = -37.92780874 Ry
estimated scf accuracy < 0.00000001 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.01127952 0.01572252 0.00000008
atom 2 type 1 force = 0.00753916 0.01018846 -0.00000002
atom 3 type 1 force = -0.00992432 -0.00959880 0.01255846
atom 4 type 1 force = 0.00769701 -0.00696740 0.00914519
atom 5 type 1 force = -0.00992187 -0.00959624 -0.01255312
atom 6 type 1 force = 0.00769702 -0.00696745 -0.00914550
atom 7 type 2 force = 0.00264859 -0.02034647 0.00000003
atom 8 type 2 force = -0.00420595 0.06245771 -0.00000018
atom 9 type 2 force = 0.04704608 0.02433493 -0.00000574
atom 10 type 2 force = -0.03729618 -0.05922725 0.00000081
Total force = 0.116869 Total SCF correction = 0.000080
Constrained forces (Ry/au):
atom 1 type 1 force = -0.01127952 0.01572252 0.00000008
atom 2 type 1 force = 0.00753916 0.01018846 -0.00000002
atom 3 type 1 force = -0.00992432 -0.00959880 0.01255846
atom 4 type 1 force = 0.00769701 -0.00696740 0.00914519
atom 5 type 1 force = -0.00992187 -0.00959624 -0.01255312
atom 6 type 1 force = 0.00769702 -0.00696745 -0.00914550
atom 7 type 2 force = 0.00425446 0.00109382 0.00000005
atom 8 type 2 force = 0.00076965 0.00238357 -0.00000019
atom 9 type 2 force = 0.00160537 0.00129224 -0.00000589
atom 10 type 2 force = 0.00156307 0.00244929 0.00000095
Total force = 0.040653
Damped Dynamics Calculation
Entering Dynamics: iteration = 1
ATOMIC_POSITIONS (angstrom)
H -2.134312996 2.282210874 -0.000003793
H 2.139728189 2.204538926 0.000000919
H -1.826627732 -1.738587977 1.253224509
H 1.835603215 -1.674670486 1.242731163
H -1.826606071 -1.738576167 -1.253254993
H 1.835618453 -1.674677134 -1.242708190
Si -1.083787355 1.201802231 0.000000588
Si 1.069736809 1.129153112 0.000006162
Si -1.259652795 -1.141570593 -0.000002326
Si 1.250300285 -1.049666784 0.000005961
MEAN-FORCE ESTIMATE 0.005375 -0.015070 0.010966
Check: negative starting charge= -0.006254
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge= -0.006264
negative rho (up, down): 0.960E-06 0.000E+00
total cpu time spent up to now is 56.40 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.11E-08, avg # of iterations = 2.0
negative rho (up, down): 0.432E-07 0.000E+00
total cpu time spent up to now is 56.57 secs
total energy = -37.92819980 Ry
Harris-Foulkes estimate = -37.92820022 Ry
estimated scf accuracy < 0.00000473 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 2.15E-08, avg # of iterations = 1.0
total cpu time spent up to now is 56.65 secs
total energy = -37.92820025 Ry
Harris-Foulkes estimate = -37.92820001 Ry
estimated scf accuracy < 0.00000098 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 4.44E-09, avg # of iterations = 2.0
total cpu time spent up to now is 56.74 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.5322 -10.3046 -10.0388 -8.4605 -7.2012 -6.5762 -5.8773 -5.0599
-4.8150 -4.3978 -3.0370
! total energy = -37.92820041 Ry
Harris-Foulkes estimate = -37.92820037 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.01011574 0.01453014 0.00000009
atom 2 type 1 force = 0.00698734 0.00962392 0.00000001
atom 3 type 1 force = -0.00930939 -0.00894665 0.01128860
atom 4 type 1 force = 0.00726937 -0.00649305 0.00828247
atom 5 type 1 force = -0.00930747 -0.00894460 -0.01128442
atom 6 type 1 force = 0.00726936 -0.00649301 -0.00828266
atom 7 type 2 force = 0.00116407 -0.01921394 0.00000003
atom 8 type 2 force = -0.00336075 0.06294534 -0.00000020
atom 9 type 2 force = 0.04589499 0.02311959 -0.00000458
atom 10 type 2 force = -0.03649178 -0.06012773 0.00000066
Total force = 0.115334 Total SCF correction = 0.000146
Constrained forces (Ry/au):
atom 1 type 1 force = -0.01011574 0.01453014 0.00000009
atom 2 type 1 force = 0.00698734 0.00962392 0.00000001
atom 3 type 1 force = -0.00930939 -0.00894665 0.01128860
atom 4 type 1 force = 0.00726937 -0.00649305 0.00828247
atom 5 type 1 force = -0.00930747 -0.00894460 -0.01128442
atom 6 type 1 force = 0.00726936 -0.00649301 -0.00828266
atom 7 type 2 force = 0.00269009 0.00111995 0.00000006
atom 8 type 2 force = 0.00167286 0.00220589 -0.00000021
atom 9 type 2 force = 0.00143954 0.00121380 -0.00000474
atom 10 type 2 force = 0.00140403 0.00218361 0.00000081
Total force = 0.037372
Entering Dynamics: iteration = 2
<vel(dt)|acc(dt)> = 0.98592176
ATOMIC_POSITIONS (angstrom)
H -2.139715591 2.290648746 -0.000003722
H 2.143816351 2.210446130 0.000000968
H -1.832244527 -1.743899430 1.259294297
H 1.840063458 -1.678523793 1.247282106
H -1.832222273 -1.743886910 -1.259323505
H 1.840078675 -1.678530281 -1.247259098
Si -1.084124947 1.202619496 0.000000648
Si 1.072179443 1.130438830 0.000005992
Si -1.258884260 -1.140835785 -0.000004013
Si 1.251053673 -1.048521003 0.000006329
MEAN-FORCE ESTIMATE 0.006982 -0.020205 0.014470
Check: negative starting charge= -0.006264
first order charge density extrapolation
Check: negative starting charge= -0.006288
negative rho (up, down): 0.427E-04 0.000E+00
first order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 56.90 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
negative rho (up, down): 0.989E-05 0.000E+00
total cpu time spent up to now is 57.03 secs
total energy = -37.92948431 Ry
Harris-Foulkes estimate = -37.92949465 Ry
estimated scf accuracy < 0.00005283 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 2.40E-07, avg # of iterations = 2.0
negative rho (up, down): 0.348E-06 0.000E+00
total cpu time spent up to now is 57.13 secs
total energy = -37.92949112 Ry
Harris-Foulkes estimate = -37.92948897 Ry
estimated scf accuracy < 0.00000768 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 3.49E-08, avg # of iterations = 1.0
total cpu time spent up to now is 57.21 secs
total energy = -37.92949254 Ry
Harris-Foulkes estimate = -37.92949154 Ry
estimated scf accuracy < 0.00000099 Ry
iteration # 4 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 4.49E-09, avg # of iterations = 2.0
total cpu time spent up to now is 57.30 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.5240 -10.2838 -10.0171 -8.4346 -7.1911 -6.5470 -5.8467 -5.0612
-4.8171 -4.4019 -3.0367
! total energy = -37.92949267 Ry
Harris-Foulkes estimate = -37.92949265 Ry
estimated scf accuracy < 0.00000010 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00657117 0.01080748 0.00000013
atom 2 type 1 force = 0.00527894 0.00776528 0.00000024
atom 3 type 1 force = -0.00698754 -0.00648853 0.00659536
atom 4 type 1 force = 0.00561670 -0.00468730 0.00500636
atom 5 type 1 force = -0.00698647 -0.00648779 -0.00659394
atom 6 type 1 force = 0.00561648 -0.00468704 -0.00500634
atom 7 type 2 force = -0.00086308 -0.01568234 0.00000013
atom 8 type 2 force = -0.00317393 0.06459471 -0.00000031
atom 9 type 2 force = 0.04135046 0.01843190 -0.00000202
atom 10 type 2 force = -0.03328039 -0.06356639 0.00000038
Total force = 0.110911 Total SCF correction = 0.000281
Constrained forces (Ry/au):
atom 1 type 1 force = -0.00657117 0.01080748 0.00000013
atom 2 type 1 force = 0.00527894 0.00776528 0.00000024
atom 3 type 1 force = -0.00698754 -0.00648853 0.00659536
atom 4 type 1 force = 0.00561670 -0.00468730 0.00500636
atom 5 type 1 force = -0.00698647 -0.00648779 -0.00659394
atom 6 type 1 force = 0.00561648 -0.00468704 -0.00500634
atom 7 type 2 force = 0.00035638 0.00067009 0.00000017
atom 8 type 2 force = 0.00202315 0.00128630 -0.00000030
atom 9 type 2 force = 0.00083693 0.00063425 -0.00000221
atom 10 type 2 force = 0.00081659 0.00118725 0.00000053
Total force = 0.026146
Entering Dynamics: iteration = 3
<vel(dt)|acc(dt)> = 0.99464090
ATOMIC_POSITIONS (angstrom)
H -2.147787745 2.304822533 -0.000003533
H 2.150771690 2.221004255 0.000001313
H -1.841709423 -1.752606310 1.267511408
H 1.847748915 -1.684815518 1.253647974
H -1.841686481 -1.752593402 -1.267540189
H 1.847763845 -1.684821496 -1.253624745
Si -1.086201270 1.203769134 0.000000884
Si 1.076880753 1.132186052 0.000005551
Si -1.257849183 -1.139916365 -0.000005547
Si 1.252068902 -1.047072882 0.000006887
MEAN-FORCE ESTIMATE 0.007286 -0.023094 0.015768
Check: negative starting charge= -0.006288
second order charge density extrapolation
Check: negative starting charge= -0.006299
negative rho (up, down): 0.460E-06 0.000E+00
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 57.46 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.20E-08, avg # of iterations = 2.0
negative rho (up, down): 0.176E-07 0.000E+00
total cpu time spent up to now is 57.66 secs
total energy = -37.93068578 Ry
Harris-Foulkes estimate = -37.93068859 Ry
estimated scf accuracy < 0.00000663 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 3.01E-08, avg # of iterations = 2.0
total cpu time spent up to now is 57.76 secs
total energy = -37.93068746 Ry
Harris-Foulkes estimate = -37.93068741 Ry
estimated scf accuracy < 0.00000038 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.71E-09, avg # of iterations = 2.0
total cpu time spent up to now is 57.85 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.5100 -10.2546 -9.9819 -8.3947 -7.1747 -6.5014 -5.7988 -5.0643
-4.8183 -4.4120 -3.0330
! total energy = -37.93068763 Ry
Harris-Foulkes estimate = -37.93068751 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00162433 0.00542611 -0.00000036
atom 2 type 1 force = 0.00241589 0.00452729 0.00000062
atom 3 type 1 force = -0.00359780 -0.00295916 0.00015511
atom 4 type 1 force = 0.00312374 -0.00201525 0.00031181
atom 5 type 1 force = -0.00359754 -0.00295842 -0.00015458
atom 6 type 1 force = 0.00312253 -0.00201392 -0.00031176
atom 7 type 2 force = -0.00199400 -0.01062216 -0.00000028
atom 8 type 2 force = -0.00413149 0.06752079 -0.00000059
atom 9 type 2 force = 0.03472654 0.01172438 -0.00000030
atom 10 type 2 force = -0.02844354 -0.06862968 0.00000034
Total force = 0.108098 Total SCF correction = 0.000120
Constrained forces (Ry/au):
atom 1 type 1 force = -0.00162433 0.00542611 -0.00000036
atom 2 type 1 force = 0.00241589 0.00452729 0.00000062
atom 3 type 1 force = -0.00359780 -0.00295916 0.00015511
atom 4 type 1 force = 0.00312374 -0.00201525 0.00031181
atom 5 type 1 force = -0.00359754 -0.00295842 -0.00015458
atom 6 type 1 force = 0.00312253 -0.00201392 -0.00031176
atom 7 type 2 force = -0.00121821 -0.00002960 -0.00000025
atom 8 type 2 force = 0.00128657 0.00012264 -0.00000055
atom 9 type 2 force = 0.00004726 -0.00012228 -0.00000050
atom 10 type 2 force = 0.00004190 0.00002258 0.00000047
Total force = 0.011526
Entering Dynamics: iteration = 4
<vel(dt)|acc(dt)> = 0.98514196
ATOMIC_POSITIONS (angstrom)
H -2.155784368 2.322614078 -0.000003913
H 2.159155684 2.234993181 0.000002419
H -1.853637344 -1.763083082 1.273656988
H 1.857726376 -1.692215339 1.258695731
H -1.853613721 -1.763068959 -1.273684985
H 1.857739417 -1.692219052 -1.258672235
Si -1.089999471 1.204643209 0.000000697
Si 1.082591050 1.133658068 0.000004458
Si -1.257038004 -1.139375380 -0.000007068
Si 1.252860382 -1.045990722 0.000007908
MEAN-FORCE ESTIMATE 0.006891 -0.025236 0.016007
Check: negative starting charge= -0.006299
second order charge density extrapolation
Check: negative starting charge= -0.006278
negative rho (up, down): 0.393E-07 0.000E+00
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 58.02 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.36E-08, avg # of iterations = 3.0
total cpu time spent up to now is 58.23 secs
total energy = -37.93096032 Ry
Harris-Foulkes estimate = -37.93096353 Ry
estimated scf accuracy < 0.00000682 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 3.10E-08, avg # of iterations = 3.0
total cpu time spent up to now is 58.34 secs
total energy = -37.93096189 Ry
Harris-Foulkes estimate = -37.93096245 Ry
estimated scf accuracy < 0.00000171 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 7.76E-09, avg # of iterations = 3.0
total cpu time spent up to now is 58.42 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.4940 -10.2284 -9.9446 -8.3523 -7.1572 -6.4524 -5.7472 -5.0705
-4.8185 -4.4292 -3.0269
! total energy = -37.93096225 Ry
Harris-Foulkes estimate = -37.93096219 Ry
estimated scf accuracy < 0.00000009 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00344061 -0.00040024 0.00000062
atom 2 type 1 force = -0.00131241 0.00020458 0.00000009
atom 3 type 1 force = -0.00023832 0.00048392 -0.00556930
atom 4 type 1 force = 0.00050907 0.00067828 -0.00409061
atom 5 type 1 force = -0.00023924 0.00048307 0.00556835
atom 6 type 1 force = 0.00050887 0.00067827 0.00409113
atom 7 type 2 force = -0.00172748 -0.00518544 -0.00000081
atom 8 type 2 force = -0.00570034 0.07148841 -0.00000091
atom 9 type 2 force = 0.02813474 0.00524539 0.00000170
atom 10 type 2 force = -0.02337549 -0.07367624 -0.00000026
Total force = 0.109900 Total SCF correction = 0.000127
Constrained forces (Ry/au):
atom 1 type 1 force = 0.00344061 -0.00040024 0.00000062
atom 2 type 1 force = -0.00131241 0.00020458 0.00000009
atom 3 type 1 force = -0.00023832 0.00048392 -0.00556930
atom 4 type 1 force = 0.00050907 0.00067828 -0.00409061
atom 5 type 1 force = -0.00023924 0.00048307 0.00556835
atom 6 type 1 force = 0.00050887 0.00067827 0.00409113
atom 7 type 2 force = -0.00139148 -0.00047030 -0.00000080
atom 8 type 2 force = -0.00007325 -0.00054494 -0.00000079
atom 9 type 2 force = -0.00060303 -0.00052648 0.00000151
atom 10 type 2 force = -0.00060081 -0.00058615 -0.00000020
Total force = 0.010728
Entering Dynamics: iteration = 5
<vel(dt)|acc(dt)> = -0.88642045
ATOMIC_POSITIONS (angstrom)
H -2.155099020 2.321854842 -0.000003846
H 2.158683984 2.234455407 0.000002392
H -1.853176224 -1.762603976 1.272809468
H 1.857374578 -1.691841743 1.258052791
H -1.853152717 -1.762589972 -1.272837579
H 1.857387655 -1.691845527 -1.258029256
Si -1.089982901 1.204552209 0.000000620
Si 1.082337508 1.133534598 0.000004418
Si -1.257136141 -1.139458055 -0.000006860
Si 1.252763280 -1.046101782 0.000007853
MEAN-FORCE ESTIMATE 0.006136 -0.027051 0.015708
Check: negative starting charge= -0.006278
second order charge density extrapolation
Check: negative starting charge= -0.006277
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 58.59 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.09E-10, avg # of iterations = 5.0
total cpu time spent up to now is 58.86 secs
total energy = -37.93099493 Ry
Harris-Foulkes estimate = -37.93099503 Ry
estimated scf accuracy < 0.00000027 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.22E-09, avg # of iterations = 3.0
total cpu time spent up to now is 58.95 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.4946 -10.2305 -9.9468 -8.3551 -7.1584 -6.4550 -5.7501 -5.0703
