Program PWSCF v.4.1a starts ... Today is 11Jul2009 at 9:32:58 For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW Current dimensions of program pwscf are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... file H.pz-vbc.UPF: wavefunction(s) 1S renormalized 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.pz-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.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 431 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential 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 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 0.06 secs per-process dynamical memory: 6.7 Mb 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 0.09 secs total energy = -37.93426921 Ry Harris-Foulkes estimate = -38.08017626 Ry estimated scf accuracy < 0.42397222 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 0.12 secs total energy = -37.94024202 Ry Harris-Foulkes estimate = -37.96587731 Ry estimated scf accuracy < 0.07831507 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 0.15 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 0.18 secs total energy = -37.94394286 Ry Harris-Foulkes estimate = -37.94423985 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 0.21 secs total energy = -37.94398146 Ry Harris-Foulkes estimate = -37.94403419 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 0.24 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 0.28 secs total energy = -37.94401658 Ry Harris-Foulkes estimate = -37.94401828 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 0.31 secs total energy = -37.94401729 Ry Harris-Foulkes estimate = -37.94401743 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 0.35 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 87 2.000000 -2.000000 -2.000000 -0.545582E-04 0.119895E-03 88 2.000000 -2.000000 2.000000 -0.545555E-04 0.119897E-03 89 2.000000 2.000000 -2.000000 -0.545546E-04 -0.119898E-03 90 2.000000 2.000000 2.000000 -0.545584E-04 -0.119896E-03 total cpu time spent up to now is 0.38 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 = -37.94401737 Ry Harris-Foulkes estimate = -37.94401737 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 = -0.00025875 -0.00013161 0.00000000 atom 2 type 1 force = 0.00026006 -0.00013017 0.00000002 atom 3 type 1 force = -0.00022378 -0.00051734 -0.00107915 atom 4 type 1 force = 0.00022300 -0.00051643 -0.00108000 atom 5 type 1 force = -0.00022373 -0.00051736 0.00107894 atom 6 type 1 force = 0.00022288 -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 = -0.00025875 -0.00013161 0.00000000 atom 2 type 1 force = 0.00026006 -0.00013017 0.00000002 atom 3 type 1 force = -0.00022378 -0.00051734 -0.00107915 atom 4 type 1 force = 0.00022300 -0.00051643 -0.00108000 atom 5 type 1 force = -0.00022373 -0.00051736 0.00107894 atom 6 type 1 force = 0.00022288 -0.00051631 0.00108007 atom 7 type 2 force = -0.00256487 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 -1.824170124 -1.744189210 1.250414991 H 1.824171640 -1.744191348 1.250412931 H -1.824175972 -1.744192269 -1.250412233 H 1.824175752 -1.744194852 -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 0.40 secs per-process dynamical memory: 6.2 Mb 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 87 2.000000 -2.000000 -2.000000 -0.543404E-04 0.119838E-03 88 2.000000 -2.000000 2.000000 -0.543377E-04 0.119840E-03 89 2.000000 2.000000 -2.000000 -0.543368E-04 -0.119841E-03 90 2.000000 2.000000 2.000000 -0.543407E-04 -0.119839E-03 total cpu time spent up to now is 0.46 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 = -37.94402207 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 = 0.00035895 -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 0.00447971 -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 = 0.00035895 -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 = 0.94915882 ATOMIC_POSITIONS (angstrom) H -2.143200035 2.313415401 0.000000933 H 2.143200325 2.313413867 -0.000000347 H -1.824295356 -1.744481028 1.249851959 H 1.824296540 -1.744482757 1.249849605 H -1.824301154 -1.744484074 -1.249849263 H 1.824300595 -1.744486204 -1.249848233 Si -1.082949810 1.199971089 -0.000001007 Si 1.082949831 1.199972255 -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 first order wave-functions extrapolation Check: negative starting charge= -0.006125 first order charge density extrapolation Check: negative starting charge= -0.006121 total cpu time spent up to now is 0.49 secs per-process dynamical memory: 6.3 Mb 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 = 7.91E-10, avg # of iterations = 3.0 total cpu time spent up to now is 0.55 secs total energy = -37.94403335 Ry Harris-Foulkes estimate = -37.94403342 Ry estimated scf accuracy < 0.00000029 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.34E-09, avg # of iterations = 2.0 87 2.000000 -2.000000 -2.000000 -0.537993E-04 0.119837E-03 88 2.000000 -2.000000 2.000000 -0.537967E-04 0.119838E-03 89 2.000000 2.000000 -2.000000 -0.537960E-04 -0.119840E-03 90 2.000000 2.000000 2.000000 -0.537998E-04 -0.119838E-03 total cpu time spent up to now is 0.57 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.4846 -10.1024 -10.0762 -8.3831 -7.1853 -6.4759 -5.6861 -4.8827 -4.8622 -4.6547 -3.0043 ! total energy = -37.94403340 Ry Harris-Foulkes estimate = -37.94403338 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 = -0.00053609 0.00013483 0.00000000 atom 2 type 1 force = 0.00053661 0.00013542 0.00000001 atom 3 type 1 force = -0.00023137 -0.00051595 -0.00089857 atom 4 type 1 force = 0.00023093 -0.00051538 -0.00089889 atom 5 type 1 force = -0.00023127 -0.00051591 0.00089850 atom 6 type 1 force = 0.00023084 -0.00051529 0.00089891 atom 7 type 2 force = -0.00076591 0.00427759 -0.00000006 atom 8 type 2 force = 0.00076522 0.00427776 -0.00000006 atom 9 type 2 force = -0.00361136 -0.00338028 0.00000017 atom 10 type 2 force = 0.00361239 -0.00338279 0.00000000 Total force = 0.009584 Total SCF correction = 0.000122 Constrained forces (Ry/au): atom 1 type 1 force = -0.00053609 0.00013483 0.00000000 atom 2 type 1 force = 0.00053661 0.00013542 0.00000001 atom 3 type 1 force = -0.00023137 -0.00051595 -0.00089857 atom 4 type 1 force = 0.00023093 -0.00051538 -0.00089889 atom 5 type 1 force = -0.00023127 -0.00051591 0.00089850 atom 6 type 1 force = 0.00023084 -0.00051529 0.00089891 atom 7 type 2 force = -0.00094485 0.00047088 -0.00000006 atom 8 type 2 force = 0.00094423 0.00046966 -0.00000006 atom 9 type 2 force = 0.00000048 0.00042644 0.00000017 atom 10 type 2 force = 0.00000048 0.00042530 0.00000000 Total force = 0.002777 Damped Dynamics: convergence achieved in 3 steps End of damped dynamics calculation Final energy = -37.9440334011 Ry new unit-cell volume = 2744.00000 a.u.^3 ( 406.61884 Ang^3 ) 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 -2.143200035 2.313415401 0.000000933 H 2.143200325 2.313413867 -0.000000347 H -1.824295356 -1.744481028 1.249851959 H 1.824296540 -1.744482757 1.249849605 H -1.824301154 -1.744484074 -1.249849263 H 1.824300595 -1.744486204 -1.249848233 Si -1.082949810 1.199971089 -0.000001007 Si 1.082949831 1.199972255 -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 charge density from previous step total cpu time spent up to now is 0.60 secs per-process dynamical memory: 10.1 Mb 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 = 2.47E-09, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.538059E-04 0.119838E-03 88 2.000000 -2.000000 2.000000 -0.538032E-04 0.119840E-03 89 2.000000 2.000000 -2.000000 -0.538025E-04 -0.119841E-03 90 2.000000 2.000000 2.000000 -0.538063E-04 -0.119839E-03 total cpu time spent up to now is 0.65 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.4841 -10.1022 -10.0760 -8.3831 -7.1852 -6.4757 -5.6859 -4.8825 -4.8620 -4.6545 -3.0040 ! total energy = -37.94403341 Ry Harris-Foulkes estimate = -37.94403343 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 = -0.00054241 0.00013852 0.00000000 atom 2 type 1 force = 0.00054293 0.00013910 0.00000001 atom 3 type 1 force = -0.00023734 -0.00052464 -0.00091198 atom 4 type 1 force = 0.00023690 -0.00052406 -0.00091232 atom 5 type 1 force = -0.00023723 -0.00052460 0.00091191 atom 6 type 1 force = 0.00023680 -0.00052397 0.00091234 atom 7 type 2 force = -0.00077399 0.00429427 -0.00000006 atom 8 type 2 force = 0.00077329 0.00429446 -0.00000007 atom 9 type 2 force = -0.00361786 -0.00338328 0.00000017 atom 10 type 2 force = 0.00361890 -0.00338581 0.00000000 Total force = 0.009615 Total SCF correction = 0.000205 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 = -0.00054241 0.00013852 0.00000000 atom 2 type 1 force = 0.00054293 0.00013910 0.00000001 atom 3 type 1 force = -0.00023734 -0.00052464 -0.00091198 atom 4 type 1 force = 0.00023690 -0.00052406 -0.00091232 atom 5 type 1 force = -0.00023723 -0.00052460 0.00091191 atom 6 type 1 force = 0.00023680 -0.00052397 0.00091234 atom 7 type 2 force = -0.00093495 0.00086998 -0.00000006 atom 8 type 2 force = 0.00093756 0.00079978 -0.00000006 atom 9 type 2 force = -0.00030377 0.00004102 0.00000017 atom 10 type 2 force = 0.00030151 0.00010887 0.00000000 Total force = 0.002937 ATOMIC_POSITIONS (angstrom) H -2.143270893 2.313433496 0.000000932 H 2.143271250 2.313432038 -0.000000345 H -1.824326360 -1.744549563 1.249732823 H 1.824327487 -1.744551217 1.249730426 H -1.824332144 -1.744552604 -1.249730136 H 1.824331530 -1.744554652 -1.249729051 Si -1.082532666 1.211557148 -0.000001016 Si 1.082627924 1.209530445 -0.000001615 Si -1.201155694 -1.135910513 -0.000000898 Si 1.201059567 -1.133878578 -0.000001119 kinetic energy (Ekin) = 0.00000000 Ry temperature = 0.00000000 K Ekin + Etot (const) = -37.94403341 Ry MEAN-FORCE ESTIMATE -0.003771 -0.003790 -0.003382 Check: negative starting charge= -0.006121 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.006091 negative rho (up, down): 0.490E-06 0.000E+00 total cpu time spent up to now is 0.68 secs per-process dynamical memory: 10.1 Mb 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): 0.315E-07 0.000E+00 total cpu time spent up to now is 0.72 secs total energy = -37.94381996 Ry Harris-Foulkes estimate = -37.94388080 Ry estimated scf accuracy < 0.00016464 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 7.48E-07, avg # of iterations = 2.0 total cpu time spent up to now is 0.76 secs total energy = -37.94384586 Ry Harris-Foulkes estimate = -37.94384699 Ry estimated scf accuracy < 0.00001845 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 8.38E-08, avg # of iterations = 1.0 total cpu time spent up to now is 0.78 secs total energy = -37.94384693 Ry Harris-Foulkes estimate = -37.94384661 Ry estimated scf accuracy < 0.00000555 Ry iteration # 4 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.52E-08, avg # of iterations = 2.0 total cpu time spent up to now is 0.81 secs total energy = -37.94384717 Ry Harris-Foulkes estimate = -37.94384732 Ry estimated scf accuracy < 0.00000033 Ry iteration # 5 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.52E-09, avg # of iterations = 2.0 87 2.000000 -2.000000 -2.000000 -0.518775E-04 0.123292E-03 88 2.000000 -2.000000 2.000000 -0.518749E-04 0.123294E-03 89 2.000000 2.000000 -2.000000 -0.519619E-04 -0.124426E-03 90 2.000000 2.000000 2.000000 -0.519657E-04 -0.124425E-03 total cpu time spent up to now is 0.84 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.4196 -10.1253 -10.0743 -8.4210 -7.1705 -6.5054 -5.7395 -4.8913 -4.8243 -4.6163 -2.9892 ! total energy = -37.94384723 Ry Harris-Foulkes estimate = -37.94384723 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 = -0.00317096 0.00362041 0.00000000 atom 2 type 1 force = 0.00275787 0.00298952 0.00000001 atom 3 type 1 force = -0.00241276 -0.00250111 0.00205823 atom 4 type 1 force = 0.00225081 -0.00225541 0.00174608 atom 5 type 1 force = -0.00241267 -0.00250108 -0.00205829 atom 6 type 1 force = 0.00225074 -0.00225534 -0.00174607 atom 7 type 2 force = 0.00124350 -0.00742483 -0.00000007 atom 8 type 2 force = -0.00089605 -0.00530249 -0.00000006 atom 9 type 2 force = 0.00680957 0.00876081 0.00000016 atom 10 type 2 force = -0.00642005 0.00686951 0.00000001 Total force = 0.019896 Total SCF correction = 0.000092 Entering Dynamics: iteration = 2 time = 0.0015 pico-seconds Constrained forces (Ry/au): atom 1 type 1 force = -0.00317096 0.00362041 0.00000000 atom 2 type 1 force = 0.00275787 0.00298952 0.00000001 atom 3 type 1 force = -0.00241276 -0.00250111 0.00205823 atom 4 type 1 force = 0.00225081 -0.00225541 0.00174608 atom 5 type 1 force = -0.00241267 -0.00250108 -0.00205829 atom 6 type 1 force = 0.00225074 -0.00225534 -0.00174607 atom 7 type 2 force = 0.00165036 0.00062678 -0.00000007 atom 8 type 2 force = -0.00120201 0.00075162 -0.00000006 atom 9 type 2 force = 0.00014438 0.00070391 0.00000016 atom 10 type 2 force = 0.00014423 0.00082069 0.00000001 Total force = 0.010250 ATOMIC_POSITIONS (angstrom) H -2.143755982 2.313924537 0.000000931 H 2.143702444 2.313840739 -0.000000342 H -1.824672551 -1.744944825 1.249882561 H 1.824652465 -1.744914307 1.249839343 H -1.824678309 -1.744947857 -1.249879892 H 1.824656485 -1.744917721 -1.249837964 Si -1.081900692 1.223210015 -0.000001033 Si 1.082149758 1.219171713 -0.000001634 Si -1.210079006 -1.147270557 -0.000000854 Si 1.209925388 -1.143195735 -0.000001117 kinetic energy (Ekin) = 0.00437343 Ry temperature = 57.54240038 K Ekin + Etot (const) = -37.93947380 Ry MEAN-FORCE ESTIMATE -0.001170 -0.001516 -0.001211 first order wave-functions extrapolation Check: negative starting charge= -0.006091 first order charge density extrapolation Check: negative starting charge= -0.006063 total cpu time spent up to now is 0.87 secs per-process dynamical memory: 10.1 Mb 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 = 2.10E-09, avg # of iterations = 3.0 total cpu time spent up to now is 0.93 secs total energy = -37.94252209 Ry Harris-Foulkes estimate = -37.94252217 Ry estimated scf accuracy < 0.00000052 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.35E-09, avg # of iterations = 1.0 87 2.000000 -2.000000 -2.000000 -0.504716E-04 0.126899E-03 88 2.000000 -2.000000 2.000000 -0.504690E-04 0.126901E-03 89 2.000000 2.000000 -2.000000 -0.506184E-04 -0.129120E-03 90 2.000000 2.000000 2.000000 -0.506222E-04 -0.129119E-03 total cpu time spent up to now is 0.95 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.3575 -10.1476 -10.0731 -8.4554 -7.1545 -6.5344 -5.7913 -4.8995 -4.7850 -4.5784 -2.9751 ! total energy = -37.94252214 Ry Harris-Foulkes estimate = -37.94252212 Ry estimated scf accuracy < 0.00000009 Ry convergence has been achieved in 2 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00562134 0.00687122 0.00000000 atom 2 type 1 force = 0.00482274 0.00565328 0.00000001 atom 3 type 1 force = -0.00448661 -0.00436469 0.00492910 atom 4 type 1 force = 0.00417201 -0.00388902 0.00431311 atom 5 type 1 force = -0.00448653 -0.00436467 -0.00492915 atom 6 type 1 force = 0.00417196 -0.00388897 -0.00431311 atom 7 type 2 force = 0.00280612 -0.01824654 -0.00000007 atom 8 type 2 force = -0.00214381 -0.01425736 -0.00000006 atom 9 type 2 force = 0.01671523 0.02002211 0.00000013 atom 10 type 2 force = -0.01594976 0.01646465 0.00000002 Total force = 0.046018 Total SCF correction = 0.000133 Entering Dynamics: iteration = 3 time = 0.0022 pico-seconds Constrained forces (Ry/au): atom 1 type 1 force = -0.00562134 0.00687122 0.00000000 atom 2 type 1 force = 0.00482274 0.00565328 0.00000001 atom 3 type 1 force = -0.00448661 -0.00436469 0.00492910 atom 4 type 1 force = 0.00417201 -0.00388902 0.00431311 atom 5 type 1 force = -0.00448653 -0.00436467 -0.00492915 atom 6 type 1 force = 0.00417196 -0.00388897 -0.00431311 atom 7 type 2 force = 0.00383484 0.00077825 -0.00000007 atom 8 type 2 force = -0.00297057 0.00102815 -0.00000006 atom 9 type 2 force = 0.00028198 0.00097139 0.00000013 atom 10 type 2 force = 0.00028153 0.00120508 0.00000003 Total force = 0.019774 ATOMIC_POSITIONS (angstrom) H -2.144975405 2.315313187 0.000000931 H 2.144763648 2.314987946 -0.000000337 H -1.825604841 -1.745910262 1.250676204 H 1.825522446 -1.745785434 1.250511697 H -1.825610564 -1.745913282 -1.250673557 H 1.825526436 -1.745788818 -1.250510312 Si -1.080768571 1.234949545 -0.000001060 Si 1.081284348 1.228932279 -0.000001661 Si -1.218964670 -1.158488703 -0.000000792 Si 1.218827175 -1.152340457 -0.000001112 