-4.8184 -4.4289 -3.0269
! total energy = -37.93099497 Ry
Harris-Foulkes estimate = -37.93099503 Ry
estimated scf accuracy < 0.00000010 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00312602 -0.00006831 0.00000008
atom 2 type 1 force = -0.00115065 0.00038750 0.00000017
atom 3 type 1 force = -0.00046470 0.00025174 -0.00511282
atom 4 type 1 force = 0.00067271 0.00049452 -0.00375398
atom 5 type 1 force = -0.00046547 0.00025091 0.00511170
atom 6 type 1 force = 0.00067253 0.00049451 0.00375409
atom 7 type 2 force = -0.00155239 -0.00551231 0.00000007
atom 8 type 2 force = -0.00572475 0.07133650 -0.00000042
atom 9 type 2 force = 0.02857823 0.00571219 0.00000147
atom 10 type 2 force = -0.02369154 -0.07334725 -0.00000035
Total force = 0.109720 Total SCF correction = 0.000251
Constrained forces (Ry/au):
atom 1 type 1 force = 0.00312602 -0.00006831 0.00000008
atom 2 type 1 force = -0.00115065 0.00038750 0.00000017
atom 3 type 1 force = -0.00046470 0.00025174 -0.00511282
atom 4 type 1 force = 0.00067271 0.00049452 -0.00375398
atom 5 type 1 force = -0.00046547 0.00025091 0.00511170
atom 6 type 1 force = 0.00067253 0.00049451 0.00375409
atom 7 type 2 force = -0.00118868 -0.00041200 0.00000009
atom 8 type 2 force = -0.00011149 -0.00045357 -0.00000030
atom 9 type 2 force = -0.00054569 -0.00045785 0.00000128
atom 10 type 2 force = -0.00054459 -0.00048743 -0.00000030
Total force = 0.009824
Entering Dynamics: iteration = 6
<vel(dt)|acc(dt)> = 0.87786288
ATOMIC_POSITIONS (angstrom)
H -2.153103685 2.321062410 -0.000004279
H 2.157681156 2.234028188 0.000002515
H -1.852930181 -1.762034708 1.269874945
H 1.857312685 -1.691275094 1.255870435
H -1.852906996 -1.762021193 -1.269903863
H 1.857325738 -1.691278975 -1.255847231
Si -1.090246191 1.204300970 0.000001457
Si 1.081871347 1.133252087 0.000004733
Si -1.257452059 -1.139705398 -0.000006265
Si 1.252448189 -1.046372288 0.000007553
MEAN-FORCE ESTIMATE 0.005625 -0.028330 0.015519
Check: negative starting charge= -0.006277
second order charge density extrapolation
Check: negative starting charge= -0.006272
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 59.12 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.87E-08, avg # of iterations = 2.0
total cpu time spent up to now is 59.32 secs
total energy = -37.93108013 Ry
Harris-Foulkes estimate = -37.93108775 Ry
estimated scf accuracy < 0.00001416 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 6.44E-08, avg # of iterations = 3.0
total cpu time spent up to now is 59.42 secs
total energy = -37.93108370 Ry
Harris-Foulkes estimate = -37.93108551 Ry
estimated scf accuracy < 0.00000493 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 2.24E-08, avg # of iterations = 3.0
total cpu time spent up to now is 59.51 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.4963 -10.2366 -9.9523 -8.3618 -7.1618 -6.4598 -5.7560 -5.0714
-4.8189 -4.4303 -3.0267
! total energy = -37.93108452 Ry
Harris-Foulkes estimate = -37.93108453 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00240621 0.00060007 -0.00000001
atom 2 type 1 force = -0.00097968 0.00053526 -0.00000008
atom 3 type 1 force = -0.00098918 -0.00030930 -0.00377559
atom 4 type 1 force = 0.00100425 0.00008604 -0.00282847
atom 5 type 1 force = -0.00099125 -0.00031090 0.00377770
atom 6 type 1 force = 0.00100396 0.00008722 0.00282595
atom 7 type 2 force = -0.00088281 -0.00612244 -0.00000007
atom 8 type 2 force = -0.00583184 0.07118126 -0.00000064
atom 9 type 2 force = 0.02960956 0.00679264 0.00000380
atom 10 type 2 force = -0.02434924 -0.07253983 -0.00000258
Total force = 0.109421 Total SCF correction = 0.000109
Constrained forces (Ry/au):
atom 1 type 1 force = 0.00240621 0.00060007 -0.00000001
atom 2 type 1 force = -0.00097968 0.00053526 -0.00000008
atom 3 type 1 force = -0.00098918 -0.00030930 -0.00377559
atom 4 type 1 force = 0.00100425 0.00008604 -0.00282847
atom 5 type 1 force = -0.00099125 -0.00031090 0.00377770
atom 6 type 1 force = 0.00100396 0.00008722 0.00282595
atom 7 type 2 force = -0.00046114 -0.00021119 -0.00000005
atom 8 type 2 force = -0.00025143 -0.00012499 -0.00000055
atom 9 type 2 force = -0.00036933 -0.00021774 0.00000361
atom 10 type 2 force = -0.00037243 -0.00013446 -0.00000251
Total force = 0.007535
Entering Dynamics: iteration = 7
<vel(dt)|acc(dt)> = 0.91080692
ATOMIC_POSITIONS (angstrom)
H -2.149910943 2.321622197 -0.000004756
H 2.156373463 2.234609468 0.000002564
H -1.854030226 -1.762273504 1.264846802
H 1.858475044 -1.691064222 1.252117996
H -1.854009168 -1.762261779 -1.264874103
H 1.858487760 -1.691066936 -1.252097629
Si -1.090801730 1.203987120 0.000002205
Si 1.081422816 1.133027810 0.000004536
Si -1.257951964 -1.140023266 -0.000002514
Si 1.251944949 -1.046600887 0.000004899
MEAN-FORCE ESTIMATE 0.005292 -0.029259 0.015428
Check: negative starting charge= -0.006272
second order charge density extrapolation
Check: negative starting charge= -0.006253
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 59.68 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
total cpu time spent up to now is 59.82 secs
total energy = -37.93118814 Ry
Harris-Foulkes estimate = -37.93120178 Ry
estimated scf accuracy < 0.00002554 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.16E-07, avg # of iterations = 3.0
total cpu time spent up to now is 59.93 secs
total energy = -37.93119487 Ry
Harris-Foulkes estimate = -37.93119819 Ry
estimated scf accuracy < 0.00000900 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 4.09E-08, avg # of iterations = 3.0
total cpu time spent up to now is 60.01 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.4983 -10.2448 -9.9589 -8.3698 -7.1669 -6.4627 -5.7602 -5.0741
-4.8209 -4.4346 -3.0270
! total energy = -37.93119636 Ry
Harris-Foulkes estimate = -37.93119638 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00161821 0.00120844 0.00000061
atom 2 type 1 force = -0.00092800 0.00049226 0.00000071
atom 3 type 1 force = -0.00159515 -0.00098181 -0.00181844
atom 4 type 1 force = 0.00133212 -0.00035602 -0.00152843
atom 5 type 1 force = -0.00159501 -0.00098074 0.00182534
atom 6 type 1 force = 0.00133277 -0.00035690 0.00152444
atom 7 type 2 force = -0.00003442 -0.00670675 0.00000026
atom 8 type 2 force = -0.00598467 0.07117910 0.00000076
atom 9 type 2 force = 0.03086821 0.00815101 -0.00000277
atom 10 type 2 force = -0.02501407 -0.07164861 -0.00000247
Total force = 0.109330 Total SCF correction = 0.000080
Constrained forces (Ry/au):
atom 1 type 1 force = 0.00161821 0.00120844 0.00000061
atom 2 type 1 force = -0.00092800 0.00049226 0.00000071
atom 3 type 1 force = -0.00159515 -0.00098181 -0.00181844
atom 4 type 1 force = 0.00133212 -0.00035602 -0.00152843
atom 5 type 1 force = -0.00159501 -0.00098074 0.00182534
atom 6 type 1 force = 0.00133277 -0.00035690 0.00152444
atom 7 type 2 force = 0.00045353 0.00013592 0.00000027
atom 8 type 2 force = -0.00044093 0.00031859 0.00000077
atom 9 type 2 force = -0.00008558 0.00017436 -0.00000287
atom 10 type 2 force = -0.00009197 0.00034589 -0.00000240
Total force = 0.005290
Damped Dynamics: convergence achieved in 8 steps
End of damped dynamics calculation
Final energy = -37.9311963560 Ry
CELL_PARAMETERS (alat)
1.000000000 0.000000000 0.000000000
0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 1.000000000
ATOMIC_POSITIONS (angstrom)
H -2.149910943 2.321622197 -0.000004756
H 2.156373463 2.234609468 0.000002564
H -1.854030226 -1.762273504 1.264846802
H 1.858475044 -1.691064222 1.252117996
H -1.854009168 -1.762261779 -1.264874103
H 1.858487760 -1.691066936 -1.252097629
Si -1.090801730 1.203987120 0.000002205
Si 1.081422816 1.133027810 0.000004536
Si -1.257951964 -1.140023266 -0.000002514
Si 1.251944949 -1.046600887 0.000004899
MEAN-FORCE ESTIMATE 0.005085 -0.029957 0.015408
adiabatic switch of the system to the new coarse-grained positions
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 60.11 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.50E-10, avg # of iterations = 4.0
total cpu time spent up to now is 60.35 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.4986 -10.2450 -9.9592 -8.3699 -7.1669 -6.4627 -5.7602 -5.0743
-4.8212 -4.4348 -3.0273
! total energy = -37.93119638 Ry
Harris-Foulkes estimate = -37.93119642 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00162975 0.00120334 -0.00000048
atom 2 type 1 force = -0.00094149 0.00049012 -0.00000037
atom 3 type 1 force = -0.00159256 -0.00097142 -0.00183982
atom 4 type 1 force = 0.00133100 -0.00036673 -0.00152053
atom 5 type 1 force = -0.00159296 -0.00097082 0.00184187
atom 6 type 1 force = 0.00133111 -0.00036697 0.00151919
atom 7 type 2 force = 0.00000485 -0.00669335 0.00000002
atom 8 type 2 force = -0.00600793 0.07118364 0.00000055
atom 9 type 2 force = 0.03085709 0.00813245 -0.00000135
atom 10 type 2 force = -0.02501887 -0.07164027 0.00000091
Total force = 0.109325 Total SCF correction = 0.000147
Molecular Dynamics Calculation
mass H = 1.00
mass Si = 1.00
Time step = 15.00 a.u., 0.7257 femto-seconds
Entering Dynamics: iteration = 1
time = 0.0007 pico-seconds
Constrained forces (Ry/au):
atom 1 type 1 force = 0.00162975 0.00120334 -0.00000048
atom 2 type 1 force = -0.00094149 0.00049012 -0.00000037
atom 3 type 1 force = -0.00159256 -0.00097142 -0.00183982
atom 4 type 1 force = 0.00133100 -0.00036673 -0.00152053
atom 5 type 1 force = -0.00159296 -0.00097082 0.00184187
atom 6 type 1 force = 0.00133111 -0.00036697 0.00151919
atom 7 type 2 force = 0.00050333 0.00029695 0.00000003
atom 8 type 2 force = -0.00044734 0.00010761 0.00000056
atom 9 type 2 force = -0.00065847 -0.00001235 -0.00000145
atom 10 type 2 force = 0.00043762 0.00059026 0.00000099
Total force = 0.005378
ATOMIC_POSITIONS (angstrom)
H -2.149698043 2.321779393 -0.000004818
H 2.156250473 2.234673493 0.000002516
H -1.854238267 -1.762400403 1.264606461
H 1.858648917 -1.691112128 1.251919364
H -1.854217262 -1.762388601 -1.264633494
H 1.858661647 -1.691114874 -1.251899172
Si -1.090391315 1.208859264 0.000002219
Si 1.081860564 1.126699590 0.000004611
Si -1.274592986 -1.145461605 -0.000002762
Si 1.267716273 -1.039578126 0.000005076
kinetic energy (Ekin) = 0.00000000 Ry
temperature = 0.00000000 K
Ekin + Etot (const) = -37.93119638 Ry
MEAN-FORCE ESTIMATE 0.449237 -1.202289 1.417301
Check: negative starting charge= -0.006253
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge= -0.006241
negative rho (up, down): 0.346E-06 0.000E+00
total cpu time spent up to now is 60.49 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
total cpu time spent up to now is 60.64 secs
total energy = -37.92707901 Ry
Harris-Foulkes estimate = -37.92709740 Ry
estimated scf accuracy < 0.00008553 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 3.89E-07, avg # of iterations = 2.0
total cpu time spent up to now is 60.73 secs
total energy = -37.92708987 Ry
Harris-Foulkes estimate = -37.92708868 Ry
estimated scf accuracy < 0.00001610 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 7.32E-08, avg # of iterations = 1.0
total cpu time spent up to now is 60.82 secs
total energy = -37.92709102 Ry
Harris-Foulkes estimate = -37.92709031 Ry
estimated scf accuracy < 0.00000413 Ry
iteration # 4 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.88E-08, avg # of iterations = 1.0
total cpu time spent up to now is 60.90 secs
total energy = -37.92709116 Ry
Harris-Foulkes estimate = -37.92709121 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 5 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 5.12E-10, avg # of iterations = 4.0
total cpu time spent up to now is 61.01 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.4758 -10.2750 -9.9520 -8.3783 -7.1506 -6.4852 -5.8036 -5.1115
-4.8083 -4.3638 -3.0262
! total energy = -37.92709119 Ry
Harris-Foulkes estimate = -37.92709121 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00080935 0.00297248 0.00000014
atom 2 type 1 force = -0.00229499 -0.00092309 0.00000001
atom 3 type 1 force = -0.00390897 -0.00300641 0.00140914
atom 4 type 1 force = 0.00257987 -0.00077704 -0.00035287
atom 5 type 1 force = -0.00390818 -0.00300540 -0.00140681
atom 6 type 1 force = 0.00258009 -0.00077742 0.00035191
atom 7 type 2 force = 0.00057673 -0.01277735 -0.00000011
atom 8 type 2 force = -0.00572552 0.08005515 -0.00000015
atom 9 type 2 force = 0.04136870 0.01658528 -0.00000262
atom 10 type 2 force = -0.03207707 -0.07834620 0.00000136
Total force = 0.125864 Total SCF correction = 0.000099
Entering Dynamics: iteration = 2
time = 0.0015 pico-seconds
Constrained forces (Ry/au):
atom 1 type 1 force = 0.00080935 0.00297248 0.00000014
atom 2 type 1 force = -0.00229499 -0.00092309 0.00000001
atom 3 type 1 force = -0.00390897 -0.00300641 0.00140914
atom 4 type 1 force = 0.00257987 -0.00077704 -0.00035287
atom 5 type 1 force = -0.00390818 -0.00300540 -0.00140681
atom 6 type 1 force = 0.00258009 -0.00077742 0.00035191
atom 7 type 2 force = 0.00165807 0.00104353 -0.00000008
atom 8 type 2 force = 0.00099807 0.00168704 -0.00000013
atom 9 type 2 force = 0.00075563 0.00111796 -0.00000277
atom 10 type 2 force = 0.00073107 0.00166836 0.00000146
Total force = 0.009787
ATOMIC_POSITIONS (angstrom)
H -2.149379415 2.322324894 -0.000004863
H 2.155827681 2.234616933 0.000002469
H -1.854956950 -1.762920040 1.264550200
H 1.859159807 -1.691261542 1.251674635
H -1.854935894 -1.762908028 -1.264576660
H 1.859172578 -1.691264369 -1.251654744
Si -1.089768556 1.213813324 0.000002223
Si 1.082433928 1.120530731 0.000004668
Si -1.291111852 -1.150698701 -0.000003371
Si 1.283558673 -1.032277200 0.000005443
kinetic energy (Ekin) = 0.00484277 Ry
temperature = 63.71766368 K
Ekin + Etot (const) = -37.92224842 Ry
MEAN-FORCE ESTIMATE 0.301802 -0.814635 0.951462
Check: negative starting charge= -0.006241
first order charge density extrapolation
Check: negative starting charge= -0.006229
first order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 61.16 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.12E-09, avg # of iterations = 4.0
total cpu time spent up to now is 61.41 secs
total energy = -37.92216545 Ry
Harris-Foulkes estimate = -37.92216612 Ry
estimated scf accuracy < 0.00000168 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 7.65E-09, avg # of iterations = 3.0
total cpu time spent up to now is 61.51 secs
total energy = -37.92216583 Ry
Harris-Foulkes estimate = -37.92216603 Ry
estimated scf accuracy < 0.00000068 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 3.09E-09, avg # of iterations = 3.0
total cpu time spent up to now is 61.60 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.4557 -10.3046 -9.9463 -8.3862 -7.1340 -6.5073 -5.8436 -5.1494
-4.7958 -4.2939 -3.0257
! total energy = -37.92216596 Ry
Harris-Foulkes estimate = -37.92216593 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00004490 0.00462984 -0.00000004
atom 2 type 1 force = -0.00345174 -0.00214692 -0.00000012
atom 3 type 1 force = -0.00601938 -0.00491962 0.00450549
atom 4 type 1 force = 0.00367076 -0.00111689 0.00070775
atom 5 type 1 force = -0.00601908 -0.00491900 -0.00450342
atom 6 type 1 force = 0.00367069 -0.00111695 -0.00070844
atom 7 type 2 force = 0.00106987 -0.01860432 -0.00000048
atom 8 type 2 force = -0.00577061 0.08896822 -0.00000007
atom 9 type 2 force = 0.05065459 0.02467423 -0.00000152
atom 10 type 2 force = -0.03785000 -0.08544857 0.00000085
Total force = 0.142949 Total SCF correction = 0.000075
Entering Dynamics: iteration = 3
time = 0.0022 pico-seconds
Constrained forces (Ry/au):
atom 1 type 1 force = 0.00004490 0.00462984 -0.00000004
atom 2 type 1 force = -0.00345174 -0.00214692 -0.00000012
atom 3 type 1 force = -0.00601938 -0.00491962 0.00450549
atom 4 type 1 force = 0.00367076 -0.00111689 0.00070775
atom 5 type 1 force = -0.00601908 -0.00491900 -0.00450342
atom 6 type 1 force = 0.00367069 -0.00111695 -0.00070844
atom 7 type 2 force = 0.00281489 0.00188861 -0.00000043
atom 8 type 2 force = 0.00227176 0.00288391 -0.00000004
atom 9 type 2 force = 0.00152812 0.00200200 -0.00000173
atom 10 type 2 force = 0.00148908 0.00281504 0.00000098
Total force = 0.016471
ATOMIC_POSITIONS (angstrom)
H -2.149054922 2.323475205 -0.000004912
H 2.154953978 2.234279914 0.000002407
H -1.856461963 -1.764082343 1.265082506
H 1.860150221 -1.691556860 1.251522361
H -1.856440818 -1.764070041 -1.265108121
H 1.860163024 -1.691559774 -1.251502861
Si -1.088782698 1.218959876 0.000002170
Si 1.083309775 1.114677440 0.000004721
Si -1.307407442 -1.155619170 -0.000004207
Si 1.299570847 -1.024548245 0.000005939
kinetic energy (Ekin) = 0.00487891 Ry
temperature = 64.19317513 K
Ekin + Etot (const) = -37.91728705 Ry
MEAN-FORCE ESTIMATE 0.228923 -0.621784 0.719525
Check: negative starting charge= -0.006229
second order charge density extrapolation
Check: negative starting charge= -0.006216
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 61.76 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.15E-08, avg # of iterations = 3.0
total cpu time spent up to now is 61.98 secs
total energy = -37.91656234 Ry
Harris-Foulkes estimate = -37.91656453 Ry
estimated scf accuracy < 0.00000436 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.98E-08, avg # of iterations = 3.0
total cpu time spent up to now is 62.08 secs
total energy = -37.91656340 Ry
Harris-Foulkes estimate = -37.91656400 Ry
estimated scf accuracy < 0.00000169 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 7.68E-09, avg # of iterations = 3.0
total cpu time spent up to now is 62.17 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.4381 -10.3324 -9.9414 -8.3937 -7.1180 -6.5270 -5.8785 -5.1877
-4.7843 -4.2252 -3.0262
! total energy = -37.91656369 Ry
Harris-Foulkes estimate = -37.91656368 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00053751 0.00610081 0.00000058
atom 2 type 1 force = -0.00427545 -0.00302420 0.00000054
atom 3 type 1 force = -0.00780120 -0.00656745 0.00713208
atom 4 type 1 force = 0.00457743 -0.00131278 0.00152912
atom 5 type 1 force = -0.00780074 -0.00656708 -0.00713154
atom 6 type 1 force = 0.00457702 -0.00131298 -0.00152875
atom 7 type 2 force = 0.00132023 -0.02408748 -0.00000132
atom 8 type 2 force = -0.00627781 0.09779286 0.00000044
atom 9 type 2 force = 0.05852381 0.03209046 -0.00000144
atom 10 type 2 force = -0.04230578 -0.09311215 0.00000030
Total force = 0.159762 Total SCF correction = 0.000055
Entering Dynamics: iteration = 4
time = 0.0029 pico-seconds
Constrained forces (Ry/au):
atom 1 type 1 force = -0.00053751 0.00610081 0.00000058
atom 2 type 1 force = -0.00427545 -0.00302420 0.00000054
atom 3 type 1 force = -0.00780120 -0.00656745 0.00713208
atom 4 type 1 force = 0.00457743 -0.00131278 0.00152912
atom 5 type 1 force = -0.00780074 -0.00656708 -0.00713154
atom 6 type 1 force = 0.00457702 -0.00131298 -0.00152875
atom 7 type 2 force = 0.00377450 0.00256949 -0.00000125
atom 8 type 2 force = 0.00322923 0.00375048 0.00000049
atom 9 type 2 force = 0.00215224 0.00272269 -0.00000172
atom 10 type 2 force = 0.00210447 0.00364102 0.00000046
Total force = 0.022355
ATOMIC_POSITIONS (angstrom)
H -2.148800645 2.325422484 -0.000004886
H 2.153521760 2.233547834 0.000002415
H -1.858986071 -1.766102572 1.266546498
H 1.861738598 -1.692023670 1.251569841
H -1.858964777 -1.766089932 -1.266571199
H 1.861751381 -1.692026698 -1.251550683
Si -1.087308785 1.224387560 0.000001953
Si 1.084613640 1.109253015 0.000004837
Si -1.323398910 -1.160128535 -0.000005267
Si 1.315833813 -1.016283484 0.000006494
kinetic energy (Ekin) = 0.00500921 Ry
temperature = 65.90759469 K
Ekin + Etot (const) = -37.91155447 Ry
MEAN-FORCE ESTIMATE 0.185815 -0.506879 0.581019
Check: negative starting charge= -0.006216
second order charge density extrapolation
Check: negative starting charge= -0.006208
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 62.33 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.14E-09, avg # of iterations = 5.0
total cpu time spent up to now is 62.60 secs
total energy = -37.91044725 Ry
Harris-Foulkes estimate = -37.91044788 Ry
estimated scf accuracy < 0.00000130 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 5.89E-09, avg # of iterations = 3.0
total cpu time spent up to now is 62.70 secs
total energy = -37.91044753 Ry
Harris-Foulkes estimate = -37.91044768 Ry
estimated scf accuracy < 0.00000042 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.93E-09, avg # of iterations = 3.0
total cpu time spent up to now is 62.79 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.4226 -10.3568 -9.9360 -8.4002 -7.1024 -6.5421 -5.9068 -5.2262
-4.7736 -4.1580 -3.0274
! total energy = -37.91044760 Ry
Harris-Foulkes estimate = -37.91044760 Ry
estimated scf accuracy < 0.00000001 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00087019 0.00727371 0.00000007
atom 2 type 1 force = -0.00467213 -0.00345253 -0.00000000
atom 3 type 1 force = -0.00912526 -0.00778061 0.00899259
atom 4 type 1 force = 0.00526446 -0.00133429 0.00208271
atom 5 type 1 force = -0.00912538 -0.00778080 -0.00899245
atom 6 type 1 force = 0.00526404 -0.00133393 -0.00208253
atom 7 type 2 force = 0.00128753 -0.02913675 -0.00000056
atom 8 type 2 force = -0.00733304 0.10643030 -0.00000064
atom 9 type 2 force = 0.06479524 0.03850708 0.00000137
atom 10 type 2 force = -0.04548527 -0.10139217 -0.00000057
Total force = 0.175689 Total SCF correction = 0.000041
Entering Dynamics: iteration = 5
time = 0.0036 pico-seconds
Constrained forces (Ry/au):
atom 1 type 1 force = -0.00087019 0.00727371 0.00000007
atom 2 type 1 force = -0.00467213 -0.00345253 -0.00000000
atom 3 type 1 force = -0.00912526 -0.00778061 0.00899259
atom 4 type 1 force = 0.00526446 -0.00133429 0.00208271
atom 5 type 1 force = -0.00912538 -0.00778080 -0.00899245
atom 6 type 1 force = 0.00526404 -0.00133393 -0.00208253
atom 7 type 2 force = 0.00446712 0.00297713 -0.00000047
atom 8 type 2 force = 0.00378797 0.00419828 -0.00000056
atom 9 type 2 force = 0.00252966 0.00317285 0.00000101
atom 10 type 2 force = 0.00247972 0.00406019 -0.00000038
Total force = 0.026539
ATOMIC_POSITIONS (angstrom)
H -2.148660045 2.328319952 -0.000004852
H 2.151479206 2.232364738 0.000002423
H -1.862702242 -1.769139208 1.269185222
H 1.864014688 -1.692664783 1.251889392
H -1.862680815 -1.769126253 -1.269208989
H 1.864027396 -1.692667879 -1.251870553
Si -1.085256775 1.230149041 0.000001675
Si 1.086418944 1.104316312 0.000004880
Si -1.339037318 -1.164167370 -0.000006195
Si 1.332396962 -1.007428548 0.000006998
kinetic energy (Ekin) = 0.00530435 Ry
temperature = 69.79075519 K
Ekin + Etot (const) = -37.90514325 Ry
MEAN-FORCE ESTIMATE 0.157535 -0.430969 0.489113
calculation of the mean force
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 62.88 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 6.0
total cpu time spent up to now is 63.04 secs
total energy = -37.90155129 Ry
Harris-Foulkes estimate = -37.90735187 Ry
estimated scf accuracy < 0.01101636 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 5.01E-05, avg # of iterations = 3.0
total cpu time spent up to now is 63.15 secs
total energy = -37.90372538 Ry
Harris-Foulkes estimate = -37.90417967 Ry
estimated scf accuracy < 0.00103073 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 4.69E-06, avg # of iterations = 4.0
total cpu time spent up to now is 63.26 secs
total energy = -37.90393968 Ry
Harris-Foulkes estimate = -37.90398647 Ry
estimated scf accuracy < 0.00013146 Ry
iteration # 4 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 5.98E-07, avg # of iterations = 3.0
total cpu time spent up to now is 63.36 secs
total energy = -37.90396200 Ry
Harris-Foulkes estimate = -37.90396338 Ry
estimated scf accuracy < 0.00001205 Ry
iteration # 5 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 5.48E-08, avg # of iterations = 3.0
total cpu time spent up to now is 63.45 secs
total energy = -37.90396339 Ry
Harris-Foulkes estimate = -37.90396314 Ry
estimated scf accuracy < 0.00000193 Ry
iteration # 6 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 8.75E-09, avg # of iterations = 2.0
total cpu time spent up to now is 63.55 secs
total energy = -37.90396354 Ry
Harris-Foulkes estimate = -37.90396355 Ry
estimated scf accuracy < 0.00000022 Ry
iteration # 7 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.02E-09, avg # of iterations = 2.0
total cpu time spent up to now is 63.63 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.4094 -10.3772 -9.9296 -8.4060 -7.0881 -6.5517 -5.9281 -5.2650
-4.7644 -4.0926 -3.0297
! total energy = -37.90396355 Ry
Harris-Foulkes estimate = -37.90396357 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00088841 0.00809676 0.00000010
atom 2 type 1 force = -0.00459628 -0.00338477 0.00000011
atom 3 type 1 force = -0.00990276 -0.00844385 0.00983963
atom 4 type 1 force = 0.00570594 -0.00112565 0.00227476
atom 5 type 1 force = -0.00990340 -0.00844447 -0.00984140
atom 6 type 1 force = 0.00570554 -0.00112514 -0.00227387
atom 7 type 2 force = 0.00083115 -0.03369779 -0.00000009
atom 8 type 2 force = -0.00896065 0.11481040 -0.00000027
atom 9 type 2 force = 0.06941819 0.04371273 0.00000188
atom 10 type 2 force = -0.04740933 -0.11039822 -0.00000085
Total force = 0.190453 Total SCF correction = 0.000094
Constrained forces (Ry/au):
atom 1 type 1 force = -0.00088841 0.00809676 0.00000010
atom 2 type 1 force = -0.00459628 -0.00338477 0.00000011
atom 3 type 1 force = -0.00990276 -0.00844385 0.00983963
atom 4 type 1 force = 0.00570594 -0.00112565 0.00227476
atom 5 type 1 force = -0.00990340 -0.00844447 -0.00984140
atom 6 type 1 force = 0.00570554 -0.00112514 -0.00227387
atom 7 type 2 force = 0.00472631 0.00305144 0.00000003
atom 8 type 2 force = 0.00393159 0.00412921 -0.00000016
atom 9 type 2 force = 0.00263125 0.00327350 0.00000145
atom 10 type 2 force = 0.00259021 0.00397297 -0.00000065
Total force = 0.028524
Damped Dynamics Calculation
Entering Dynamics: iteration = 1
ATOMIC_POSITIONS (angstrom)
H -2.148776101 2.329377657 -0.000004839
H 2.150878779 2.231922575 0.000002437
H -1.863995871 -1.770242255 1.270470604
H 1.864760074 -1.692811830 1.252186552
H -1.863974527 -1.770229381 -1.270494602
H 1.864772729 -1.692814860 -1.252167596
Si -1.084639362 1.230547660 0.000001679
Si 1.086932540 1.104855724 0.000004859
Si -1.338693590 -1.163739742 -0.000006005
Si 1.332735329 -1.006909547 0.000006913
MEAN-FORCE ESTIMATE 0.009239 -0.027857 0.015750
Check: negative starting charge= -0.006203
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge= -0.006208
negative rho (up, down): 0.141E-06 0.000E+00
total cpu time spent up to now is 63.77 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.59E-09, avg # of iterations = 3.0
total cpu time spent up to now is 63.95 secs
total energy = -37.90415606 Ry
Harris-Foulkes estimate = -37.90415635 Ry
estimated scf accuracy < 0.00000240 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.09E-08, avg # of iterations = 2.0
total cpu time spent up to now is 64.04 secs
total energy = -37.90415639 Ry
Harris-Foulkes estimate = -37.90415627 Ry
estimated scf accuracy < 0.00000041 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.86E-09, avg # of iterations = 2.0
total cpu time spent up to now is 64.12 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.4090 -10.3730 -9.9268 -8.4051 -7.0891 -6.5449 -5.9226 -5.2652
-4.7658 -4.0930 -3.0304
! total energy = -37.90415646 Ry
Harris-Foulkes estimate = -37.90415641 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00052187 0.00771619 0.00000009
atom 2 type 1 force = -0.00411275 -0.00287285 0.00000009
atom 3 type 1 force = -0.00938264 -0.00783975 0.00872056
atom 4 type 1 force = 0.00554817 -0.00093791 0.00199266
atom 5 type 1 force = -0.00938312 -0.00784032 -0.00872199
atom 6 type 1 force = 0.00554786 -0.00093749 -0.00199199
atom 7 type 2 force = 0.00034159 -0.03336122 -0.00000016
atom 8 type 2 force = -0.00934801 0.11427377 -0.00000029
atom 9 type 2 force = 0.06846532 0.04258590 0.00000166
atom 10 type 2 force = -0.04715456 -0.11078631 -0.00000064
Total force = 0.189379 Total SCF correction = 0.000110
Constrained forces (Ry/au):
atom 1 type 1 force = -0.00052187 0.00771619 0.00000009
atom 2 type 1 force = -0.00411275 -0.00287285 0.00000009
atom 3 type 1 force = -0.00938264 -0.00783975 0.00872056
atom 4 type 1 force = 0.00554817 -0.00093791 0.00199266
atom 5 type 1 force = -0.00938312 -0.00784032 -0.00872199
atom 6 type 1 force = 0.00554786 -0.00093749 -0.00199199
atom 7 type 2 force = 0.00416644 0.00268529 -0.00000005
atom 8 type 2 force = 0.00352880 0.00364526 -0.00000018
atom 9 type 2 force = 0.00232275 0.00288093 0.00000125
atom 10 type 2 force = 0.00228637 0.00350065 -0.00000044
Total force = 0.026246
Entering Dynamics: iteration = 2
<vel(dt)|acc(dt)> = 0.98999786
ATOMIC_POSITIONS (angstrom)
H -2.148603350 2.334173860 -0.000004791
H 2.148731817 2.230676923 0.000002469
H -1.869744227 -1.774798091 1.274886106
H 1.868377696 -1.693188424 1.253157002
H -1.869722985 -1.774785528 -1.274910596