kinetic energy (Ekin) = 0.00441025 Ry temperature = 58.02686458 K Ekin + Etot (const) = -37.93811190 Ry MEAN-FORCE ESTIMATE 0.001504 0.000776 0.001017 second order wave-functions extrapolation Check: negative starting charge= -0.006063 second order charge density extrapolation Check: negative starting charge= -0.006039 total cpu time spent up to now is 0.99 secs per-process dynamical memory: 10.1 Mb 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 = 3.25E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1.05 secs total energy = -37.94025028 Ry Harris-Foulkes estimate = -37.94025094 Ry estimated scf accuracy < 0.00000136 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 6.20E-09, avg # of iterations = 2.0 87 2.000000 -2.000000 -2.000000 -0.501232E-04 0.130818E-03 88 2.000000 -2.000000 2.000000 -0.501206E-04 0.130820E-03 89 2.000000 2.000000 -2.000000 -0.502853E-04 -0.134112E-03 90 2.000000 2.000000 2.000000 -0.502892E-04 -0.134110E-03 total cpu time spent up to now is 1.07 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.2989 -10.1694 -10.0718 -8.4853 -7.1375 -6.5621 -5.8406 -4.9087 -4.7444 -4.5411 -2.9636 ! total energy = -37.94025057 Ry Harris-Foulkes estimate = -37.94025059 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 = -0.00759928 0.00961268 0.00000001 atom 2 type 1 force = 0.00650222 0.00791876 0.00000001 atom 3 type 1 force = -0.00635134 -0.00599342 0.00742243 atom 4 type 1 force = 0.00589570 -0.00532254 0.00654249 atom 5 type 1 force = -0.00635126 -0.00599340 -0.00742244 atom 6 type 1 force = 0.00589567 -0.00532251 -0.00654252 atom 7 type 2 force = 0.00333609 -0.02791683 -0.00000007 atom 8 type 2 force = -0.00242383 -0.02236166 -0.00000006 atom 9 type 2 force = 0.02587733 0.03017613 0.00000009 atom 10 type 2 force = -0.02478130 0.02520278 0.00000004 Total force = 0.069682 Total SCF correction = 0.000245 Entering Dynamics: iteration = 4 time = 0.0029 pico-seconds Constrained forces (Ry/au): atom 1 type 1 force = -0.00759928 0.00961268 0.00000001 atom 2 type 1 force = 0.00650222 0.00791876 0.00000001 atom 3 type 1 force = -0.00635134 -0.00599342 0.00742243 atom 4 type 1 force = 0.00589570 -0.00532254 0.00654249 atom 5 type 1 force = -0.00635126 -0.00599340 -0.00742244 atom 6 type 1 force = 0.00589567 -0.00532251 -0.00654252 atom 7 type 2 force = 0.00500378 0.00096611 -0.00000007 atom 8 type 2 force = -0.00379220 0.00132900 -0.00000006 atom 9 type 2 force = 0.00039882 0.00123314 0.00000009 atom 10 type 2 force = 0.00039790 0.00157217 0.00000005 Total force = 0.027858 ATOMIC_POSITIONS (angstrom) H -2.147187546 2.317957572 0.000000932 H 2.146674258 2.317169604 -0.000000331 H -1.827366827 -1.747658639 1.252439462 H 1.827162601 -1.747351860 1.252038716 H -1.827372505 -1.747661643 -1.252436839 H 1.827166557 -1.747355212 -1.252037330 Si -1.078983757 1.246798558 -0.000001096 Si 1.079924512 1.238849816 -0.000001696 Si -1.227797270 -1.169529038 -0.000000718 Si 1.227779979 -1.161263160 -0.000001101 kinetic energy (Ekin) = 0.00458594 Ry temperature = 60.33846702 K Ekin + Etot (const) = -37.93566463 Ry MEAN-FORCE ESTIMATE 0.004096 0.002994 0.003195 second order wave-functions extrapolation Check: negative starting charge= -0.006039 second order charge density extrapolation Check: negative starting charge= -0.006027 total cpu time spent up to now is 1.11 secs per-process dynamical memory: 10.1 Mb 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 = 2.47E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1.17 secs total energy = -37.93727196 Ry Harris-Foulkes estimate = -37.93727243 Ry estimated scf accuracy < 0.00000097 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 4.39E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1.20 secs total energy = -37.93727210 Ry Harris-Foulkes estimate = -37.93727215 Ry estimated scf accuracy < 0.00000014 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 6.47E-10, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.515149E-04 0.135100E-03 88 2.000000 -2.000000 2.000000 -0.515123E-04 0.135102E-03 89 2.000000 2.000000 -2.000000 -0.516564E-04 -0.139379E-03 90 2.000000 2.000000 2.000000 -0.516602E-04 -0.139377E-03 total cpu time spent up to now is 1.23 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.2429 -10.1882 -10.0670 -8.5062 -7.1178 -6.5850 -5.8835 -4.9183 -4.7022 -4.5039 -2.9542 ! total energy = -37.93727213 Ry Harris-Foulkes estimate = -37.93727214 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 = -0.00882973 0.01158895 0.00000001 atom 2 type 1 force = 0.00758428 0.00956343 0.00000001 atom 3 type 1 force = -0.00784223 -0.00724859 0.00930350 atom 4 type 1 force = 0.00729596 -0.00642078 0.00823407 atom 5 type 1 force = -0.00784215 -0.00724856 -0.00930346 atom 6 type 1 force = 0.00729594 -0.00642076 -0.00823411 atom 7 type 2 force = 0.00235953 -0.03623912 -0.00000006 atom 8 type 2 force = -0.00136373 -0.02949041 -0.00000005 atom 9 type 2 force = 0.03404444 0.03902365 0.00000003 atom 10 type 2 force = -0.03270232 0.03289218 0.00000006 Total force = 0.090059 Total SCF correction = 0.000076 Entering Dynamics: iteration = 5 time = 0.0036 pico-seconds Constrained forces (Ry/au): atom 1 type 1 force = -0.00882973 0.01158895 0.00000001 atom 2 type 1 force = 0.00758428 0.00956343 0.00000001 atom 3 type 1 force = -0.00784223 -0.00724859 0.00930350 atom 4 type 1 force = 0.00729596 -0.00642078 0.00823407 atom 5 type 1 force = -0.00784215 -0.00724856 -0.00930346 atom 6 type 1 force = 0.00729594 -0.00642076 -0.00823411 atom 7 type 2 force = 0.00466590 0.00121004 -0.00000007 atom 8 type 2 force = -0.00328129 0.00163715 -0.00000006 atom 9 type 2 force = 0.00047737 0.00146926 0.00000004 atom 10 type 2 force = 0.00047595 0.00186985 0.00000006 Total force = 0.033612 ATOMIC_POSITIONS (angstrom) H -2.150553143 2.322115860 0.000000934 H 2.149575627 2.320600564 -0.000000322 H -1.830153269 -1.750353921 1.255418065 H 1.829755852 -1.749757053 1.254641379 H -1.830158891 -1.750356906 -1.255415461 H 1.829759770 -1.749760371 -1.254639995 Si -1.076590554 1.258787253 -0.000001140 Si 1.078137150 1.248963033 -0.000001739 Si -1.236566377 -1.180359049 -0.000000639 Si 1.236793838 -1.169923411 -0.000001082 kinetic energy (Ekin) = 0.00502021 Ry temperature = 66.05232486 K Ekin + Etot (const) = -37.93225192 Ry MEAN-FORCE ESTIMATE 0.006540 0.005094 0.005267 calculation of the mean force second order wave-functions extrapolation charge density from previous step total cpu time spent up to now is 1.24 secs per-process dynamical memory: 10.1 Mb 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 1.29 secs total energy = -37.93006874 Ry Harris-Foulkes estimate = -37.93850060 Ry estimated scf accuracy < 0.01559592 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 7.09E-05, avg # of iterations = 2.0 total cpu time spent up to now is 1.32 secs total energy = -37.93372133 Ry Harris-Foulkes estimate = -37.93392473 Ry estimated scf accuracy < 0.00046060 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.09E-06, avg # of iterations = 2.0 total cpu time spent up to now is 1.35 secs total energy = -37.93380694 Ry Harris-Foulkes estimate = -37.93380988 Ry estimated scf accuracy < 0.00002361 Ry iteration # 4 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.07E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1.38 secs total energy = -37.93381053 Ry Harris-Foulkes estimate = -37.93381024 Ry estimated scf accuracy < 0.00000339 Ry iteration # 5 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.54E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1.41 secs total energy = -37.93381085 Ry Harris-Foulkes estimate = -37.93381077 Ry estimated scf accuracy < 0.00000051 Ry iteration # 6 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.34E-09, avg # of iterations = 2.0 87 2.000000 -2.000000 -2.000000 -0.549061E-04 0.139804E-03 88 2.000000 -2.000000 2.000000 -0.549035E-04 0.139805E-03 89 2.000000 2.000000 -2.000000 -0.549401E-04 -0.145061E-03 90 2.000000 2.000000 2.000000 -0.549440E-04 -0.145060E-03 total cpu time spent up to now is 1.44 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.1894 -10.2045 -10.0591 -8.5189 -7.0964 -6.6034 -5.9205 -4.9291 -4.6595 -4.4678 -2.9479 ! total energy = -37.93381087 Ry Harris-Foulkes estimate = -37.93381089 Ry estimated scf accuracy < 0.00000004 Ry convergence has been achieved in 6 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00915060 0.01263708 0.00000001 atom 2 type 1 force = 0.00797539 0.01051099 0.00000001 atom 3 type 1 force = -0.00886869 -0.00803213 0.01028635 atom 4 type 1 force = 0.00828219 -0.00711084 0.00914113 atom 5 type 1 force = -0.00886861 -0.00803209 -0.01028627 atom 6 type 1 force = 0.00828218 -0.00711084 -0.00914118 atom 7 type 2 force = -0.00024334 -0.04307786 -0.00000005 atom 8 type 2 force = 0.00110979 -0.03551175 -0.00000004 atom 9 type 2 force = 0.04100813 0.04638237 -0.00000003 atom 10 type 2 force = -0.03952645 0.03934507 0.00000007 Total force = 0.106688 Total SCF correction = 0.000241 Constrained forces (Ry/au): atom 1 type 1 force = -0.00915060 0.01263708 0.00000001 atom 2 type 1 force = 0.00797539 0.01051099 0.00000001 atom 3 type 1 force = -0.00886869 -0.00803213 0.01028635 atom 4 type 1 force = 0.00828219 -0.00711084 0.00914113 atom 5 type 1 force = -0.00886861 -0.00803209 -0.01028627 atom 6 type 1 force = 0.00828218 -0.00711084 -0.00914118 atom 7 type 2 force = 0.00268049 0.00150174 -0.00000006 atom 8 type 2 force = -0.00134638 0.00193518 -0.00000005 atom 9 type 2 force = 0.00050788 0.00164423 -0.00000001 atom 10 type 2 force = 0.00050614 0.00205669 0.00000007 Total force = 0.036652 Damped Dynamics Calculation Entering Dynamics: iteration = 1 ATOMIC_POSITIONS (angstrom) H -2.151748515 2.323766682 0.000000935 H 2.150617478 2.321973648 -0.000000321 H -1.831311815 -1.751403184 1.256761804 H 1.830837781 -1.750685964 1.255835515 H -1.831317425 -1.751406164 -1.256759189 H 1.830841697 -1.750689283 -1.255834137 Si -1.076240393 1.258983430 -0.000001148 Si 1.077961268 1.249215831 -0.000001745 Si -1.236500031 -1.180144257 -0.000000640 Si 1.236859957 -1.169654739 -0.000001072 MEAN-FORCE ESTIMATE 0.011169 0.009382 0.009394 Check: negative starting charge= -0.006022 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.006033 negative rho (up, down): 0.223E-06 0.000E+00 total cpu time spent up to now is 1.46 secs per-process dynamical memory: 10.1 Mb 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 = 1.75E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1.52 secs total energy = -37.93412903 Ry Harris-Foulkes estimate = -37.93412953 Ry estimated scf accuracy < 0.00000408 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.86E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1.54 secs total energy = -37.93412942 Ry Harris-Foulkes estimate = -37.93412924 Ry estimated scf accuracy < 0.00000074 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 3.38E-09, avg # of iterations = 2.0 87 2.000000 -2.000000 -2.000000 -0.570889E-04 0.140248E-03 88 2.000000 -2.000000 2.000000 -0.570863E-04 0.140249E-03 89 2.000000 2.000000 -2.000000 -0.570684E-04 -0.145515E-03 90 2.000000 2.000000 2.000000 -0.570722E-04 -0.145514E-03 total cpu time spent up to now is 1.57 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.1884 -10.2006 -10.0534 -8.5115 -7.0942 -6.5968 -5.9132 -4.9305 -4.6599 -4.4683 -2.9493 ! total energy = -37.93412954 Ry Harris-Foulkes estimate = -37.93412950 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 = -0.00827235 0.01176820 0.00000001 atom 2 type 1 force = 0.00729222 0.00983729 0.00000001 atom 3 type 1 force = -0.00834494 -0.00751434 0.00924803 atom 4 type 1 force = 0.00781618 -0.00664764 0.00823182 atom 5 type 1 force = -0.00834485 -0.00751430 -0.00924796 atom 6 type 1 force = 0.00781616 -0.00664764 -0.00823186 atom 7 type 2 force = -0.00145766 -0.04224981 -0.00000005 atom 8 type 2 force = 0.00213498 -0.03488191 -0.00000004 atom 9 type 2 force = 0.04001294 0.04539236 -0.00000002 atom 10 type 2 force = -0.03865266 0.03845778 0.00000006 Total force = 0.103775 Total SCF correction = 0.000167 Constrained forces (Ry/au): atom 1 type 1 force = -0.00827235 0.01176820 0.00000001 atom 2 type 1 force = 0.00729222 0.00983729 0.00000001 atom 3 type 1 force = -0.00834494 -0.00751434 0.00924803 atom 4 type 1 force = 0.00781618 -0.00664764 0.00823182 atom 5 type 1 force = -0.00834485 -0.00751430 -0.00924796 atom 6 type 1 force = 0.00781616 -0.00664764 -0.00823186 atom 7 type 2 force = 0.00141436 0.00146183 -0.00000006 atom 8 type 2 force = -0.00027746 0.00184186 -0.00000005 atom 9 type 2 force = 0.00045112 0.00152512 0.00000000 atom 10 type 2 force = 0.00044957 0.00188962 0.00000006 Total force = 0.033766 Entering Dynamics: iteration = 2 = 0.98564182 ATOMIC_POSITIONS (angstrom) H -2.156342091 2.330848475 0.000000937 H 2.154797637 2.327969104 -0.000000317 H -1.836466383 -1.755978319 1.261815968 H 1.835701030 -1.754726041 1.260355731 H -1.836471929 -1.755981273 -1.261813320 H 1.835704920 -1.754729345 -1.260354367 Si -1.077059289 1.259960909 -0.000001184 Si 1.079301488 1.250385554 -0.000001778 Si -1.236262277 -1.179235839 -0.000000625 Si 1.237096896 -1.168557224 -0.000001043 MEAN-FORCE ESTIMATE 0.014747 0.012388 0.012378 first order wave-functions extrapolation Check: negative starting charge= -0.006033 first order charge density extrapolation Check: negative starting charge= -0.006062 negative rho (up, down): 0.327E-04 0.000E+00 total cpu time spent up to now is 1.60 secs per-process dynamical memory: 10.1 Mb 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): 0.643E-05 0.000E+00 total cpu time spent up to now is 1.64 secs total energy = -37.93520198 Ry Harris-Foulkes estimate = -37.93520941 Ry estimated scf accuracy < 0.00004136 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.88E-07, avg # of iterations = 2.0 negative rho (up, down): 0.410E-07 0.000E+00 total cpu time spent up to now is 1.67 secs total energy = -37.93520731 Ry Harris-Foulkes estimate = -37.93520539 Ry estimated scf accuracy < 0.00000653 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.97E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1.70 secs total energy = -37.93520853 Ry Harris-Foulkes estimate = -37.93520784 Ry estimated scf accuracy < 0.00000069 Ry iteration # 4 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 3.13E-09, avg # of iterations = 2.0 87 2.000000 -2.000000 -2.000000 -0.652400E-04 0.141851E-03 88 2.000000 -2.000000 2.000000 -0.652374E-04 0.141852E-03 89 2.000000 2.000000 -2.000000 -0.650390E-04 -0.147200E-03 90 2.000000 2.000000 2.000000 -0.650427E-04 -0.147198E-03 total cpu time spent up to now is 1.72 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.1796 -10.1818 -10.0317 -8.4880 -7.0860 -6.5689 -5.8832 -4.9301 -4.6662 -4.4712 -2.9493 ! total energy = -37.93520863 Ry Harris-Foulkes estimate = -37.93520861 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 = -0.00553245 0.00898706 0.00000000 atom 2 type 1 force = 0.00519583 0.00767184 0.00000000 atom 3 type 1 force = -0.00628066 -0.00551786 0.00531097 atom 4 type 1 force = 0.00599255 -0.00484283 0.00474386 atom 5 type 1 force = -0.00628056 -0.00551782 -0.00531092 atom 6 type 1 force = 0.00599250 -0.00484280 -0.00474388 atom 7 type 2 force = -0.00297358 -0.03956068 -0.00000004 atom 8 type 2 force = 0.00299276 -0.03282099 -0.00000003 atom 9 type 2 force = 0.03596828 0.04151142 0.00000001 atom 10 type 2 force = -0.03507469 0.03493266 0.00000004 Total force = 0.093192 Total SCF correction = 0.000222 Constrained forces (Ry/au): atom 1 type 1 force = -0.00553245 0.00898706 0.00000000 atom 2 type 1 force = 0.00519583 0.00767184 0.00000000 atom 3 type 1 force = -0.00628066 -0.00551786 0.00531097 atom 4 type 1 force = 0.00599255 -0.00484283 0.00474386 atom 5 type 1 force = -0.00628056 -0.00551782 -0.00531092 atom 6 type 1 force = 0.00599250 -0.00484280 -0.00474388 atom 7 type 2 force = -0.00033130 0.00092238 -0.00000005 atom 8 type 2 force = 0.00077705 0.00114501 -0.00000004 atom 9 type 2 force = 0.00023400 0.00088549 0.00000002 atom 10 type 2 force = 0.00023303 0.00110953 0.00000004 Total force = 0.023710 Entering Dynamics: iteration = 3 = 0.99441328 ATOMIC_POSITIONS (angstrom) H -2.163418010 2.343008774 0.000000934 H 2.161595778 2.338429441 -0.000000312 H -1.845179147 -1.763567255 1.268599339 H 1.844040415 -1.761384313 1.266444340 H -1.845184552 -1.763570154 -1.268596641 H 1.844044230 -1.761387573 -1.266442992 Si -1.079689076 1.261391165 -0.000001251 Si 1.082378864 1.252076758 -0.000001837 Si -1.235973175 -1.177994460 -0.000000579 Si 1.237384677 -1.167046382 -0.000001000 MEAN-FORCE ESTIMATE 0.016131 0.013546 0.013420 second order wave-functions extrapolation Check: negative starting charge= -0.006062 second order charge density extrapolation Check: negative starting charge= -0.006070 negative rho (up, down): 0.158E-06 0.000E+00 total cpu time spent up to now is 1.76 secs per-process dynamical memory: 10.1 Mb 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 = 8.16E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1.81 secs total energy = -37.93621654 Ry Harris-Foulkes estimate = -37.93621718 Ry estimated scf accuracy < 0.00000235 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.07E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1.84 secs total energy = -37.93621703 Ry Harris-Foulkes estimate = -37.93621692 Ry estimated scf accuracy < 0.00000018 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 8.39E-10, avg # of iterations = 2.0 87 2.000000 -2.000000 -2.000000 -0.772275E-04 0.144695E-03 88 2.000000 -2.000000 2.000000 -0.772249E-04 0.144697E-03 89 2.000000 2.000000 -2.000000 -0.768053E-04 -0.150346E-03 90 2.000000 2.000000 2.000000 -0.768090E-04 -0.150345E-03 total cpu time spent up to now is 1.87 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.1648 -10.1512 -10.0007 -8.4524 -7.0732 -6.5247 -5.8354 -4.9268 -4.6795 -4.4782 -2.9465 ! total energy = -37.93621711 Ry Harris-Foulkes estimate = -37.93621704 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 = -0.00157519 0.00482251 -0.00000001 atom 2 type 1 force = 0.00194944 0.00422093 0.00000000 atom 3 type 1 force = -0.00322525 -0.00258946 -0.00017913 atom 4 type 1 force = 0.00323854 -0.00216905 -0.00018476 atom 5 type 1 force = -0.00322514 -0.00258942 0.00017915 atom 6 type 1 force = 0.00323847 -0.00216900 0.00018475 atom 7 type 2 force = -0.00358674 -0.03553075 -0.00000002 atom 8 type 2 force = 0.00289512 -0.02952912 -0.00000002 atom 9 type 2 force = 0.02994979 0.03581595 0.00000002 atom 10 type 2 force = -0.02965903 0.02971741 0.00000002 Total force = 0.078805 Total SCF correction = 0.000103 Constrained forces (Ry/au): atom 1 type 1 force = -0.00157519 0.00482251 -0.00000001 atom 2 type 1 force = 0.00194944 0.00422093 0.00000000 atom 3 type 1 force = -0.00322525 -0.00258946 -0.00017913 atom 4 type 1 force = 0.00323854 -0.00216905 -0.00018476 atom 5 type 1 force = -0.00322514 -0.00258942 0.00017915 atom 6 type 1 force = 0.00323847 -0.00216900 0.00018475 atom 7 type 2 force = -0.00130260 0.00012158 -0.00000003 atom 8 type 2 force = 0.00099094 0.00018865 -0.00000003 atom 9 type 2 force = -0.00004442 0.00004097 0.00000004 atom 10 type 2 force = -0.00004478 0.00012229 0.00000002 Total force = 0.010716 Entering Dynamics: iteration = 4 = 0.98395618 ATOMIC_POSITIONS (angstrom) H -2.170747189 2.358586309 0.000000916 H 2.169245033 2.351934229 -0.000000313 H -1.856089262 -1.772762831 1.273386195 H 1.854688119 -1.769313118 1.270712871 H -1.856094406 -1.772765630 -1.273383435 H 1.854691780 -1.769316284 -1.270711537 Si -1.083856699 1.262672570 -0.000001345 Si 1.086444505 1.253638779 -0.000001919 Si -1.235819273 -1.176986099 -0.000000491 Si 1.237537393 -1.165731923 -0.000000941 MEAN-FORCE ESTIMATE 0.016478 0.013815 0.013507 second order wave-functions extrapolation Check: negative starting charge= -0.006070 second order charge density extrapolation Check: negative starting charge= -0.006042 total cpu time spent up to now is 1.91 secs per-process dynamical memory: 10.1 Mb 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 = 7.82E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1.96 secs total energy = -37.93646911 Ry Harris-Foulkes estimate = -37.93646974 Ry estimated scf accuracy < 0.00000182 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 8.26E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1.99 secs total energy = -37.93646950 Ry Harris-Foulkes estimate = -37.93646947 Ry estimated scf accuracy < 0.00000018 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 8.36E-10, avg # of iterations = 2.0 87 2.000000 -2.000000 -2.000000 -0.887391E-04 0.148873E-03 88 2.000000 -2.000000 2.000000 -0.887365E-04 0.148874E-03 89 2.000000 2.000000 -2.000000 -0.881804E-04 -0.155136E-03 90 2.000000 2.000000 2.000000 -0.881839E-04 -0.155134E-03 total cpu time spent up to now is 2.02 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.1487 -10.1185 -9.9726 -8.4148 -7.0602 -6.4768 -5.7845 -4.9220 -4.6994 -4.4898 -2.9414 ! total energy = -37.93646954 Ry Harris-Foulkes estimate = -37.93646950 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 = 0.00265256 0.00013667 -0.00000002 atom 2 type 1 force = -0.00185301 0.00003656 -0.00000001 atom 3 type 1 force = -0.00016484 0.00029915 -0.00505570 atom 4 type 1 force = 0.00040368 0.00050428 -0.00463818 atom 5 type 1 force = -0.00016472 0.00029920 0.00505570 atom 6 type 1 force = 0.00040359 0.00050433 0.00463818 atom 7 type 2 force = -0.00303421 -0.03100331 0.00000000 atom 8 type 2 force = 0.00194252 -0.02554820 0.00000000 atom 9 type 2 force = 0.02391600 0.03022649 0.00000003 atom 10 type 2 force = -0.02410158 0.02454482 0.00000000 Total force = 0.066344 Total SCF correction = 0.000074 Constrained forces (Ry/au): atom 1 type 1 force = 0.00265256 0.00013667 -0.00000002 atom 2 type 1 force = -0.00185301 0.00003656 -0.00000001 atom 3 type 1 force = -0.00016484 0.00029915 -0.00505570 atom 4 type 1 force = 0.00040368 0.00050428 -0.00463818 atom 5 type 1 force = -0.00016472 0.00029920 0.00505570 atom 6 type 1 force = 0.00040359 0.00050433 0.00463818 atom 7 type 2 force = -0.00112873 -0.00041206 -0.00000001 atom 8 type 2 force = 0.00037393 -0.00043119 -0.00000001 atom 9 type 2 force = -0.00026125 -0.00046610 0.00000004 atom 10 type 2 force = -0.00026123 -0.00047085 0.00000001 Total force = 0.010395 Entering Dynamics: iteration = 5 = -0.82546018 ATOMIC_POSITIONS (angstrom) H -2.170219131 2.358088318 0.000000914 H 2.168795057 2.351495488 -0.000000315 H -1.855742816 -1.772422947 1.272671129 H 1.854377131 -1.768993398 1.270061433 H -1.855747956 -1.772425745 -1.272668371 H 1.854380788 -1.768996560 -1.270060098 Si -1.083833497 1.262580787 -0.000001343 Si 1.086340402 1.253535259 -0.000001917 Si -1.235853341 -1.177074219 -0.000000490 Si 1.237503366 -1.165830983 -0.000000942 MEAN-FORCE ESTIMATE 0.016286 0.013609 0.013112 second order wave-functions extrapolation Check: negative starting charge= -0.006042 second order charge density extrapolation Check: negative starting charge= -0.006043 total cpu time spent up to now is 2.06 secs per-process dynamical memory: 10.1 Mb 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 = 7.27E-11, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.878094E-04 0.148832E-03 88 2.000000 -2.000000 2.000000 -0.878068E-04 0.148833E-03 89 2.000000 2.000000 -2.000000 -0.872742E-04 -0.155094E-03 90 2.000000 2.000000 2.000000 -0.872777E-04 -0.155093E-03 total cpu time spent up to now is 2.11 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.1493 -10.1201 -9.9746 -8.4172 -7.0612 -6.4788 -5.7868 -4.9220 -4.6994 -4.4895 -2.9414 ! total energy = -37.93649753 Ry Harris-Foulkes estimate = -37.93649749 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 = 0.00242323 0.00036460 -0.00000002 atom 2 type 1 force = -0.00168288 0.00020732 -0.00000001 atom 3 type 1 force = -0.00035241 0.00011569 -0.00467179 atom 4 type 1 force = 0.00056980 0.00033736 -0.00429520 atom 5 type 1 force = -0.00035229 0.00011573 0.00467180 atom 6 type 1 force = 0.00056971 0.00033741 0.00429520 atom 7 type 2 force = -0.00288345 -0.03121484 0.00000000 atom 8 type 2 force = 0.00184936 -0.02570932 0.00000000 atom 9 type 2 force = 0.02428156 0.03057836 0.00000003 atom 10 type 2 force = -0.02442263 0.02486769 0.00000001 Total force = 0.066911 Total SCF correction = 0.000090 Constrained forces (Ry/au): atom 1 type 1 force = 0.00242323 0.00036460 -0.00000002 atom 2 type 1 force = -0.00168288 0.00020732 -0.00000001 atom 3 type 1 force = -0.00035241 0.00011569 -0.00467179 atom 4 