H 1.868390267 -1.693191306 -1.253137895
Si -1.082566538 1.231875873 0.000001534
Si 1.088792281 1.106677851 0.000004695
Si -1.337532721 -1.162314410 -0.000005436
Si 1.333877761 -1.005170748 0.000006914
MEAN-FORCE ESTIMATE 0.012201 -0.037134 0.020904
Check: negative starting charge= -0.006208
first order charge density extrapolation
Check: negative starting charge= -0.006216
negative rho (up, down): 0.127E-04 0.000E+00
first order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 64.28 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 9.20E-08, avg # of iterations = 2.0
negative rho (up, down): 0.206E-05 0.000E+00
total cpu time spent up to now is 64.46 secs
total energy = -37.90478297 Ry
Harris-Foulkes estimate = -37.90478695 Ry
estimated scf accuracy < 0.00002273 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.03E-07, avg # of iterations = 3.0
negative rho (up, down): 0.218E-06 0.000E+00
total cpu time spent up to now is 64.56 secs
total energy = -37.90478639 Ry
Harris-Foulkes estimate = -37.90478588 Ry
estimated scf accuracy < 0.00000435 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.98E-08, avg # of iterations = 3.0
total cpu time spent up to now is 64.65 secs
total energy = -37.90478745 Ry
Harris-Foulkes estimate = -37.90478687 Ry
estimated scf accuracy < 0.00000119 Ry
iteration # 4 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 5.39E-09, avg # of iterations = 2.0
total cpu time spent up to now is 64.73 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.4086 -10.3582 -9.9168 -8.4020 -7.0937 -6.5186 -5.9013 -5.2668
-4.7714 -4.0958 -3.0338
! total energy = -37.90478765 Ry
Harris-Foulkes estimate = -37.90478754 Ry
estimated scf accuracy < 0.00000008 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00084728 0.00626900 0.00000009
atom 2 type 1 force = -0.00248228 -0.00117198 0.00000006
atom 3 type 1 force = -0.00746790 -0.00561021 0.00474438
atom 4 type 1 force = 0.00495293 -0.00022191 0.00094432
atom 5 type 1 force = -0.00746809 -0.00561056 -0.00474510
atom 6 type 1 force = 0.00495261 -0.00022148 -0.00094388
atom 7 type 2 force = -0.00134404 -0.03195930 0.00000012
atom 8 type 2 force = -0.01072938 0.11239427 -0.00000019
atom 9 type 2 force = 0.06481786 0.03830472 0.00000067
atom 10 type 2 force = -0.04607900 -0.11217254 -0.00000047
Total force = 0.185643 Total SCF correction = 0.000124
Constrained forces (Ry/au):
atom 1 type 1 force = 0.00084728 0.00626900 0.00000009
atom 2 type 1 force = -0.00248228 -0.00117198 0.00000006
atom 3 type 1 force = -0.00746790 -0.00561021 0.00474438
atom 4 type 1 force = 0.00495293 -0.00022191 0.00094432
atom 5 type 1 force = -0.00746809 -0.00561056 -0.00474510
atom 6 type 1 force = 0.00495261 -0.00022148 -0.00094388
atom 7 type 2 force = 0.00220343 0.00135221 0.00000022
atom 8 type 2 force = 0.00209018 0.00193085 -0.00000007
atom 9 type 2 force = 0.00119666 0.00145942 0.00000029
atom 10 type 2 force = 0.00117517 0.00182466 -0.00000031
Total force = 0.018468
Entering Dynamics: iteration = 3
<vel(dt)|acc(dt)> = 0.98784451
ATOMIC_POSITIONS (angstrom)
H -2.147071425 2.342811676 -0.000004685
H 2.145662655 2.229517351 0.000002523
H -1.879956649 -1.782281589 1.280624235
H 1.875322514 -1.693346200 1.254258548
H -1.879935445 -1.782269487 -1.280649278
H 1.875334816 -1.693348680 -1.254239184
Si -1.079947535 1.233477627 0.000001598
Si 1.091406900 1.108984872 0.000004505
Si -1.336100238 -1.160585823 -0.000005132
Si 1.335284409 -1.003003747 0.000006870
MEAN-FORCE ESTIMATE 0.013338 -0.041751 0.023200
Check: negative starting charge= -0.006216
second order charge density extrapolation
Check: negative starting charge= -0.006210
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 64.90 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.53E-08, avg # of iterations = 1.0
total cpu time spent up to now is 65.08 secs
total energy = -37.90541105 Ry
Harris-Foulkes estimate = -37.90542016 Ry
estimated scf accuracy < 0.00001707 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 7.76E-08, avg # of iterations = 3.0
total cpu time spent up to now is 65.19 secs
total energy = -37.90541526 Ry
Harris-Foulkes estimate = -37.90541756 Ry
estimated scf accuracy < 0.00000626 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 2.84E-08, avg # of iterations = 3.0
total cpu time spent up to now is 65.27 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.4072 -10.3370 -9.9011 -8.3951 -7.0991 -6.4790 -5.8675 -5.2672
-4.7798 -4.1032 -3.0379
! total energy = -37.90541632 Ry
Harris-Foulkes estimate = -37.90541633 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00282263 0.00407341 -0.00000040
atom 2 type 1 force = -0.00030025 0.00105657 -0.00000052
atom 3 type 1 force = -0.00468119 -0.00241643 -0.00070803
atom 4 type 1 force = 0.00403492 0.00081536 -0.00054556
atom 5 type 1 force = -0.00468437 -0.00241792 0.00070927
atom 6 type 1 force = 0.00403367 0.00081589 0.00054326
atom 7 type 2 force = -0.00364236 -0.02975521 0.00000137
atom 8 type 2 force = -0.01273800 0.10990854 -0.00000060
atom 9 type 2 force = 0.05944228 0.03211991 0.00000411
atom 10 type 2 force = -0.04428733 -0.11420012 -0.00000290
Total force = 0.181179 Total SCF correction = 0.000088
Constrained forces (Ry/au):
atom 1 type 1 force = 0.00282263 0.00407341 -0.00000040
atom 2 type 1 force = -0.00030025 0.00105657 -0.00000052
atom 3 type 1 force = -0.00468119 -0.00241643 -0.00070803
atom 4 type 1 force = 0.00403492 0.00081536 -0.00054556
atom 5 type 1 force = -0.00468437 -0.00241792 0.00070927
atom 6 type 1 force = 0.00403367 0.00081589 0.00054326
atom 7 type 2 force = -0.00051018 -0.00048111 0.00000145
atom 8 type 2 force = 0.00000579 -0.00045317 -0.00000048
atom 9 type 2 force = -0.00036046 -0.00049713 0.00000378
atom 10 type 2 force = -0.00036056 -0.00049548 -0.00000277
Total force = 0.010874
Entering Dynamics: iteration = 4
<vel(dt)|acc(dt)> = 0.97528354
ATOMIC_POSITIONS (angstrom)
H -2.142880289 2.354356021 -0.000005054
H 2.142713626 2.229583345 0.000001976
H -1.893477567 -1.791159965 1.284843972
H 1.885381668 -1.692649974 1.254648478
H -1.893460020 -1.791149944 -1.284868098
H 1.885392375 -1.692651567 -1.254631533
Si -1.078214846 1.234368494 0.000003210
Si 1.093649887 1.110505794 0.000003779
Si -1.335233629 -1.159602496 -0.000000459
Si 1.336128797 -1.001643707 0.000003730
MEAN-FORCE ESTIMATE 0.013615 -0.044510 0.024237
Check: negative starting charge= -0.006210
second order charge density extrapolation
Check: negative starting charge= -0.006189
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 65.44 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.64E-08, avg # of iterations = 4.0
total cpu time spent up to now is 65.66 secs
total energy = -37.90575116 Ry
Harris-Foulkes estimate = -37.90575510 Ry
estimated scf accuracy < 0.00000778 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 3.54E-08, avg # of iterations = 3.0
total cpu time spent up to now is 65.77 secs
total energy = -37.90575304 Ry
Harris-Foulkes estimate = -37.90575419 Ry
estimated scf accuracy < 0.00000322 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.46E-08, avg # of iterations = 3.0
total cpu time spent up to now is 65.85 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.4065 -10.3185 -9.8857 -8.3867 -7.1046 -6.4386 -5.8311 -5.2669
-4.7893 -4.1183 -3.0416
! total energy = -37.90575358 Ry
Harris-Foulkes estimate = -37.90575357 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00463975 0.00165507 0.00000021
atom 2 type 1 force = 0.00131224 0.00260574 0.00000030
atom 3 type 1 force = -0.00178922 0.00080820 -0.00572024
atom 4 type 1 force = 0.00292898 0.00175711 -0.00190978
atom 5 type 1 force = -0.00178901 0.00080729 0.00572588
atom 6 type 1 force = 0.00292903 0.00175721 0.00190694
atom 7 type 2 force = -0.00537613 -0.02732222 -0.00000067
atom 8 type 2 force = -0.01454075 0.10807660 -0.00000130
atom 9 type 2 force = 0.05390161 0.02592818 -0.00000114
atom 10 type 2 force = -0.04221651 -0.11607318 -0.00000018
Total force = 0.177868 Total SCF correction = 0.000073
Constrained forces (Ry/au):
atom 1 type 1 force = 0.00463975 0.00165507 0.00000021
atom 2 type 1 force = 0.00131224 0.00260574 0.00000030
atom 3 type 1 force = -0.00178922 0.00080820 -0.00572024
atom 4 type 1 force = 0.00292898 0.00175711 -0.00190978
atom 5 type 1 force = -0.00178901 0.00080729 0.00572588
atom 6 type 1 force = 0.00292903 0.00175721 0.00190694
atom 7 type 2 force = -0.00268126 -0.00222116 -0.00000063
atom 8 type 2 force = -0.00185435 -0.00243017 -0.00000130
atom 9 type 2 force = -0.00185160 -0.00231024 -0.00000126
atom 10 type 2 force = -0.00184457 -0.00242905 -0.00000010
Total force = 0.013272
Entering Dynamics: iteration = 5
<vel(dt)|acc(dt)> = 0.89131163
ATOMIC_POSITIONS (angstrom)
H -2.134216478 2.366024586 -0.000005065
H 2.141598634 2.232458526 0.000001938
H -1.906989273 -1.797857850 1.282195733
H 1.897181012 -1.690133531 1.252894225
H -1.906974138 -1.797850482 -1.282212698
H 1.897190587 -1.690134314 -1.252882328
Si -1.079642501 1.232697112 0.000003631
Si 1.093545425 1.109163880 0.000001694
Si -1.336521714 -1.161289358 0.000001534
Si 1.334828447 -1.003122569 0.000001336
MEAN-FORCE ESTIMATE 0.013449 -0.046361 0.024627
Check: negative starting charge= -0.006189
second order charge density extrapolation
Check: negative starting charge= -0.006170
negative rho (up, down): 0.277E-05 0.000E+00
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 66.02 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.35E-08, avg # of iterations = 3.0
negative rho (up, down): 0.414E-06 0.000E+00
total cpu time spent up to now is 66.24 secs
total energy = -37.90612972 Ry
Harris-Foulkes estimate = -37.90613214 Ry
estimated scf accuracy < 0.00000767 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 3.49E-08, avg # of iterations = 3.0
negative rho (up, down): 0.564E-07 0.000E+00
total cpu time spent up to now is 66.34 secs
total energy = -37.90613151 Ry
Harris-Foulkes estimate = -37.90613203 Ry
estimated scf accuracy < 0.00000223 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.02E-08, avg # of iterations = 3.0
total cpu time spent up to now is 66.44 secs
total energy = -37.90613218 Ry
Harris-Foulkes estimate = -37.90613192 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 4 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 6.07E-10, avg # of iterations = 3.0
total cpu time spent up to now is 66.53 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.4048 -10.3149 -9.8787 -8.3776 -7.1059 -6.4168 -5.8116 -5.2619
-4.7948 -4.1421 -3.0404
! total energy = -37.90613228 Ry
Harris-Foulkes estimate = -37.90613220 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00505764 0.00017549 0.00000037
atom 2 type 1 force = 0.00055565 0.00150400 -0.00000018
atom 3 type 1 force = -0.00039395 0.00215508 -0.00685911
atom 4 type 1 force = 0.00207959 0.00199183 -0.00220913
atom 5 type 1 force = -0.00039318 0.00215640 0.00686272
atom 6 type 1 force = 0.00207988 0.00199104 0.00220735
atom 7 type 2 force = -0.00502048 -0.02571650 -0.00000039
atom 8 type 2 force = -0.01465559 0.10895126 0.00000033
atom 9 type 2 force = 0.05121776 0.02334846 -0.00000397
atom 10 type 2 force = -0.04052732 -0.11655706 0.00000201
Total force = 0.176993 Total SCF correction = 0.000050
Constrained forces (Ry/au):
atom 1 type 1 force = 0.00505764 0.00017549 0.00000037
atom 2 type 1 force = 0.00055565 0.00150400 -0.00000018
atom 3 type 1 force = -0.00039395 0.00215508 -0.00685911
atom 4 type 1 force = 0.00207959 0.00199183 -0.00220913
atom 5 type 1 force = -0.00039318 0.00215640 0.00686272
atom 6 type 1 force = 0.00207988 0.00199104 0.00220735
atom 7 type 2 force = -0.00254821 -0.00267618 -0.00000037
atom 8 type 2 force = -0.00195024 -0.00227633 0.00000031
atom 9 type 2 force = -0.00223178 -0.00271014 -0.00000399
atom 10 type 2 force = -0.00225540 -0.00231119 0.00000202
Total force = 0.014271
Entering Dynamics: iteration = 6
<vel(dt)|acc(dt)> = 0.98032970
ATOMIC_POSITIONS (angstrom)
H -2.117711714 2.383073047 -0.000004858
H 2.140124698 2.237474992 0.000001509
H -1.926949854 -1.805937627 1.273173147
H 1.915922116 -1.684941998 1.248666569
H -1.926938079 -1.805932739 -1.273177780
H 1.915930105 -1.684942333 -1.248663221
Si -1.083510699 1.228227391 0.000004346
Si 1.092007754 1.105624137 -0.000000671
Si -1.340090726 -1.165790639 0.000001543
Si 1.331216401 -1.006898232 -0.000000584
MEAN-FORCE ESTIMATE 0.013183 -0.047735 0.024756
Check: negative starting charge= -0.006170
second order charge density extrapolation
Check: negative starting charge= -0.006172
negative rho (up, down): 0.301E-05 0.000E+00
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 66.70 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.49E-08, avg # of iterations = 3.0
negative rho (up, down): 0.599E-06 0.000E+00
total cpu time spent up to now is 66.93 secs
total energy = -37.90668744 Ry
Harris-Foulkes estimate = -37.90668736 Ry
estimated scf accuracy < 0.00000330 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.50E-08, avg # of iterations = 3.0
negative rho (up, down): 0.184E-06 0.000E+00
total cpu time spent up to now is 67.04 secs
total energy = -37.90668843 Ry
Harris-Foulkes estimate = -37.90668843 Ry
estimated scf accuracy < 0.00000124 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 5.65E-09, avg # of iterations = 3.0
total cpu time spent up to now is 67.13 secs
total energy = -37.90668904 Ry
Harris-Foulkes estimate = -37.90668862 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 4 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 5.85E-10, avg # of iterations = 1.0
total cpu time spent up to now is 67.21 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.4028 -10.3206 -9.8755 -8.3669 -7.1082 -6.3971 -5.7943 -5.2527
-4.8001 -4.1836 -3.0360
! total energy = -37.90668909 Ry
Harris-Foulkes estimate = -37.90668905 Ry
estimated scf accuracy < 9.0E-09 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00475291 -0.00144315 0.00000021
atom 2 type 1 force = -0.00146321 -0.00116722 -0.00000002
atom 3 type 1 force = 0.00061649 0.00283518 -0.00584718
atom 4 type 1 force = 0.00089977 0.00187180 -0.00199752
atom 5 type 1 force = 0.00061588 0.00283505 0.00584729
atom 6 type 1 force = 0.00089955 0.00187173 0.00199724
atom 7 type 2 force = -0.00323887 -0.02374155 -0.00000045
atom 8 type 2 force = -0.01426210 0.11127686 -0.00000029
atom 9 type 2 force = 0.04933368 0.02211854 -0.00000029
atom 10 type 2 force = -0.03815410 -0.11645723 0.00000101
Total force = 0.176723 Total SCF correction = 0.000047
Constrained forces (Ry/au):
atom 1 type 1 force = 0.00475291 -0.00144315 0.00000021
atom 2 type 1 force = -0.00146321 -0.00116722 -0.00000002
atom 3 type 1 force = 0.00061649 0.00283518 -0.00584718
atom 4 type 1 force = 0.00089977 0.00187180 -0.00199752
atom 5 type 1 force = 0.00061588 0.00283505 0.00584729
atom 6 type 1 force = 0.00089955 0.00187173 0.00199724
atom 7 type 2 force = -0.00094272 -0.00231740 -0.00000042
atom 8 type 2 force = -0.00153596 -0.00111146 -0.00000029
atom 9 type 2 force = -0.00188991 -0.00221588 -0.00000028
atom 10 type 2 force = -0.00195279 -0.00115865 0.00000097
Total force = 0.012389
Entering Dynamics: iteration = 7
<vel(dt)|acc(dt)> = 0.98541174
ATOMIC_POSITIONS (angstrom)
H -2.093732478 2.401754157 -0.000004583
H 2.137001824 2.242267233 0.000001176
H -1.949924124 -1.812795457 1.257098918
H 1.938834475 -1.677042250 1.241786489
H -1.949917915 -1.812795151 -1.257088776
H 1.938840001 -1.677041501 -1.241793845
Si -1.088895941 1.220827719 0.000004830
Si 1.088643768 1.100368182 -0.000004653
Si -1.346024874 -1.173131342 0.000003932
Si 1.325175265 -1.012455589 -0.000003486
MEAN-FORCE ESTIMATE 0.012882 -0.048837 0.024725
Check: negative starting charge= -0.006172
second order charge density extrapolation
Check: negative starting charge= -0.006184
negative rho (up, down): 0.539E-05 0.000E+00
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 67.37 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.14E-08, avg # of iterations = 4.0
negative rho (up, down): 0.116E-05 0.000E+00
total cpu time spent up to now is 67.64 secs
total energy = -37.90709354 Ry
Harris-Foulkes estimate = -37.90709222 Ry
estimated scf accuracy < 0.00000261 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.19E-08, avg # of iterations = 3.0
negative rho (up, down): 0.225E-06 0.000E+00
total cpu time spent up to now is 67.74 secs
total energy = -37.90709446 Ry
Harris-Foulkes estimate = -37.90709393 Ry
estimated scf accuracy < 0.00000067 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 3.04E-09, avg # of iterations = 3.0
total cpu time spent up to now is 67.83 secs
total energy = -37.90709499 Ry
Harris-Foulkes estimate = -37.90709455 Ry
estimated scf accuracy < 0.00000020 Ry
iteration # 4 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 8.93E-10, avg # of iterations = 3.0
total cpu time spent up to now is 67.91 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.4027 -10.3393 -9.8811 -8.3598 -7.1142 -6.3862 -5.7845 -5.2409
-4.8030 -4.2373 -3.0295
! total energy = -37.90709507 Ry
Harris-Foulkes estimate = -37.90709501 Ry
estimated scf accuracy < 0.00000001 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00343766 -0.00259980 0.00000030
atom 2 type 1 force = -0.00378869 -0.00428754 -0.00000019
atom 3 type 1 force = 0.00048998 0.00209958 -0.00165549
atom 4 type 1 force = -0.00037765 0.00131016 -0.00107483
atom 5 type 1 force = 0.00048860 0.00209877 0.00165383
atom 6 type 1 force = -0.00037849 0.00131056 0.00107576
atom 7 type 2 force = -0.00055471 -0.02189134 -0.00000057
atom 8 type 2 force = -0.01361336 0.11389350 0.00000027
atom 9 type 2 force = 0.04968591 0.02368317 0.00000114
atom 10 type 2 force = -0.03538924 -0.11561705 -0.00000021
Total force = 0.177082 Total SCF correction = 0.000031
Constrained forces (Ry/au):
atom 1 type 1 force = 0.00343766 -0.00259980 0.00000030
atom 2 type 1 force = -0.00378869 -0.00428754 -0.00000019
atom 3 type 1 force = 0.00048998 0.00209958 -0.00165549
atom 4 type 1 force = -0.00037765 0.00131016 -0.00107483
atom 5 type 1 force = 0.00048860 0.00209877 0.00165383
atom 6 type 1 force = -0.00037849 0.00131056 0.00107576
atom 7 type 2 force = 0.00172696 -0.00064820 -0.00000057
atom 8 type 2 force = -0.00092362 0.00054207 0.00000033
atom 9 type 2 force = -0.00030627 -0.00042981 0.00000126
atom 10 type 2 force = -0.00036847 0.00060422 -0.00000041
Total force = 0.008800
Entering Dynamics: iteration = 8
<vel(dt)|acc(dt)> = 0.71601866
ATOMIC_POSITIONS (angstrom)
H -2.069258212 2.400162178 -0.000003463
H 2.125623312 2.233140753 0.000000709
H -1.956573845 -1.806157508 1.238707604
H 1.947665074 -1.668027207 1.233554192
H -1.956574785 -1.806163056 -1.238691657
H 1.947666757 -1.668024453 -1.233565705
Si -1.088625949 1.213381771 0.000002802
Si 1.081906154 1.097152093 -0.000006662
Si -1.351400401 -1.179964181 0.000009125
Si 1.319571896 -1.015544390 -0.000006943
MEAN-FORCE ESTIMATE 0.012637 -0.049747 0.024633
Check: negative starting charge= -0.006184
second order charge density extrapolation
Check: negative starting charge= -0.006237
negative rho (up, down): 0.302E-03 0.000E+00
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 68.08 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.0
negative rho (up, down): 0.940E-04 0.000E+00
total cpu time spent up to now is 68.25 secs
total energy = -37.90700832 Ry
Harris-Foulkes estimate = -37.90699156 Ry
estimated scf accuracy < 0.00005103 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 2.32E-07, avg # of iterations = 3.0
negative rho (up, down): 0.336E-04 0.000E+00
total cpu time spent up to now is 68.35 secs
total energy = -37.90702602 Ry
Harris-Foulkes estimate = -37.90701800 Ry
estimated scf accuracy < 0.00001465 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 6.66E-08, avg # of iterations = 3.0
negative rho (up, down): 0.108E-05 0.000E+00
total cpu time spent up to now is 68.45 secs
total energy = -37.90703765 Ry
Harris-Foulkes estimate = -37.90702791 Ry
estimated scf accuracy < 0.00000383 Ry
iteration # 4 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.74E-08, avg # of iterations = 2.0
total cpu time spent up to now is 68.54 secs
total energy = -37.90703893 Ry
Harris-Foulkes estimate = -37.90703788 Ry
estimated scf accuracy < 0.00000024 Ry
iteration # 5 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.10E-09, avg # of iterations = 4.0
total cpu time spent up to now is 68.63 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.4172 -10.3796 -9.9178 -8.3909 -7.1360 -6.4186 -5.8148 -5.2287
-4.8078 -4.2617 -3.0313
! total energy = -37.90703903 Ry
Harris-Foulkes estimate = -37.90703898 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00093171 0.00102905 0.00000029
atom 2 type 1 force = -0.00130379 -0.00162404 -0.00000028
atom 3 type 1 force = -0.00318739 -0.00224677 0.00765780
atom 4 type 1 force = 0.00014174 -0.00044284 0.00192116
atom 5 type 1 force = -0.00318656 -0.00224538 -0.00765583
atom 6 type 1 force = 0.00014167 -0.00044358 -0.00192259
atom 7 type 2 force = 0.00000649 -0.02444916 0.00000051
atom 8 type 2 force = -0.01271562 0.11083954 0.00000105
atom 9 type 2 force = 0.05717062 0.03229651 -0.00000394
atom 10 type 2 force = -0.03613544 -0.11271334 0.00000182
Total force = 0.177562 Total SCF correction = 0.000176
Constrained forces (Ry/au):
atom 1 type 1 force = -0.00093171 0.00102905 0.00000029
atom 2 type 1 force = -0.00130379 -0.00162404 -0.00000028
atom 3 type 1 force = -0.00318739 -0.00224677 0.00765780
atom 4 type 1 force = 0.00014174 -0.00044284 0.00192116
atom 5 type 1 force = -0.00318656 -0.00224538 -0.00765583
atom 6 type 1 force = 0.00014167 -0.00044358 -0.00192259
atom 7 type 2 force = 0.00294689 0.00233199 0.00000044
atom 8 type 2 force = -0.00029938 0.00046713 0.00000104
atom 9 type 2 force = 0.00279238 0.00234895 -0.00000356
atom 10 type 2 force = 0.00288616 0.00082549 0.00000153
Total force = 0.014089
Entering Dynamics: iteration = 9
<vel(dt)|acc(dt)> = -0.87513240
ATOMIC_POSITIONS (angstrom)
H -2.071467248 2.399481548 -0.000003462
H 2.125647634 2.232617075 0.000000678
H -1.955809276 -1.806515103 1.241548085
H 1.946278710 -1.668831153 1.234521452
H -1.955809596 -1.806519958 -1.241533246
H 1.946280618 -1.668828628 -1.234532238
Si -1.087672578 1.214445909 0.000002902
Si 1.082420261 1.097825517 -0.000006139
Si -1.350430702 -1.178901836 0.000008359
Si 1.320562179 -1.014817369 -0.000006389
MEAN-FORCE ESTIMATE 0.012721 -0.050326 0.024747
Check: negative starting charge= -0.006237
second order charge density extrapolation
Check: negative starting charge= -0.006242
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 68.80 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.42E-08, avg # of iterations = 3.0
total cpu time spent up to now is 69.06 secs
total energy = -37.90714089 Ry
Harris-Foulkes estimate = -37.90714140 Ry
estimated scf accuracy < 0.00000174 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 7.93E-09, avg # of iterations = 3.0
total cpu time spent up to now is 69.16 secs
total energy = -37.90714121 Ry
Harris-Foulkes estimate = -37.90714134 Ry
estimated scf accuracy < 0.00000059 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 2.69E-09, avg # of iterations = 3.0
total cpu time spent up to now is 69.24 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.4173 -10.3738 -9.9153 -8.3905 -7.1357 -6.4145 -5.8117 -5.2301
-4.8084 -4.2577 -3.0327
! total energy = -37.90714134 Ry
Harris-Foulkes estimate = -37.90714130 Ry
estimated scf accuracy < 0.00000009 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00059090 0.00084557 0.00000032
atom 2 type 1 force = -0.00091770 -0.00116161 -0.00000020
atom 3 type 1 force = -0.00259391 -0.00159286 0.00620018
atom 4 type 1 force = 0.00014051 -0.00028826 0.00163925
atom 5 type 1 force = -0.00259337 -0.00159215 -0.00619821
atom 6 type 1 force = 0.00014017 -0.00028879 -0.00164023
atom 7 type 2 force = -0.00062718 -0.02436316 -0.00000038
atom 8 type 2 force = -0.01277337 0.11041385 0.00000042
atom 9 type 2 force = 0.05601278 0.03100962 -0.00000262
atom 10 type 2 force = -0.03619704 -0.11298220 0.00000147
Total force = 0.176711 Total SCF correction = 0.000132
Constrained forces (Ry/au):
atom 1 type 1 force = -0.00059090 0.00084557 0.00000032
atom 2 type 1 force = -0.00091770 -0.00116161 -0.00000020
atom 3 type 1 force = -0.00259391 -0.00159286 0.00620018
atom 4 type 1 force = 0.00014051 -0.00028826 0.00163925
atom 5 type 1 force = -0.00259337 -0.00159215 -0.00619821
atom 6 type 1 force = 0.00014017 -0.00028879 -0.00164023
atom 7 type 2 force = 0.00224055 0.00175767 -0.00000044
atom 8 type 2 force = -0.00034206 0.00013125 0.00000041
atom 9 type 2 force = 0.00221747 0.00176020 -0.00000228
atom 10 type 2 force = 0.00229925 0.00042898 0.00000120
Total force = 0.011223
Entering Dynamics: iteration = 10
<vel(dt)|acc(dt)> = 0.98298324
ATOMIC_POSITIONS (angstrom)
H -2.074922026 2.398905876 -0.000003318
H 2.125649964 2.231806606 0.000000614
H -1.955336203 -1.807367932 1.247174005
H 1.944380480 -1.670117164 1.236456603
H -1.955335620 -1.807372061 -1.247160364
H 1.944382358 -1.670115007 -1.236466085
Si -1.085939102 1.216302869 0.000002076
Si 1.083242550 1.098745774 -0.000005746
Si -1.348582215 -1.177057627 0.000007596
Si 1.322459816 -1.013775334 -0.000005381
MEAN-FORCE ESTIMATE 0.012759 -0.050796 0.024816
Check: negative starting charge= -0.006242
second order charge density extrapolation
Check: negative starting charge= -0.006249
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 69.41 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.04E-08, avg # of iterations = 4.0
total cpu time spent up to now is 69.67 secs
total energy = -37.90727668 Ry
Harris-Foulkes estimate = -37.90727819 Ry
estimated scf accuracy < 0.00000333 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.51E-08, avg # of iterations = 3.0
total cpu time spent up to now is 69.78 secs
total energy = -37.90727744 Ry
Harris-Foulkes estimate = -37.90727785 Ry
estimated scf accuracy < 0.00000125 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 5.68E-09, avg # of iterations = 3.0
total cpu time spent up to now is 69.86 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.4170 -10.3614 -9.9090 -8.3869 -7.1339 -6.4048 -5.8033 -5.2317
-4.8086 -4.2508 -3.0354
! total energy = -37.90727767 Ry
Harris-Foulkes estimate = -37.90727764 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00010821 0.00041624 0.00000015
atom 2 type 1 force = -0.00031312 -0.00044925 -0.00000022
atom 3 type 1 force = -0.00136422 -0.00025985 0.00326779
atom 4 type 1 force = 0.00010624 0.00002806 0.00106013
atom 5 type 1 force = -0.00136396 -0.00025944 -0.00326650
atom 6 type 1 force = 0.00010584 0.00002775 -0.00106059
atom 7 type 2 force = -0.00190568 -0.02411446 0.00000011
atom 8 type 2 force = -0.01274397 0.10975522 0.00000062
atom 9 type 2 force = 0.05353909 0.02835680 -0.00000273
atom 10 type 2 force = -0.03616844 -0.11350108 0.00000125
Total force = 0.175165 Total SCF correction = 0.000107
Constrained forces (Ry/au):
atom 1 type 1 force = 0.00010821 0.00041624 0.00000015
atom 2 type 1 force = -0.00031312 -0.00044925 -0.00000022
atom 3 type 1 force = -0.00136422 -0.00025985 0.00326779
atom 4 type 1 force = 0.00010624 0.00002806 0.00106013
atom 5 type 1 force = -0.00136396 -0.00025944 -0.00326650
atom 6 type 1 force = 0.00010584 0.00002775 -0.00106059
atom 7 type 2 force = 0.00080800 0.00061421 0.00000005
atom 8 type 2 force = -0.00026681 -0.00043025 0.00000064
atom 9 type 2 force = 0.00106363 0.00058616 -0.00000243
atom 10 type 2 force = 0.00111619 -0.00027364 0.00000099
Total force = 0.005661
Entering Dynamics: iteration = 11
<vel(dt)|acc(dt)> = 0.95665148
ATOMIC_POSITIONS (angstrom)
H -2.077581446 2.399285944 -0.000003119
H 2.125533055 2.231031244 0.000000314
H -1.956350363 -1.808296006 1.254396631
H 1.943270018 -1.671146140 1.239069091
H -1.956348922 -1.808299311 -1.254383254
H 1.943271372 -1.671144492 -1.239077461
Si -1.084183857 1.218108996 0.000001437
Si 1.084014987 1.099033290 -0.000004759
Si -1.346373077 -1.175301639 0.000004756
Si 1.324748234 -1.013315886 -0.000003634
MEAN-FORCE ESTIMATE 0.012732 -0.051183 0.024826
Check: negative starting charge= -0.006249
second order charge density extrapolation
Check: negative starting charge= -0.006258
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 70.03 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.93E-08, avg # of iterations = 2.0
total cpu time spent up to now is 70.25 secs
total energy = -37.90731628 Ry
Harris-Foulkes estimate = -37.90732305 Ry
estimated scf accuracy < 0.00001303 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 5.92E-08, avg # of iterations = 3.0
total cpu time spent up to now is 70.36 secs
total energy = -37.90731956 Ry
Harris-Foulkes estimate = -37.90732144 Ry
estimated scf accuracy < 0.00000519 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 2.36E-08, avg # of iterations = 3.0
total cpu time spent up to now is 70.45 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.4166 -10.3469 -9.9008 -8.3814 -7.1312 -6.3938 -5.7935 -5.2334
-4.8066 -4.2467 -3.0378
! total energy = -37.90732038 Ry
Harris-Foulkes estimate = -37.90732040 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00088395 -0.00013532 -0.00000072
atom 2 type 1 force = 0.00015869 0.00007566 -0.00000119
atom 3 type 1 force = 0.00023188 0.00141733 -0.00048324
atom 4 type 1 force = 0.00000904 0.00034123 0.00027754
atom 5 type 1 force = 0.00023051 0.00141574 0.00048136
atom 6 type 1 force = 0.00000845 0.00034118 -0.00028049
atom 7 type 2 force = -0.00320606 -0.02374225 0.00000241
atom 8 type 2 force = -0.01254891 0.10937451 0.00000279
atom 9 type 2 force = 0.05023490 0.02494667 0.00000211
atom 10 type 2 force = -0.03600245 -0.11403474 -0.00000057
Total force = 0.173626 Total SCF correction = 0.000112
Constrained forces (Ry/au):
atom 1 type 1 force = 0.00088395 -0.00013532 -0.00000072
atom 2 type 1 force = 0.00015869 0.00007566 -0.00000119
atom 3 type 1 force = 0.00023188 0.00141733 -0.00048324
atom 4 type 1 force = 0.00000904 0.00034123 0.00027754
atom 5 type 1 force = 0.00023051 0.00141574 0.00048136
atom 6 type 1 force = 0.00000845 0.00034118 -0.00028049
atom 7 type 2 force = -0.00069747 -0.00084242 0.00000238
atom 8 type 2 force = 0.00001231 -0.00084574 0.00000285
atom 9 type 2 force = -0.00041935 -0.00087288 0.00000230
atom 10 type 2 force = -0.00041802 -0.00089478 -0.00000078
Total force = 0.003103
Damped Dynamics: convergence achieved in 12 steps
End of damped dynamics calculation
Final energy = -37.9073203783 Ry
CELL_PARAMETERS (alat)
1.000000000 0.000000000 0.000000000
0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 1.000000000
ATOMIC_POSITIONS (angstrom)
H -2.077581446 2.399285944 -0.000003119
H 2.125533055 2.231031244 0.000000314
H -1.956350363 -1.808296006 1.254396631
H 1.943270018 -1.671146140 1.239069091
H -1.956348922 -1.808299311 -1.254383254
H 1.943271372 -1.671144492 -1.239077461
Si -1.084183857 1.218108996 0.000001437
Si 1.084014987 1.099033290 -0.000004759
Si -1.346373077 -1.175301639 0.000004756
Si 1.324748234 -1.013315886 -0.000003634
MEAN-FORCE ESTIMATE 0.012639 -0.051513 0.024771
adiabatic switch of the system to the new coarse-grained positions
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 70.54 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.51E-09, avg # of iterations = 4.0
total cpu time spent up to now is 70.81 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.4165 -10.3466 -9.9005 -8.3810 -7.1310 -6.3932 -5.7928 -5.2333
-4.8065 -4.2462 -3.0378
! total energy = -37.90732039 Ry
Harris-Foulkes estimate = -37.90732042 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00088932 -0.00012769 0.00000023
atom 2 type 1 force = 0.00017793 0.00008831 -0.00000016
atom 3 type 1 force = 0.00022670 0.00141348 -0.00046663
atom 4 type 1 force = 0.00001541 0.00035698 0.00028450
atom 5 type 1 force = 0.00022620 0.00141375 0.00046737
atom 6 type 1 force = 0.00001557 0.00035628 -0.00028536
atom 7 type 2 force = -0.00323015 -0.02375331 0.00000033
atom 8 type 2 force = -0.01256395 0.10933612 -0.00000051
atom 9 type 2 force = 0.05023239 0.02494954 0.00000007
atom 10 type 2 force = -0.03598942 -0.11403347 0.00000016
Total force = 0.173601 Total SCF correction = 0.000129
Molecular Dynamics Calculation
mass H = 1.00
mass Si = 1.00
Time step = 15.00 a.u., 0.7257 femto-seconds
Entering Dynamics: iteration = 1
time = 0.0007 pico-seconds
Constrained forces (Ry/au):
atom 1 type 1 force = 0.00088932 -0.00012769 0.00000023
atom 2 type 1 force = 0.00017793 0.00008831 -0.00000016
atom 3 type 1 force = 0.00022670 0.00141348 -0.00046663
atom 4 type 1 force = 0.00001541 0.00035698 0.00028450
atom 5 type 1 force = 0.00022620 0.00141375 0.00046737
atom 6 type 1 force = 0.00001557 0.00035628 -0.00028536
atom 7 type 2 force = -0.00070926 -0.00074118 0.00000030
atom 8 type 2 force = -0.00006958 -0.00029753 -0.00000045
atom 9 type 2 force = -0.00063211 -0.00099431 0.00000025
atom 10 type 2 force = -0.00014018 -0.00146810 -0.00000005
Total force = 0.003242
ATOMIC_POSITIONS (angstrom)
H -2.077465271 2.399269264 -0.000003089
H 2.125556299 2.231042781 0.000000293
H -1.956320749 -1.808111358 1.254335674
H 1.943272032 -1.671099506 1.239106256
H -1.956319372 -1.808114628 -1.254322200
H 1.943273405 -1.671097949 -1.239114739
Si -1.083944763 1.221040549 0.000001472
Si 1.082110517 1.115625711 -0.000004826
Si -1.352840962 -1.178827014 0.000004812
Si 1.332678865 -1.029771848 -0.000003651
kinetic energy (Ekin) = 0.00000000 Ry
temperature = 0.00000000 K
Ekin + Etot (const) = -37.90732039 Ry
MEAN-FORCE ESTIMATE 0.487485 -0.433795 1.028075
Check: negative starting charge= -0.006258
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge= -0.006226
negative rho (up, down): 0.615E-06 0.000E+00
total cpu time spent up to now is 70.95 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
negative rho (up, down): 0.434E-07 0.000E+00
total cpu time spent up to now is 71.10 secs
total energy = -37.91184301 Ry
Harris-Foulkes estimate = -37.91194085 Ry
estimated scf accuracy < 0.00023748 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.08E-06, avg # of iterations = 3.0
total cpu time spent up to now is 71.20 secs
total energy = -37.91187982 Ry
Harris-Foulkes estimate = -37.91188832 Ry
estimated scf accuracy < 0.00003657 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.66E-07, avg # of iterations = 3.0
total cpu time spent up to now is 71.30 secs
total energy = -37.91188382 Ry
Harris-Foulkes estimate = -37.91188451 Ry
estimated scf accuracy < 0.00000865 Ry
iteration # 4 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 3.93E-08, avg # of iterations = 2.0
total cpu time spent up to now is 71.39 secs
total energy = -37.91188451 Ry
Harris-Foulkes estimate = -37.91188439 Ry
estimated scf accuracy < 0.00000096 Ry
iteration # 5 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 4.35E-09, avg # of iterations = 3.0
total cpu time spent up to now is 71.48 secs
total energy = -37.91188455 Ry
Harris-Foulkes estimate = -37.91188459 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 6 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 6.20E-10, avg # of iterations = 4.0
total cpu time spent up to now is 71.58 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.3537 -10.3325 -9.9283 -8.4154 -7.1201 -6.4198 -5.8366 -5.1838
-4.8208 -4.2258 -3.0259
! total energy = -37.91188455 Ry
Harris-Foulkes estimate = -37.91188459 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00011967 0.00064852 0.00000012
atom 2 type 1 force = 0.00352368 0.00477583 -0.00000018
atom 3 type 1 force = -0.00095959 0.00051871 0.00097801
atom 4 type 1 force = 0.00228892 -0.00226700 0.00383699
atom 5 type 1 force = -0.00096041 0.00051821 -0.00097895
atom 6 type 1 force = 0.00228841 -0.00226693 -0.00383664
atom 7 type 2 force = -0.00396114 -0.02593817 -0.00000011
atom 8 type 2 force = -0.01227136 0.08113004 0.00000023
atom 9 type 2 force = 0.05418492 0.02833109 0.00000029
atom 10 type 2 force = -0.04425311 -0.08545030 0.00000025
Total force = 0.143213 Total SCF correction = 0.000187
Entering Dynamics: iteration = 2
time = 0.0015 pico-seconds
Constrained forces (Ry/au):
atom 1 type 1 force = 0.00011967 0.00064852 0.00000012
atom 2 type 1 force = 0.00352368 0.00477583 -0.00000018
atom 3 type 1 force = -0.00095959 0.00051871 0.00097801
atom 4 type 1 force = 0.00228892 -0.00226700 0.00383699
atom 5 type 1 force = -0.00096041 0.00051821 -0.00097895
atom 6 type 1 force = 0.00228841 -0.00226693 -0.00383664
atom 7 type 2 force = -0.00108543 -0.00027282 -0.00000014
atom 8 type 2 force = -0.00270405 -0.00078652 0.00000027
atom 9 type 2 force = -0.00126450 -0.00025227 0.00000049
atom 10 type 2 force = -0.00124671 -0.00061573 0.00000004
Total force = 0.010145
ATOMIC_POSITIONS (angstrom)
H -2.077333463 2.399337303 -0.000003043
H 2.126039853 2.231678200 0.000000249
H -1.956416489 -1.807858949 1.254402477
H 1.943573054 -1.671349019 1.239644658
H -1.956415284 -1.807862251 -1.254389029
H 1.943574381 -1.671347543 -1.239653210
Si -1.083847942 1.223932177 0.000001488
Si 1.079853659 1.132108111 -0.000004858
Si -1.359439438 -1.182379164 0.000004932
Si 1.340411670 -1.046302864 -0.000003663
kinetic energy (Ekin) = 0.00488522 Ry
temperature = 64.27616376 K
Ekin + Etot (const) = -37.90699933 Ry
MEAN-FORCE ESTIMATE 0.329294 -0.302942 0.694159
Check: negative starting charge= -0.006226
first order charge density extrapolation
Check: negative starting charge= -0.006190
first order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 71.73 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.68E-09, avg # of iterations = 4.0
total cpu time spent up to now is 71.96 secs
total energy = -37.91459827 Ry
Harris-Foulkes estimate = -37.91459948 Ry
estimated scf accuracy < 0.00000272 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.24E-08, avg # of iterations = 3.0
total cpu time spent up to now is 72.06 secs
total energy = -37.91459881 Ry
Harris-Foulkes estimate = -37.91459911 Ry
estimated scf accuracy < 0.00000095 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 4.33E-09, avg # of iterations = 3.0
total cpu time spent up to now is 72.14 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.2941 -10.3198 -9.9560 -8.4465 -7.1074 -6.4473 -5.8794 -5.1320
-4.8348 -4.2048 -3.0142
! total energy = -37.91459897 Ry
Harris-Foulkes estimate = -37.91459896 Ry
estimated scf accuracy < 0.00000008 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00068573 0.00144644 0.00000027
atom 2 type 1 force = 0.00665387 0.00911517 0.00000003
atom 3 type 1 force = -0.00212971 -0.00039117 0.00242481
atom 4 type 1 force = 0.00447710 -0.00475593 0.00725392
atom 5 type 1 force = -0.00213029 -0.00039150 -0.00242536
atom 6 type 1 force = 0.00447691 -0.00475608 -0.00725296
atom 7 type 2 force = -0.00479276 -0.02805868 -0.00000049
atom 8 type 2 force = -0.01178940 0.05567571 -0.00000058
atom 9 type 2 force = 0.05800593 0.03164305 0.00000017
atom 10 type 2 force = -0.05208593 -0.05952700 0.00000019
Total force = 0.122528 Total SCF correction = 0.000120
Entering Dynamics: iteration = 3
time = 0.0022 pico-seconds
Constrained forces (Ry/au):
atom 1 type 1 force = -0.00068573 0.00144644 0.00000027
atom 2 type 1 force = 0.00665387 0.00911517 0.00000003
atom 3 type 1 force = -0.00212971 -0.00039117 0.00242481
atom 4 type 1 force = 0.00447710 -0.00475593 0.00725392
atom 5 type 1 force = -0.00213029 -0.00039150 -0.00242536
atom 6 type 1 force = 0.00447691 -0.00475608 -0.00725296
atom 7 type 2 force = -0.00154132 0.00033110 -0.00000053
atom 8 type 2 force = -0.00504926 -0.00067558 -0.00000054
atom 9 type 2 force = -0.00205231 0.00039012 0.00000039
atom 10 type 2 force = -0.00201927 -0.00031257 -0.00000002
Total force = 0.019457
ATOMIC_POSITIONS (angstrom)
H -2.077291233 2.399594294 -0.000002962
H 2.127392623 2.233504363 0.000000209
H -1.956790440 -1.807657640 1.254786041
H 1.944458935 -1.672219813 1.241130664
H -1.956789481 -1.807661016 -1.254772691
H 1.944460189 -1.672218440 -1.241139158
Si -1.083952969 1.226862690 0.000001434
Si 1.076938088 1.148494829 -0.000004960
Si -1.366271469 -1.185874268 0.000005102
Si 1.347845760 -1.062868999 -0.000003677
kinetic energy (Ekin) = 0.00491999 Ry
temperature = 64.73373203 K
Ekin + Etot (const) = -37.90967897 Ry
MEAN-FORCE ESTIMATE 0.250543 -0.234301 0.527729
Check: negative starting charge= -0.006190
second order charge density extrapolation
Check: negative starting charge= -0.006149
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 72.30 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 9.82E-08, avg # of iterations = 1.0
total cpu time spent up to now is 72.51 secs
total energy = -37.91573989 Ry
Harris-Foulkes estimate = -37.91575080 Ry
estimated scf accuracy < 0.00002055 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 9.34E-08, avg # of iterations = 3.0
total cpu time spent up to now is 72.61 secs
total energy = -37.91574609 Ry
Harris-Foulkes estimate = -37.91575004 Ry
estimated scf accuracy < 0.00001185 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 5.39E-08, avg # of iterations = 3.0
total cpu time spent up to now is 72.70 secs
total energy = -37.91574760 Ry
Harris-Foulkes estimate = -37.91574766 Ry
estimated scf accuracy < 0.00000019 Ry
iteration # 4 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 8.83E-10, avg # of iterations = 4.0
total cpu time spent up to now is 72.81 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.2376 -10.3077 -9.9830 -8.4727 -7.0927 -6.4748 -5.9202 -5.0773
-4.8500 -4.1839 -3.0038
! total energy = -37.91574767 Ry
Harris-Foulkes estimate = -37.91574772 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00148790 0.00220743 0.00000012
atom 2 type 1 force = 0.00916844 0.01274362 0.00000030
atom 3 type 1 force = -0.00323644 -0.00123140 0.00374562
atom 4 type 1 force = 0.00641118 -0.00692885 0.01019446
atom 5 type 1 force = -0.00323688 -0.00123163 -0.00374603
atom 6 type 1 force = 0.00641052 -0.00692839 -0.01019445
atom 7 type 2 force = -0.00591121 -0.03012671 -0.00000015
atom 8 type 2 force = -0.01059276 0.03317542 0.00000002
atom 9 type 2 force = 0.06161175 0.03479642 0.00000017
atom 10 type 2 force = -0.05913671 -0.03647591 -0.00000007
Total force = 0.112612 Total SCF correction = 0.000208
Entering Dynamics: iteration = 4
time = 0.0029 pico-seconds
Constrained forces (Ry/au):
atom 1 type 1 force = -0.00148790 0.00220743 0.00000012
atom 2 type 1 force = 0.00916844 0.01274362 0.00000030
atom 3 type 1 force = -0.00323644 -0.00123140 0.00374562
atom 4 type 1 force = 0.00641118 -0.00692885 0.01019446
atom 5 type 1 force = -0.00323688 -0.00123163 -0.00374603
atom 6 type 1 force = 0.00641052 -0.00692839 -0.01019445
atom 7 type 2 force = -0.00227631 0.00093767 -0.00000019
atom 8 type 2 force = -0.00646582 -0.00051189 0.00000004
atom 9 type 2 force = -0.00266541 0.00098370 0.00000041
atom 10 type 2 force = -0.00262138 -0.00004027 -0.00000029
Total force = 0.027472
ATOMIC_POSITIONS (angstrom)
H -2.077443373 2.400139649 -0.000002865
H 2.129943095 2.236995266 0.000000208
H -1.957587178 -1.807617192 1.255658908
H 1.946182330 -1.673995746 1.243948405
H -1.957586523 -1.807620672 -1.255645708
H 1.946183423 -1.673994414 -1.243956841
Si -1.084355881 1.229911228 0.000001356
Si 1.073178856 1.164806592 -0.000005058
Si -1.373417144 -1.189234860 0.000005325
Si 1.354902396 -1.079433850 -0.000003729
kinetic energy (Ekin) = 0.00508950 Ry
temperature = 66.96396370 K
Ekin + Etot (const) = -37.91065817 Ry
MEAN-FORCE ESTIMATE 0.203562 -0.190835 0.428254
Check: negative starting charge= -0.006149
second order charge density extrapolation
Check: negative starting charge= -0.006102
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 72.97 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.76E-08, avg # of iterations = 4.0
total cpu time spent up to now is 73.20 secs
total energy = -37.91564653 Ry
Harris-Foulkes estimate = -37.91565453 Ry
estimated scf accuracy < 0.00001484 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 6.75E-08, avg # of iterations = 3.0
total cpu time spent up to now is 73.30 secs
total energy = -37.91565049 Ry
Harris-Foulkes estimate = -37.91565280 Ry
estimated scf accuracy < 0.00000654 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 2.97E-08, avg # of iterations = 3.0
total cpu time spent up to now is 73.38 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.1839 -10.2942 -10.0074 -8.4918 -7.0753 -6.4999 -5.9567 -5.0215
-4.8649 -4.1627 -2.9943
! total energy = -37.91565150 Ry
Harris-Foulkes estimate = -37.91565150 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00229379 0.00296421 -0.00000054
atom 2 type 1 force = 0.01068654 0.01526386 -0.00000070
atom 3 type 1 force = -0.00422048 -0.00195821 0.00483760
atom 4 type 1 force = 0.00792476 -0.00861428 0.01229454
atom 5 type 1 force = -0.00422133 -0.00195890 -0.00483682
atom 6 type 1 force = 0.00792399 -0.00861399 -0.01229585
atom 7 type 2 force = -0.00736989 -0.03212560 0.00000023
atom 8 type 2 force = -0.00815237 0.01369931 0.00000032
atom 9 type 2 force = 0.06486752 0.03763496 0.00000224
atom 10 type 2 force = -0.06514494 -0.01629135 -0.00000100
Total force = 0.111811 Total SCF correction = 0.000068
Entering Dynamics: iteration = 5
time = 0.0036 pico-seconds
Constrained forces (Ry/au):
atom 1 type 1 force = -0.00229379 0.00296421 -0.00000054
atom 2 type 1 force = 0.01068654 0.01526386 -0.00000070
atom 3 type 1 force = -0.00422048 -0.00195821 0.00483760
atom 4 type 1 force = 0.00792476 -0.00861428 0.01229454
atom 5 type 1 force = -0.00422133 -0.00195890 -0.00483682
atom 6 type 1 force = 0.00792399 -0.00861399 -0.01229585
atom 7 type 2 force = -0.00335353 0.00148714 0.00000017
atom 8 type 2 force = -0.00640449 -0.00022451 0.00000033
atom 9 type 2 force = -0.00304472 0.00145073 0.00000251
atom 10 type 2 force = -0.00299694 0.00020396 -0.00000122
Total force = 0.033205
ATOMIC_POSITIONS (angstrom)
H -2.077895157 2.401072228 -0.000002839
H 2.133889584 2.242480135 0.000000116
H -1.958935251 -1.807832552 1.257163726
H 1.948940961 -1.676896990 1.248372221
H -1.958935010 -1.807836225 -1.257150575
H 1.948941794 -1.676895662 -1.248380771
Si -1.085197397 1.233149672 0.000001300
Si 1.068584089 1.181080231 -0.000005112
Si -1.380925851 -1.192400198 0.000005876
Si 1.361532240 -1.095964639 -0.000003940
kinetic energy (Ekin) = 0.00551034 Ry
temperature = 72.50108036 K
Ekin + Etot (const) = -37.91014116 Ry
MEAN-FORCE ESTIMATE 0.172456 -0.160198 0.362207
calculation of the mean force
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 73.48 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 6.0
total cpu time spent up to now is 73.65 secs
total energy = -37.91104041 Ry
Harris-Foulkes estimate = -37.91898994 Ry
estimated scf accuracy < 0.01476250 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 6.71E-05, avg # of iterations = 3.0
total cpu time spent up to now is 73.76 secs
total energy = -37.91432645 Ry
Harris-Foulkes estimate = -37.91490390 Ry
estimated scf accuracy < 0.00133473 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 6.07E-06, avg # of iterations = 3.0
total cpu time spent up to now is 73.86 secs
total energy = -37.91458988 Ry
Harris-Foulkes estimate = -37.91462217 Ry
estimated scf accuracy < 0.00009650 Ry
iteration # 4 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 4.39E-07, avg # of iterations = 3.0
total cpu time spent up to now is 73.96 secs
total energy = -37.91460566 Ry
Harris-Foulkes estimate = -37.91460622 Ry
estimated scf accuracy < 0.00001039 Ry
iteration # 5 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 4.72E-08, avg # of iterations = 2.0
total cpu time spent up to now is 74.06 secs
total energy = -37.91460699 Ry
Harris-Foulkes estimate = -37.91460711 Ry
estimated scf accuracy < 0.00000187 Ry
iteration # 6 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 8.50E-09, avg # of iterations = 3.0
total cpu time spent up to now is 74.16 secs
total energy = -37.91460721 Ry
Harris-Foulkes estimate = -37.91460721 Ry
estimated scf accuracy < 0.00000029 Ry
iteration # 7 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.30E-09, avg # of iterations = 2.0
total cpu time spent up to now is 74.23 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.1325 -10.2789 -10.0287 -8.5040 -7.0558 -6.5214 -5.9881 -4.9646
-4.8805 -4.1417 -2.9865
! total energy = -37.91460721 Ry
Harris-Foulkes estimate = -37.91460723 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00308847 0.00368262 0.00000006
atom 2 type 1 force = 0.01097474 0.01649126 -0.00000015
atom 3 type 1 force = -0.00502429 -0.00251957 0.00557949
atom 4 type 1 force = 0.00888626 -0.00966382 0.01324527
atom 5 type 1 force = -0.00502460 -0.00251959 -0.00557922
atom 6 type 1 force = 0.00888587 -0.00966385 -0.01324518
atom 7 type 2 force = -0.00912611 -0.03407712 -0.00000010
atom 8 type 2 force = -0.00435548 -0.00269344 0.00000012
atom 9 type 2 force = 0.06770004 0.04007630 -0.00000093
atom 10 type 2 force = -0.06982797 0.00088721 0.00000064
Total force = 0.116505 Total SCF correction = 0.000131
Constrained forces (Ry/au):
atom 1 type 1 force = -0.00308847 0.00368262 0.00000006
atom 2 type 1 force = 0.01097474 0.01649126 -0.00000015
atom 3 type 1 force = -0.00502429 -0.00251957 0.00557949
atom 4 type 1 force = 0.00888626 -0.00966382 0.01324527
atom 5 type 1 force = -0.00502460 -0.00251959 -0.00557922
atom 6 type 1 force = 0.00888587 -0.00966385 -0.01324518
atom 7 type 2 force = -0.00473583 0.00193172 -0.00000017
atom 8 type 2 force = -0.00472220 0.00015704 0.00000012
atom 9 type 2 force = -0.00309966 0.00173224 -0.00000062
atom 10 type 2 force = -0.00305182 0.00037194 0.00000040
Total force = 0.036153
Damped Dynamics Calculation
Entering Dynamics: iteration = 1
ATOMIC_POSITIONS (angstrom)
H -2.078298613 2.401553301 -0.000002831
H 2.135323249 2.244634442 0.000000096
H -1.959591590 -1.808161692 1.257892591
H 1.950101802 -1.678159406 1.250102494
H -1.959591390 -1.808165366 -1.257879407
H 1.950102583 -1.678158082 -1.250111031
Si -1.085816053 1.233402019 0.000001278
Si 1.067967213 1.181100746 -0.000005097
Si -1.381330769 -1.192173910 0.000005794
Si 1.361133571 -1.095916051 -0.000003887
MEAN-FORCE ESTIMATE 0.009069 0.000718 0.016613
Check: negative starting charge= -0.006043
NEW-OLD atomic charge density approx. for the potential
Check: negative starting charge= -0.006030
negative rho (up, down): 0.358E-06 0.000E+00
total cpu time spent up to now is 74.38 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
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 = 1.62E-08, avg # of iterations = 2.0
negative rho (up, down): 0.111E-07 0.000E+00
total cpu time spent up to now is 74.54 secs
total energy = -37.91491601 Ry
Harris-Foulkes estimate = -37.91491643 Ry
estimated scf accuracy < 0.00000387 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.76E-08, avg # of iterations = 1.0
total cpu time spent up to now is 74.62 secs
total energy = -37.91491638 Ry
Harris-Foulkes estimate = -37.91491621 Ry
estimated scf accuracy < 0.00000075 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 3.42E-09, avg # of iterations = 2.0
total cpu time spent up to now is 74.71 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.1311 -10.2746 -10.0245 -8.4977 -7.0537 -6.5161 -5.9824 -4.9653
-4.8804 -4.1426 -2.9871
! total energy = -37.91491650 Ry
Harris-Foulkes estimate = -37.91491647 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00306734 0.00365119 0.00000009
atom 2 type 1 force = 0.00973202 0.01522604 -0.00000015
atom 3 type 1 force = -0.00481864 -0.00230595 0.00513654
atom 4 type 1 force = 0.00826447 -0.00901576 0.01194134
atom 5 type 1 force = -0.00481896 -0.00230598 -0.00513643
atom 6 type 1 force = 0.00826404 -0.00901577 -0.01194117
atom 7 type 2 force = -0.00913702 -0.03406682 0.00000003
atom 8 type 2 force = -0.00309265 -0.00150269 0.00000023
atom 9 type 2 force = 0.06730356 0.03964127 -0.00000090
atom 10 type 2 force = -0.06862949 -0.00030552 0.00000042
Total force = 0.114502 Total SCF correction = 0.000141
Constrained forces (Ry/au):
atom 1 type 1 force = -0.00306734 0.00365119 0.00000009
atom 2 type 1 force = 0.00973202 0.01522604 -0.00000015
atom 3 type 1 force = -0.00481864 -0.00230595 0.00513654
atom 4 type 1 force = 0.00826447 -0.00901576 0.01194134
atom 5 type 1 force = -0.00481896 -0.00230598 -0.00513643
atom 6 type 1 force = 0.00826404 -0.00901577 -0.01194117
atom 7 type 2 force = -0.00477249 0.00175711 -0.00000003
atom 8 type 2 force = -0.00331318 0.00021021 0.00000023
atom 9 type 2 force = -0.00275645 0.00151149 -0.00000061
atom 10 type 2 force = -0.00271348 0.00028743 0.00000019
Total force = 0.033131
Entering Dynamics: iteration = 2
<vel(dt)|acc(dt)> = 0.98878551
ATOMIC_POSITIONS (angstrom)
H -2.080347510 2.403983395 -0.000002730
H 2.140178335 2.253180852 -0.000000014
H -1.962568915 -1.809425224 1.260753174
H 1.954831581 -1.683361496 1.256368965
H -1.962568939 -1.809428951 -1.260740139
H 1.954832019 -1.683360163 -1.256377271
Si -1.089101269 1.234348248 0.000001445
Si 1.067694407 1.181317618 -0.000004779
Si -1.382718172 -1.191458693 0.000005411
Si 1.359768464 -1.095839585 -0.000004061
MEAN-FORCE ESTIMATE 0.012061 0.000767 0.022031
Check: negative starting charge= -0.006030
first order charge density extrapolation
Check: negative starting charge= -0.005971
negative rho (up, down): 0.220E-04 0.000E+00
first order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 74.87 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
negative rho (up, down): 0.400E-05 0.000E+00
total cpu time spent up to now is 75.00 secs
total energy = -37.91588101 Ry
Harris-Foulkes estimate = -37.91588952 Ry
estimated scf accuracy < 0.00003927 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.79E-07, avg # of iterations = 2.0
negative rho (up, down): 0.228E-06 0.000E+00
total cpu time spent up to now is 75.09 secs
total energy = -37.91588662 Ry
Harris-Foulkes estimate = -37.91588543 Ry
estimated scf accuracy < 0.00000584 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 2.65E-08, avg # of iterations = 2.0
total cpu time spent up to now is 75.18 secs
total energy = -37.91588778 Ry
Harris-Foulkes estimate = -37.91588698 Ry
estimated scf accuracy < 0.00000113 Ry
iteration # 4 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 5.12E-09, avg # of iterations = 3.0
total cpu time spent up to now is 75.29 secs
total energy = -37.91588790 Ry
Harris-Foulkes estimate = -37.91588795 Ry
estimated scf accuracy < 0.00000024 Ry
iteration # 5 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.09E-09, avg # of iterations = 3.0
total cpu time spent up to now is 75.37 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.1215 -10.2590 -10.0062 -8.4778 -7.0458 -6.4949 -5.9588 -4.9690
-4.8766 -4.1466 -2.9849
! total energy = -37.91588798 Ry
Harris-Foulkes estimate = -37.91588795 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00299053 0.00347028 0.00000013
atom 2 type 1 force = 0.00596310 0.01131744 -0.00000012
atom 3 type 1 force = -0.00402726 -0.00145259 0.00339150
atom 4 type 1 force = 0.00600408 -0.00670087 0.00734210
atom 5 type 1 force = -0.00402764 -0.00145267 -0.00339154
atom 6 type 1 force = 0.00600384 -0.00670100 -0.00734223
atom 7 type 2 force = -0.00738521 -0.03404746 -0.00000010
atom 8 type 2 force = -0.00103417 0.00233399 0.00000018
atom 9 type 2 force = 0.06564062 0.03794849 -0.00000068
atom 10 type 2 force = -0.06414683 -0.00471561 0.00000075
Total force = 0.107797 Total SCF correction = 0.000111
Constrained forces (Ry/au):
atom 1 type 1 force = -0.00299053 0.00347028 0.00000013
atom 2 type 1 force = 0.00596310 0.01131744 -0.00000012
atom 3 type 1 force = -0.00402726 -0.00145259 0.00339150
atom 4 type 1 force = 0.00600408 -0.00670087 0.00734210
atom 5 type 1 force = -0.00402764 -0.00145267 -0.00339154
atom 6 type 1 force = 0.00600384 -0.00670100 -0.00734223
atom 7 type 2 force = -0.00314908 0.00095064 -0.00000016
atom 8 type 2 force = -0.00072922 -0.00004357 0.00000018
atom 9 type 2 force = -0.00153932 0.00075580 -0.00000040
atom 10 type 2 force = -0.00150797 -0.00014346 0.00000053
Total force = 0.023035
Entering Dynamics: iteration = 3
<vel(dt)|acc(dt)> = 0.99358185
ATOMIC_POSITIONS (angstrom)
H -2.084528898 2.408845114 -0.000002494
H 2.146983937 2.267505010 -0.000000201
H -1.968013691 -1.811249456 1.265063080
H 1.962580752 -1.692050510 1.265202676
H -1.968014247 -1.811253329 -1.265050385
H 1.962580718 -1.692049305 -1.265210919
Si -1.094024972 1.235533110 0.000001531
Si 1.068896894 1.181430079 -0.000004276
Si -1.384491922 -1.190652509 0.000004833
Si 1.358031430 -1.096102202 -0.000003845
MEAN-FORCE ESTIMATE 0.013452 0.000275 0.024396
Check: negative starting charge= -0.005971
second order charge density extrapolation
Check: negative starting charge= -0.005863
negative rho (up, down): 0.266E-07 0.000E+00
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 75.54 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.76E-08, avg # of iterations = 3.0
total cpu time spent up to now is 75.73 secs
total energy = -37.91677231 Ry
Harris-Foulkes estimate = -37.91677509 Ry
estimated scf accuracy < 0.00000601 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 2.73E-08, avg # of iterations = 3.0
total cpu time spent up to now is 75.83 secs
total energy = -37.91677374 Ry
Harris-Foulkes estimate = -37.91677422 Ry
estimated scf accuracy < 0.00000147 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 6.68E-09, avg # of iterations = 3.0
total cpu time spent up to now is 75.92 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.1057 -10.2362 -9.9768 -8.4462 -7.0323 -6.4632 -5.9215 -4.9763
-4.8680 -4.1554 -2.9793
! total energy = -37.91677406 Ry
Harris-Foulkes estimate = -37.91677401 Ry
estimated scf accuracy < 0.00000009 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00226623 0.00250440 -0.00000043
atom 2 type 1 force = 0.00081268 0.00572249 -0.00000084
atom 3 type 1 force = -0.00272843 -0.00013823 0.00071836
atom 4 type 1 force = 0.00275664 -0.00338034 0.00095199
atom 5 type 1 force = -0.00272972 -0.00014002 -0.00071780
atom 6 type 1 force = 0.00275660 -0.00338044 -0.00095324
atom 7 type 2 force = -0.00444526 -0.03336223 -0.00000024
atom 8 type 2 force = 0.00057422 0.00785612 0.00000112
atom 9 type 2 force = 0.06292159 0.03533515 0.00000192
atom 10 type 2 force = -0.05765210 -0.01101689 -0.00000085
Total force = 0.099741 Total SCF correction = 0.000157
Constrained forces (Ry/au):
atom 1 type 1 force = -0.00226623 0.00250440 -0.00000043
atom 2 type 1 force = 0.00081268 0.00572249 -0.00000084
atom 3 type 1 force = -0.00272843 -0.00013823 0.00071836
atom 4 type 1 force = 0.00275664 -0.00338034 0.00095199
atom 5 type 1 force = -0.00272972 -0.00014002 -0.00071780
atom 6 type 1 force = 0.00275660 -0.00338044 -0.00095324
atom 7 type 2 force = -0.00045045 0.00000524 -0.00000028
atom 8 type 2 force = 0.00163127 -0.00047033 0.00000112
atom 9 type 2 force = 0.00009844 -0.00006047 0.00000216
atom 10 type 2 force = 0.00011919 -0.00066229 -0.00000104
Total force = 0.010208
Entering Dynamics: iteration = 4
<vel(dt)|acc(dt)> = 0.98203741
ATOMIC_POSITIONS (angstrom)
H -2.090656632 2.415797811 -0.000002922
H 2.152801954 2.285514280 -0.000001515
H -1.975684473 -1.812743430 1.269133429
H 1.971909262 -1.702908875 1.272745788
H -1.975687201 -1.812749910 -1.269120261
H 1.971908798 -1.702907877 -1.272755626
Si -1.098417516 1.236401134 0.000001298
Si 1.072449290 1.180920378 -0.000002287
Si -1.385600394 -1.190175459 0.000007407
Si 1.356976913 -1.097192052 -0.000005311
MEAN-FORCE ESTIMATE 0.014122 -0.000619 0.025403
Check: negative starting charge= -0.005863
second order charge density extrapolation
Check: negative starting charge= -0.005744
negative rho (up, down): 0.325E-07 0.000E+00
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 76.08 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.11E-09, avg # of iterations = 4.0
total cpu time spent up to now is 76.32 secs
total energy = -37.91699202 Ry
Harris-Foulkes estimate = -37.91699203 Ry
estimated scf accuracy < 0.00000057 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 2.60E-09, avg # of iterations = 3.0
total cpu time spent up to now is 76.42 secs
total energy = -37.91699214 Ry
Harris-Foulkes estimate = -37.91699210 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 5.99E-10, avg # of iterations = 3.0
total cpu time spent up to now is 76.50 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.0887 -10.2143 -9.9451 -8.4109 -7.0170 -6.4300 -5.8804 -4.9886
-4.8551 -4.1696 -2.9720
! total energy = -37.91699218 Ry
Harris-Foulkes estimate = -37.91699215 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00040063 0.00026303 0.00000050
atom 2 type 1 force = -0.00407735 -0.00005578 0.00000003
atom 3 type 1 force = -0.00120967 0.00124628 -0.00208166
atom 4 type 1 force = -0.00038329 -0.00014960 -0.00484720
atom 5 type 1 force = -0.00120866 0.00124736 0.00208398
atom 6 type 1 force = -0.00038351 -0.00014975 0.00484653
atom 7 type 2 force = -0.00174630 -0.03150164 0.00000004
atom 8 type 2 force = 0.00095246 0.01363550 0.00000019
atom 9 type 2 force = 0.05973233 0.03253777 -0.00000326
atom 10 type 2 force = -0.05127540 -0.01707318 0.00000085
Total force = 0.093853 Total SCF correction = 0.000077
Constrained forces (Ry/au):
atom 1 type 1 force = -0.00040063 0.00026303 0.00000050
atom 2 type 1 force = -0.00407735 -0.00005578 0.00000003
atom 3 type 1 force = -0.00120967 0.00124628 -0.00208166
atom 4 type 1 force = -0.00038329 -0.00014960 -0.00484720
atom 5 type 1 force = -0.00120866 0.00124736 0.00208398
atom 6 type 1 force = -0.00038351 -0.00014975 0.00484653
atom 7 type 2 force = 0.00193060 -0.00043333 -0.00000004
atom 8 type 2 force = 0.00274493 -0.00071617 0.00000017
atom 9 type 2 force = 0.00148546 -0.00038065 -0.00000293
atom 10 type 2 force = 0.00150210 -0.00087139 0.00000062
Total force = 0.009809
Entering Dynamics: iteration = 5
<vel(dt)|acc(dt)> = -0.81087106
ATOMIC_POSITIONS (angstrom)
H -2.090511178 2.415611520 -0.000002868
H 2.152175783 2.284934622 -0.000001483
H -1.975570220 -1.812560500 1.268777286
H 1.971567152 -1.702575665 1.271974970
H -1.975572796 -1.812566817 -1.268763887
H 1.971566683 -1.702574676 -1.271984847
Si -1.098055079 1.236321776 0.000001296
Si 1.072626860 1.180855395 -0.000002318
Si -1.385402285 -1.190235295 0.000007071
Si 1.357175082 -1.097254359 -0.000005219
MEAN-FORCE ESTIMATE 0.014376 -0.001721 0.025719
Check: negative starting charge= -0.005744
second order charge density extrapolation
Check: negative starting charge= -0.005751
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 76.67 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.78E-09, avg # of iterations = 4.0
total cpu time spent up to now is 76.90 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.0894 -10.2157 -9.9467 -8.4128 -7.0178 -6.4316 -5.8826 -4.9887
-4.8551 -4.1695 -2.9722
! total energy = -37.91701662 Ry
Harris-Foulkes estimate = -37.91701662 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00038154 0.00026631 -0.00000006
atom 2 type 1 force = -0.00376826 0.00025945 -0.00000043
atom 3 type 1 force = -0.00127251 0.00117108 -0.00191844
atom 4 type 1 force = -0.00018609 -0.00035346 -0.00443625
atom 5 type 1 force = -0.00127000 0.00117173 0.00192080
atom 6 type 1 force = -0.00018547 -0.00035250 0.00443420
atom 7 type 2 force = -0.00185081 -0.03148519 -0.00000179
atom 8 type 2 force = 0.00072550 0.01331723 0.00000090
atom 9 type 2 force = 0.05986614 0.03267988 -0.00000099
atom 10 type 2 force = -0.05167697 -0.01667452 0.00000205
Total force = 0.094024 Total SCF correction = 0.000149
Constrained forces (Ry/au):
atom 1 type 1 force = -0.00038154 0.00026631 -0.00000006
atom 2 type 1 force = -0.00376826 0.00025945 -0.00000043
atom 3 type 1 force = -0.00127251 0.00117108 -0.00191844
atom 4 type 1 force = -0.00018609 -0.00035346 -0.00443625
atom 5 type 1 force = -0.00127000 0.00117173 0.00192080
atom 6 type 1 force = -0.00018547 -0.00035250 0.00443420
atom 7 type 2 force = 0.00183503 -0.00035940 -0.00000186
atom 8 type 2 force = 0.00247403 -0.00068157 0.00000089
atom 9 type 2 force = 0.00136870 -0.00030418 -0.00000067
atom 10 type 2 force = 0.00138610 -0.00081746 0.00000182
Total force = 0.009062
Entering Dynamics: iteration = 6
<vel(dt)|acc(dt)> = 0.83996094
ATOMIC_POSITIONS (angstrom)
H -2.090532078 2.415553633 -0.000003453
H 2.149916782 2.284764009 -0.000002166
H -1.976152337 -1.811848456 1.267590768
H 1.971302825 -1.702600202 1.269320457
H -1.976151924 -1.811854776 -1.267575884
H 1.971303558 -1.702597578 -1.269332879
Si -1.096816949 1.236125809 -0.000001581
Si 1.073774992 1.180472462 -0.000001135
Si -1.384615927 -1.190377666 0.000008828
Si 1.357971061 -1.097681235 -0.000002953
MEAN-FORCE ESTIMATE 0.014561 -0.002483 0.025963
Check: negative starting charge= -0.005751
second order charge density extrapolation
Check: negative starting charge= -0.005766
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 77.07 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 9.80E-08, avg # of iterations = 2.0
total cpu time spent up to now is 77.26 secs
total energy = -37.91708814 Ry
Harris-Foulkes estimate = -37.91709980 Ry
estimated scf accuracy < 0.00002198 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 9.99E-08, avg # of iterations = 3.0
total cpu time spent up to now is 77.36 secs
total energy = -37.91709379 Ry
Harris-Foulkes estimate = -37.91709702 Ry
estimated scf accuracy < 0.00000906 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 4.12E-08, avg # of iterations = 3.0
total cpu time spent up to now is 77.44 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.0910 -10.2198 -9.9507 -8.4172 -7.0199 -6.4348 -5.8871 -4.9912
-4.8541 -4.1711 -2.9720
! total energy = -37.91709519 Ry
Harris-Foulkes estimate = -37.91709520 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00004522 -0.00005984 0.00000065
atom 2 type 1 force = -0.00289496 0.00094812 0.00000119
atom 3 type 1 force = -0.00134489 0.00098778 -0.00149669
atom 4 type 1 force = 0.00032511 -0.00084178 -0.00320244
atom 5 type 1 force = -0.00134285 0.00098938 0.00150156
atom 6 type 1 force = 0.00032222 -0.00083868 0.00320480
atom 7 type 2 force = -0.00224817 -0.03122050 0.00000102
atom 8 type 2 force = -0.00013276 0.01267385 -0.00000095
atom 9 type 2 force = 0.06003844 0.03302702 -0.00000371
atom 10 type 2 force = -0.05267693 -0.01566535 -0.00000543
Total force = 0.094327 Total SCF correction = 0.000112
Constrained forces (Ry/au):
atom 1 type 1 force = -0.00004522 -0.00005984 0.00000065
atom 2 type 1 force = -0.00289496 0.00094812 0.00000119
atom 3 type 1 force = -0.00134489 0.00098778 -0.00149669
atom 4 type 1 force = 0.00032511 -0.00084178 -0.00320244
atom 5 type 1 force = -0.00134285 0.00098938 0.00150156
atom 6 type 1 force = 0.00032222 -0.00083868 0.00320480
atom 7 type 2 force = 0.00144783 -0.00005861 0.00000088
atom 8 type 2 force = 0.00151435 -0.00052959 -0.00000096
atom 9 type 2 force = 0.00099929 -0.00000541 -0.00000333
atom 10 type 2 force = 0.00101910 -0.00059137 -0.00000566
Total force = 0.006968
Entering Dynamics: iteration = 7
<vel(dt)|acc(dt)> = 0.92627816
ATOMIC_POSITIONS (angstrom)
H -2.090885448 2.415799667 -0.000003406
H 2.145974116 2.286578299 -0.000001645
H -1.978256320 -1.810505691 1.265591174
H 1.971972617 -1.704045920 1.264930050
H -1.978251582 -1.810510732 -1.265570446
H 1.971971510 -1.704038786 -1.264942303
Si -1.094811197 1.236004629 -0.000003177
Si 1.076087775 1.179682924 -0.000000989
Si -1.383208603 -1.190427926 0.000007592
Si 1.359407135 -1.098580461 -0.000006847
MEAN-FORCE ESTIMATE 0.014702 -0.003004 0.026178
Check: negative starting charge= -0.005766
second order charge density extrapolation
Check: negative starting charge= -0.005782
second order wave-functions extrapolation
Message from extrapolate_wfcs:
the matrix <psi(t-dt)|psi(t)> has 2 zero eigenvalues
total cpu time spent up to now is 77.61 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.35E-08, avg # of iterations = 2.0
total cpu time spent up to now is 77.80 secs
total energy = -37.91719551 Ry
Harris-Foulkes estimate = -37.91720455 Ry
estimated scf accuracy < 0.00001750 Ry
iteration # 2 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 7.96E-08, avg # of iterations = 3.0
total cpu time spent up to now is 77.90 secs
total energy = -37.91719960 Ry
Harris-Foulkes estimate = -37.91720175 Ry
estimated scf accuracy < 0.00000574 Ry
iteration # 3 ecut= 12.00 Ry beta=0.40
Davidson diagonalization with overlap
ethr = 2.61E-08, avg # of iterations = 3.0
total cpu time spent up to now is 77.98 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev):
-12.0928 -10.2249 -9.9553 -8.4218 -7.0226 -6.4365 -5.8902 -4.9977
-4.8506 -4.1751 -2.9717
! total energy = -37.91720057 Ry
Harris-Foulkes estimate = -37.91720060 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00060098 -0.00067268 -0.00000211
atom 2 type 1 force = -0.00181548 0.00162026 -0.00000256
atom 3 type 1 force = -0.00132403 0.00082431 -0.00096618
atom 4 type 1 force = 0.00095735 -0.00145761 -0.00140037
atom 5 type 1 force = -0.00132827 0.00082084 0.00096777
atom 6 type 1 force = 0.00095860 -0.00145883 0.00139360
atom 7 type 2 force = -0.00268979 -0.03074587 -0.00000111
atom 8 type 2 force = -0.00144001 0.01212853 -0.00000074
atom 9 type 2 force = 0.06000775 0.03334835 0.00001000
atom 10 type 2 force = -0.05392710 -0.01440730 0.00000171
Total force = 0.094625 Total SCF correction = 0.000080
Constrained forces (Ry/au):
atom 1 type 1 force = 0.00060098 -0.00067268 -0.00000211
atom 2 type 1 force = -0.00181548 0.00162026 -0.00000256
atom 3 type 1 force = -0.00132403 0.00082431 -0.00096618
atom 4 type 1 force = 0.00095735 -0.00145761 -0.00140037
atom 5 type 1 force = -0.00132827 0.00082084 0.00096777
atom 6 type 1 force = 0.00095860 -0.00145883 0.00139360
atom 7 type 2 force = 0.00100381 0.00033029 -0.00000125
atom 8 type 2 force = 0.00009618 -0.00022447 -0.00000077
atom 9 type 2 force = 0.00041568 0.00040020 0.00001043
atom 10 type 2 force = 0.00043518 -0.00018232 0.00000145
Total force = 0.005020
Damped Dynamics: convergence achieved in 8 steps
End of damped dynamics calculation
Final energy = -37.9172005711 Ry
CELL_PARAMETERS (alat)
1.000000000 0.000000000 0.000000000
0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 1.000000000
ATOMIC_POSITIONS (angstrom)
H -2.090885448 2.415799667 -0.000003406
H 2.145974116 2.286578299 -0.000001645
H -1.978256320 -1.810505691 1.265591174
H 1.971972617 -1.704045920 1.264930050
H -1.978251582 -1.810510732 -1.265570446
H 1.971971510 -1.704038786 -1.264942303
Si -1.094811197 1.236004629 -0.000003177
Si 1.076087775 1.179682924 -0.000000989
Si -1.383208603 -1.190427926 0.000007592
Si 1.359407135 -1.098580461 -0.000006847
MEAN-FORCE ESTIMATE 0.014807 -0.003362 0.026377
Writing output data file pwscf.save
PWSCF : 1m18.09s CPU time, 1m24.95s wall time
init_run : 0.19s CPU
electrons : 58.07s CPU ( 132 calls, 0.440 s avg)
update_pot : 9.62s CPU ( 131 calls, 0.073 s avg)
forces : 8.96s CPU ( 132 calls, 0.068 s avg)
electrons : 58.07s CPU ( 132 calls, 0.440 s avg)
c_bands : 39.00s CPU ( 560 calls, 0.070 s avg)
sum_band : 7.32s CPU ( 560 calls, 0.013 s avg)
v_of_rho : 8.66s CPU ( 572 calls, 0.015 s avg)
v_h : 1.38s CPU ( 572 calls, 0.002 s avg)
v_xc : 7.28s CPU ( 572 calls, 0.013 s avg)
mix_rho : 1.39s CPU ( 560 calls, 0.002 s avg)
c_bands : 39.00s CPU ( 560 calls, 0.070 s avg)
init_us_2 : 1.02s CPU ( 1121 calls, 0.001 s avg)
cegterg : 37.96s CPU ( 560 calls, 0.068 s avg)
sum_band : 7.32s CPU ( 560 calls, 0.013 s avg)
wfcrot : 0.04s CPU
cegterg : 37.96s CPU ( 560 calls, 0.068 s avg)
h_psi : 26.81s CPU ( 2279 calls, 0.012 s avg)
g_psi : 0.73s CPU ( 1718 calls, 0.000 s avg)
diaghg : 1.76s CPU ( 2045 calls, 0.001 s avg)
update : 2.21s CPU ( 1718 calls, 0.001 s avg)
last : 1.54s CPU ( 666 calls, 0.002 s avg)
h_psi : 26.81s CPU ( 2279 calls, 0.012 s avg)
init : 0.14s CPU ( 2279 calls, 0.000 s avg)
add_vuspsi : 1.67s CPU ( 2279 calls, 0.001 s avg)
General routines
cft3 : 3.75s CPU ( 2195 calls, 0.002 s avg)
cft3s : 23.78s CPU ( 23872 calls, 0.001 s avg)
davcio : 0.02s CPU ( 1597 calls, 0.000 s avg)
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