type 1 force = 0.00056980 0.00033736 -0.00429520 atom 5 type 1 force = -0.00035229 0.00011573 0.00467180 atom 6 type 1 force = 0.00056971 0.00033741 0.00429520 atom 7 type 2 force = -0.00096002 -0.00034717 -0.00000001 atom 8 type 2 force = 0.00026513 -0.00035367 -0.00000001 atom 9 type 2 force = -0.00024012 -0.00039203 0.00000004 atom 10 type 2 force = -0.00024015 -0.00038524 0.00000001 Total force = 0.009604 Entering Dynamics: iteration = 6 = 0.83716124 ATOMIC_POSITIONS (angstrom) H -2.168654458 2.357946555 0.000000901 H 2.167628554 2.351284705 -0.000000323 H -1.855717647 -1.772167741 1.269922446 H 1.854479151 -1.768633876 1.267531332 H -1.855722723 -1.772170516 -1.269919686 H 1.854482760 -1.768637010 -1.267529997 Si -1.084101835 1.262365905 -0.000001348 Si 1.086230264 1.253316545 -0.000001919 Si -1.235990374 -1.177297236 -0.000000470 Si 1.237366310 -1.166051330 -0.000000935 MEAN-FORCE ESTIMATE 0.016168 0.013480 0.012853 second order wave-functions extrapolation Check: negative starting charge= -0.006043 second order charge density extrapolation Check: negative starting charge= -0.006039 total cpu time spent up to now is 2.14 secs per-process dynamical memory: 10.1 Mb 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 = 9.30E-09, avg # of iterations = 2.0 total cpu time spent up to now is 2.20 secs total energy = -37.93658635 Ry Harris-Foulkes estimate = -37.93658755 Ry estimated scf accuracy < 0.00000229 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 3.0 total cpu time spent up to now is 2.23 secs total energy = -37.93658674 Ry Harris-Foulkes estimate = -37.93658690 Ry estimated scf accuracy < 0.00000038 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.74E-09, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.850638E-04 0.149348E-03 88 2.000000 -2.000000 2.000000 -0.850612E-04 0.149349E-03 89 2.000000 2.000000 -2.000000 -0.845989E-04 -0.155738E-03 90 2.000000 2.000000 2.000000 -0.846024E-04 -0.155737E-03 total cpu time spent up to now is 2.26 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.1512 -10.1247 -9.9815 -8.4230 -7.0641 -6.4832 -5.7923 -4.9229 -4.7015 -4.4909 -2.9410 ! total energy = -37.93658683 Ry Harris-Foulkes estimate = -37.93658684 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 = 0.00194792 0.00075206 -0.00000002 atom 2 type 1 force = -0.00139384 0.00044952 -0.00000001 atom 3 type 1 force = -0.00078931 -0.00032692 -0.00350286 atom 4 type 1 force = 0.00093125 -0.00005925 -0.00325334 atom 5 type 1 force = -0.00078920 -0.00032688 0.00350287 atom 6 type 1 force = 0.00093117 -0.00005920 0.00325334 atom 7 type 2 force = -0.00226912 -0.03160385 0.00000000 atom 8 type 2 force = 0.00142449 -0.02595639 0.00000000 atom 9 type 2 force = 0.02516578 0.03146562 0.00000002 atom 10 type 2 force = -0.02515914 0.02566529 0.00000001 Total force = 0.068193 Total SCF correction = 0.000113 Constrained forces (Ry/au): atom 1 type 1 force = 0.00194792 0.00075206 -0.00000002 atom 2 type 1 force = -0.00139384 0.00044952 -0.00000001 atom 3 type 1 force = -0.00078931 -0.00032692 -0.00350286 atom 4 type 1 force = 0.00093125 -0.00005925 -0.00325334 atom 5 type 1 force = -0.00078920 -0.00032688 0.00350287 atom 6 type 1 force = 0.00093117 -0.00005920 0.00325334 atom 7 type 2 force = -0.00030887 -0.00011789 -0.00000001 atom 8 type 2 force = -0.00019117 -0.00009310 -0.00000001 atom 9 type 2 force = -0.00016890 -0.00012661 0.00000003 atom 10 type 2 force = -0.00016905 -0.00009172 0.00000002 Total force = 0.007460 Entering Dynamics: iteration = 7 = 0.92580240 ATOMIC_POSITIONS (angstrom) H -2.166085554 2.359385931 0.000000870 H 2.165870564 2.352263314 -0.000000341 H -1.857043988 -1.772801833 1.264953961 H 1.856012341 -1.768868920 1.262919269 H -1.857048895 -1.772804548 -1.264951189 H 1.856015830 -1.768871986 -1.262917938 Si -1.084697643 1.262183577 -0.000001369 Si 1.086091852 1.253173373 -0.000001932 Si -1.236235471 -1.177501588 -0.000000419 Si 1.237120966 -1.166201320 -0.000000912 MEAN-FORCE ESTIMATE 0.016119 0.013414 0.012707 second order wave-functions extrapolation Check: negative starting charge= -0.006039 second order charge density extrapolation Check: negative starting charge= -0.006022 total cpu time spent up to now is 2.29 secs per-process dynamical memory: 10.1 Mb 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 = 2.99E-08, avg # of iterations = 2.0 total cpu time spent up to now is 2.34 secs total energy = -37.93670599 Ry Harris-Foulkes estimate = -37.93670987 Ry estimated scf accuracy < 0.00000732 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 3.33E-08, avg # of iterations = 3.0 total cpu time spent up to now is 2.37 secs total energy = -37.93670755 Ry Harris-Foulkes estimate = -37.93670825 Ry estimated scf accuracy < 0.00000179 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 8.14E-09, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.807442E-04 0.150990E-03 88 2.000000 -2.000000 2.000000 -0.807417E-04 0.150992E-03 89 2.000000 2.000000 -2.000000 -0.804474E-04 -0.157688E-03 90 2.000000 2.000000 2.000000 -0.804508E-04 -0.157687E-03 total cpu time spent up to now is 2.40 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.1538 -10.1304 -9.9908 -8.4301 -7.0691 -6.4844 -5.7953 -4.9248 -4.7075 -4.4940 -2.9411 ! total energy = -37.93670787 Ry Harris-Foulkes estimate = -37.93670790 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 = 0.00144979 0.00102809 -0.00000002 atom 2 type 1 force = -0.00121514 0.00049564 -0.00000001 atom 3 type 1 force = -0.00130068 -0.00085396 -0.00170513 atom 4 type 1 force = 0.00132555 -0.00053664 -0.00165030 atom 5 type 1 force = -0.00130057 -0.00085393 0.00170514 atom 6 type 1 force = 0.00132548 -0.00053661 0.00165029 atom 7 type 2 force = -0.00149240 -0.03186411 0.00000000 atom 8 type 2 force = 0.00098764 -0.02604804 0.00000001 atom 9 type 2 force = 0.02621523 0.03252926 0.00000001 atom 10 type 2 force = -0.02599489 0.02664031 0.00000002 Total force = 0.069663 Total SCF correction = 0.000138 Constrained forces (Ry/au): atom 1 type 1 force = 0.00144979 0.00102809 -0.00000002 atom 2 type 1 force = -0.00121514 0.00049564 -0.00000001 atom 3 type 1 force = -0.00130068 -0.00085396 -0.00170513 atom 4 type 1 force = 0.00132555 -0.00053664 -0.00165030 atom 5 type 1 force = -0.00130057 -0.00085393 0.00170514 atom 6 type 1 force = 0.00132548 -0.00053661 0.00165029 atom 7 type 2 force = 0.00050291 0.00025950 -0.00000001 atom 8 type 2 force = -0.00065919 0.00033304 0.00000000 atom 9 type 2 force = -0.00006390 0.00029470 0.00000003 atom 10 type 2 force = -0.00006425 0.00037018 0.00000002 Total force = 0.005116 Damped Dynamics: convergence achieved in 8 steps End of damped dynamics calculation Final energy = -37.9367078741 Ry new unit-cell volume = 2744.00000 a.u.^3 ( 406.61884 Ang^3 ) 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 -2.166085554 2.359385931 0.000000870 H 2.165870564 2.352263314 -0.000000341 H -1.857043988 -1.772801833 1.264953961 H 1.856012341 -1.768868920 1.262919269 H -1.857048895 -1.772804548 -1.264951189 H 1.856015830 -1.768871986 -1.262917938 Si -1.084697643 1.262183577 -0.000001369 Si 1.086091852 1.253173373 -0.000001932 Si -1.236235471 -1.177501588 -0.000000419 Si 1.237120966 -1.166201320 -0.000000912 MEAN-FORCE ESTIMATE 0.016116 0.013392 0.012644 adiabatic switch of the system to the new coarse-grained positions second order wave-functions extrapolation charge density from previous step total cpu time spent up to now is 2.42 secs per-process dynamical memory: 10.1 Mb 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 = 1.24E-09, avg # of iterations = 4.0 total cpu time spent up to now is 2.49 secs total energy = -37.93670784 Ry Harris-Foulkes estimate = -37.93670792 Ry estimated scf accuracy < 0.00000016 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 7.39E-10, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.807588E-04 0.150994E-03 88 2.000000 -2.000000 2.000000 -0.807562E-04 0.150995E-03 89 2.000000 2.000000 -2.000000 -0.804585E-04 -0.157685E-03 90 2.000000 2.000000 2.000000 -0.804619E-04 -0.157684E-03 total cpu time spent up to now is 2.52 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.1539 -10.1306 -9.9910 -8.4301 -7.0691 -6.4847 -5.7956 -4.9250 -4.7076 -4.4941 -2.9412 ! total energy = -37.93670784 Ry Harris-Foulkes estimate = -37.93670789 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 = 0.00145278 0.00103725 -0.00000002 atom 2 type 1 force = -0.00122343 0.00049091 -0.00000001 atom 3 type 1 force = -0.00130316 -0.00085771 -0.00171039 atom 4 type 1 force = 0.00132680 -0.00053074 -0.00166202 atom 5 type 1 force = -0.00130305 -0.00085768 0.00171040 atom 6 type 1 force = 0.00132673 -0.00053070 0.00166201 atom 7 type 2 force = -0.00147626 -0.03186545 0.00000000 atom 8 type 2 force = 0.00097893 -0.02605187 0.00000001 atom 9 type 2 force = 0.02621208 0.03252327 0.00000001 atom 10 type 2 force = -0.02599143 0.02664272 0.00000002 Total force = 0.069661 Total SCF correction = 0.000191 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 = 0.00145278 0.00103725 -0.00000002 atom 2 type 1 force = -0.00122343 0.00049091 -0.00000001 atom 3 type 1 force = -0.00130316 -0.00085771 -0.00171039 atom 4 type 1 force = 0.00132680 -0.00053074 -0.00166202 atom 5 type 1 force = -0.00130305 -0.00085768 0.00171040 atom 6 type 1 force = 0.00132673 -0.00053070 0.00166201 atom 7 type 2 force = 0.00048774 -0.00024589 -0.00000001 atom 8 type 2 force = -0.00065519 0.00012549 0.00000000 atom 9 type 2 force = 0.00015887 0.00079365 0.00000003 atom 10 type 2 force = -0.00026811 0.00057541 0.00000002 Total force = 0.005201 ATOMIC_POSITIONS (angstrom) H -2.165895773 2.359521431 0.000000867 H 2.165710743 2.352327444 -0.000000343 H -1.857214223 -1.772913878 1.264730528 H 1.856185665 -1.768938251 1.262702155 H -1.857219117 -1.772916589 -1.264727754 H 1.856189145 -1.768941313 -1.262700824 Si -1.085544971 1.247484094 -0.000001365 Si 1.086383546 1.247145987 -0.000001930 Si -1.229705933 -1.162704975 -0.000000423 Si 1.231110921 -1.160107947 -0.000000910 kinetic energy (Ekin) = 0.00000000 Ry temperature = 0.00000000 K Ekin + Etot (const) = -37.93670784 Ry MEAN-FORCE ESTIMATE 0.309325 0.308071 0.277530 Check: negative starting charge= -0.006022 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.006041 negative rho (up, down): 0.527E-06 0.000E+00 total cpu time spent up to now is 2.54 secs per-process dynamical memory: 10.1 Mb 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): 0.491E-07 0.000E+00 total cpu time spent up to now is 2.59 secs total energy = -37.93925766 Ry Harris-Foulkes estimate = -37.93930028 Ry estimated scf accuracy < 0.00012598 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 5.73E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2.62 secs total energy = -37.93927682 Ry Harris-Foulkes estimate = -37.93927724 Ry estimated scf accuracy < 0.00001595 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 7.25E-08, avg # of iterations = 1.0 total cpu time spent up to now is 2.65 secs total energy = -37.93927789 Ry Harris-Foulkes estimate = -37.93927745 Ry estimated scf accuracy < 0.00000482 Ry iteration # 4 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.19E-08, avg # of iterations = 2.0 total cpu time spent up to now is 2.68 secs total energy = -37.93927808 Ry Harris-Foulkes estimate = -37.93927821 Ry estimated scf accuracy < 0.00000029 Ry iteration # 5 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.32E-09, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.826021E-04 0.150217E-03 88 2.000000 -2.000000 2.000000 -0.825996E-04 0.150219E-03 89 2.000000 2.000000 -2.000000 -0.819153E-04 -0.152386E-03 90 2.000000 2.000000 2.000000 -0.819187E-04 -0.152385E-03 total cpu time spent up to now is 2.71 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.2038 -10.1058 -9.9911 -8.3980 -7.0818 -6.4544 -5.7487 -4.9167 -4.7497 -4.5235 -2.9547 ! total energy = -37.93927813 Ry Harris-Foulkes estimate = -37.93927813 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 = 0.00447436 -0.00312410 -0.00000003 atom 2 type 1 force = -0.00267062 -0.00113337 -0.00000002 atom 3 type 1 force = 0.00074280 0.00125926 -0.00460272 atom 4 type 1 force = -0.00003672 0.00055347 -0.00329373 atom 5 type 1 force = 0.00074292 0.00125930 0.00460273 atom 6 type 1 force = -0.00003680 0.00055352 0.00329372 atom 7 type 2 force = -0.00358732 -0.02017254 0.00000001 atom 8 type 2 force = 0.00175061 -0.02154583 0.00000001 atom 9 type 2 force = 0.01849391 0.02091383 0.00000001 atom 10 type 2 force = -0.01987312 0.02143646 0.00000001 Total force = 0.051265 Total SCF correction = 0.000054 Entering Dynamics: iteration = 2 time = 0.0015 pico-seconds Constrained forces (Ry/au): atom 1 type 1 force = 0.00447436 -0.00312410 -0.00000003 atom 2 type 1 force = -0.00267062 -0.00113337 -0.00000002 atom 3 type 1 force = 0.00074280 0.00125926 -0.00460272 atom 4 type 1 force = -0.00003672 0.00055347 -0.00329373 atom 5 type 1 force = 0.00074292 0.00125930 0.00460273 atom 6 type 1 force = -0.00003680 0.00055352 0.00329372 atom 7 type 2 force = -0.00235611 0.00041175 0.00000000 atom 8 type 2 force = 0.00045596 -0.00001196 0.00000000 atom 9 type 2 force = -0.00065757 0.00031062 0.00000002 atom 10 type 2 force = -0.00065821 -0.00007849 0.00000002 Total force = 0.010680 ATOMIC_POSITIONS (angstrom) H -2.165121492 2.359248820 0.000000861 H 2.165202051 2.352243518 -0.000000347 H -1.857287425 -1.772861424 1.263905827 H 1.856354193 -1.768935281 1.262054770 H -1.857292289 -1.772864124 -1.263903050 H 1.856357652 -1.768938333 -1.262053441 Si -1.086700459 1.232832160 -0.000001361 Si 1.086735169 1.241110930 -0.000001928 Si -1.223246904 -1.147861530 -0.000000423 Si 1.224999505 -1.154018735 -0.000000906 kinetic energy (Ekin) = 0.00426648 Ry temperature = 56.13527052 K Ekin + Etot (const) = -37.93501165 Ry MEAN-FORCE ESTIMATE 0.209653 0.208976 0.188007 first order wave-functions extrapolation Check: negative starting charge= -0.006041 first order charge density extrapolation Check: negative starting charge= -0.006059 total cpu time spent up to now is 2.74 secs per-process dynamical memory: 10.1 Mb 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 = 1.76E-09, avg # of iterations = 3.0 total cpu time spent up to now is 2.80 secs total energy = -37.94094947 Ry Harris-Foulkes estimate = -37.94094954 Ry estimated scf accuracy < 0.00000050 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.27E-09, avg # of iterations = 2.0 87 2.000000 -2.000000 -2.000000 -0.836033E-04 0.149499E-03 88 2.000000 -2.000000 2.000000 -0.836008E-04 0.149500E-03 89 2.000000 2.000000 -2.000000 -0.826119E-04 -0.147042E-03 90 2.000000 2.000000 2.000000 -0.826153E-04 -0.147041E-03 total cpu time spent up to now is 2.82 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.2565 -10.0824 -9.9953 -8.3682 -7.0955 -6.4260 -5.7029 -4.9096 -4.7921 -4.5513 -2.9680 ! total energy = -37.94094957 Ry Harris-Foulkes estimate = -37.94094953 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 = 0.00700352 -0.00688384 -0.00000003 atom 2 type 1 force = -0.00394530 -0.00261593 -0.00000002 atom 3 type 1 force = 0.00263238 0.00326269 -0.00708754 atom 4 type 1 force = -0.00134533 0.00156553 -0.00470902 atom 5 type 1 force = 0.00263251 0.00326275 0.00708755 atom 6 type 1 force = -0.00134542 0.00156558 0.00470902 atom 7 type 2 force = -0.00494324 -0.00794801 0.00000001 atom 8 type 2 force = 0.00213250 -0.01703853 0.00000001 atom 9 type 2 force = 0.01090953 0.00860837 0.00000001 atom 10 type 2 force = -0.01373116 0.01622140 0.00000001 Total force = 0.036532 Total SCF correction = 0.000152 Entering Dynamics: iteration = 3 time = 0.0022 pico-seconds Constrained forces (Ry/au): atom 1 type 1 force = 0.00700352 -0.00688384 -0.00000003 atom 2 type 1 force = -0.00394530 -0.00261593 -0.00000002 atom 3 type 1 force = 0.00263238 0.00326269 -0.00708754 atom 4 type 1 force = -0.00134533 0.00156553 -0.00470902 atom 5 type 1 force = 0.00263251 0.00326275 0.00708755 atom 6 type 1 force = -0.00134542 0.00156558 0.00470902 atom 7 type 2 force = -0.00446220 0.00043895 0.00000001 atom 8 type 2 force = 0.00116945 -0.00035584 0.00000000 atom 9 type 2 force = -0.00116834 0.00025057 0.00000002 atom 10 type 2 force = -0.00117129 -0.00049046 0.00000002 Total force = 0.018220 ATOMIC_POSITIONS (angstrom) H -2.163432319 2.358076951 0.000000850 H 2.164177973 2.351817865 -0.000000354 H -1.857016750 -1.772382753 1.262155258 H 1.856346976 -1.768727801 1.260792230 H -1.857021568 -1.772385436 -1.262152476 H 1.856350404 -1.768730836 -1.260790903 Si -1.088439286 1.218230124 -0.000001356 Si 1.087239955 1.235022599 -0.000001926 Si -1.216924602 -1.132977947 -0.000000421 Si 1.218719219 -1.147986766 -0.000000901 kinetic energy (Ekin) = 0.00432444 Ry temperature = 56.89789327 K Ekin + Etot (const) = -37.93662513 Ry MEAN-FORCE ESTIMATE 0.158290 0.158821 0.142455 second order wave-functions extrapolation Check: negative starting charge= -0.006059 second order charge density extrapolation Check: negative starting charge= -0.006073 total cpu time spent up to now is 2.86 secs per-process dynamical memory: 10.1 Mb 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 = 1.51E-09, avg # of iterations = 3.0 total cpu time spent up to now is 2.92 secs total energy = -37.94176608 Ry Harris-Foulkes estimate = -37.94176631 Ry estimated scf accuracy < 0.00000058 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.63E-09, avg # of iterations = 3.0 total cpu time spent up to now is 2.95 secs total energy = -37.94176613 Ry Harris-Foulkes estimate = -37.94176617 Ry estimated scf accuracy < 0.00000011 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 5.11E-10, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.833945E-04 0.148675E-03 88 2.000000 -2.000000 2.000000 -0.833921E-04 0.148676E-03 89 2.000000 2.000000 -2.000000 -0.822204E-04 -0.141481E-03 90 2.000000 2.000000 2.000000 -0.822237E-04 -0.141479E-03 total cpu time spent up to now is 2.98 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.3115 -10.0608 -10.0038 -8.3418 -7.1100 -6.4003 -5.6592 -4.9077 -4.8291 -4.5778 -2.9803 ! total energy = -37.94176614 Ry Harris-Foulkes estimate = -37.94176614 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 = 0.00886918 -0.01004705 -0.00000004 atom 2 type 1 force = -0.00495685 -0.00385155 -0.00000002 atom 3 type 1 force = 0.00427567 0.00506015 -0.00907214 atom 4 type 1 force = -0.00254488 0.00245261 -0.00584482 atom 5 type 1 force = 0.00427581 0.00506021 0.00907215 atom 6 type 1 force = -0.00254498 0.00245266 0.00584482 atom 7 type 2 force = -0.00514899 0.00468227 0.00000001 atom 8 type 2 force = 0.00180626 -0.01261321 0.00000001 atom 9 type 2 force = 0.00363069 -0.00428710 0.00000002 atom 10 type 2 force = -0.00766189 0.01109101 0.00000001 Total force = 0.031445 Total SCF correction = 0.000096 Entering Dynamics: iteration = 4 time = 0.0029 pico-seconds Constrained forces (Ry/au): atom 1 type 1 force = 0.00886918 -0.01004705 -0.00000004 atom 2 type 1 force = -0.00495685 -0.00385155 -0.00000002 atom 3 type 1 force = 0.00427567 0.00506015 -0.00907214 atom 4 type 1 force = -0.00254488 0.00245261 -0.00584482 atom 5 type 1 force = 0.00427581 0.00506021 0.00907215 atom 6 type 1 force = -0.00254498 0.00245266 0.00584482 atom 7 type 2 force = -0.00538746 0.00031846 0.00000001 atom 8 type 2 force = 0.00114913 -0.00070307 0.00000000 atom 9 type 2 force = -0.00156428 0.00011019 0.00000002 atom 10 type 2 force = -0.00157134 -0.00085260 0.00000001 Total force = 0.024521 ATOMIC_POSITIONS (angstrom) H -2.160584538 2.355592604 0.000000833 H 2.162506366 2.350889071 -0.000000363 H -1.856187532 -1.771243059 1.259219567 H 1.856007314 -1.768199929 1.258766163 H -1.856192284 -1.771245717 -1.259216779 H 1.856010696 -1.768202939 -1.258764837 Si -1.090882391 1.203660583 -0.000001350 Si 1.087895283 1.228834658 -0.000001924 Si -1.210790078 -1.118070961 -0.000000417 Si 1.212217166 -1.142058310 -0.000000893 kinetic energy (Ekin) = 0.00449744 Ry temperature = 59.17410944 K Ekin + Etot (const) = -37.93726869 Ry MEAN-FORCE ESTIMATE 0.126195 0.128250 0.114507 second order wave-functions extrapolation Check: negative starting charge= -0.006073 second order charge density extrapolation Check: negative starting charge= -0.006084 total cpu time spent up to now is 3.01 secs per-process dynamical memory: 10.1 Mb 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 = 1.06E-09, avg # of iterations = 4.0 total cpu time spent up to now is 3.08 secs total energy = -37.94179004 Ry Harris-Foulkes estimate = -37.94179033 Ry estimated scf accuracy < 0.00000063 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.86E-09, avg # of iterations = 3.0 total cpu time spent up to now is 3.11 secs total energy = -37.94179014 Ry Harris-Foulkes estimate = -37.94179020 Ry estimated scf accuracy < 0.00000015 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 6.85E-10, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.814326E-04 0.147709E-03 88 2.000000 -2.000000 2.000000 -0.814301E-04 0.147710E-03 89 2.000000 2.000000 -2.000000 -0.802813E-04 -0.135659E-03 90 2.000000 2.000000 2.000000 -0.802846E-04 -0.135658E-03 total cpu time spent up to now is 3.13 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.3691 -10.0437 -10.0167 -8.3214 -7.1272 -6.3788 -5.6194 -4.9250 -4.8477 -4.6037 -2.9914 ! total energy = -37.94179017 Ry Harris-Foulkes estimate = -37.94179017 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 = 0.00994906 -0.01248162 -0.00000004 atom 2 type 1 force = -0.00565557 -0.00480839 -0.00000002 atom 3 type 1 force = 0.00560046 0.00656119 -0.01037461 atom 4 type 1 force = -0.00359587 0.00316266 -0.00659718 atom 5 type 1 force = 0.00560061 0.00656125 0.01037462 atom 6 type 1 force = -0.00359597 0.00316272 0.00659718 atom 7 type 2 force = -0.00404782 0.01767824 0.00000001 atom 8 type 2 force = 0.00067672 -0.00830181 0.00000001 atom 9 type 2 force = -0.00320053 -0.01766725 0.00000003 atom 10 type 2 force = -0.00173108 0.00613301 0.00000001 Total force = 0.039600 Total SCF correction = 0.000070 Entering Dynamics: iteration = 5 time = 0.0036 pico-seconds Constrained forces (Ry/au): atom 1 type 1 force = 0.00994906 -0.01248162 -0.00000004 atom 2 type 1 force = -0.00565557 -0.00480839 -0.00000002 atom 3 type 1 force = 0.00560046 0.00656119 -0.01037461 atom 4 type 1 force = -0.00359587 0.00316266 -0.00659718 atom 5 type 1 force = 0.00560061 0.00656125 0.01037462 atom 6 type 1 force = -0.00359597 0.00316272 0.00659718 atom 7 type 2 force = -0.00495650 0.00008387 0.00000002 atom 8 type 2 force = 0.00029523 -0.00102673 0.00000000 atom 9 type 2 force = -0.00181489 -0.00007760 0.00000002 atom 10 type 2 force = -0.00182656 -0.00113735 0.00000001 Total force = 0.028992 ATOMIC_POSITIONS (angstrom) H -2.156437079 2.351477744 0.000000811 H 2.160095953 2.349332141 -0.000000375 H -1.854626707 -1.769246256 1.254928607 H 1.855197911 -1.767258909 1.255878285 H -1.854631375 -1.769248880 -1.254925812 H 1.855201236 -1.767261887 -1.255876960 Si -1.093973544 1.189091058 -0.000001341 Si 1.088589639 1.222503819 -0.000001921 Si -1.204875287 -1.103163339 -0.000000410 Si 1.205459255 -1.136269491 -0.000000883 kinetic energy (Ekin) = 0.00486705 Ry temperature = 64.03707148 K Ekin + Etot (const) = -37.93692312 Ry MEAN-FORCE ESTIMATE 0.103694 0.107482 0.095383 calculation of the mean force second order wave-functions extrapolation charge density from previous step total cpu time spent up to now is 3.15 secs per-process dynamical memory: 10.1 Mb 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 total cpu time spent up to now is 3.20 secs total energy = -37.93747855 Ry Harris-Foulkes estimate = -37.94529791 Ry estimated scf accuracy < 0.01443864 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 6.56E-05, avg # of iterations = 2.0 total cpu time spent up to now is 3.23 secs total energy = -37.94093231 Ry Harris-Foulkes estimate = -37.94122542 Ry estimated scf accuracy < 0.00065718 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.99E-06, avg # of iterations = 2.0 total cpu time spent up to now is 3.26 secs total energy = -37.94105465 Ry Harris-Foulkes estimate = -37.94106610 Ry estimated scf accuracy < 0.00003876 Ry iteration # 4 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.76E-07, avg # of iterations = 4.0 total cpu time spent up to now is 3.30 secs total energy = -37.94106161 Ry Harris-Foulkes estimate = -37.94106656 Ry estimated scf accuracy < 0.00001765 Ry iteration # 5 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 8.02E-08, avg # of iterations = 3.0 total cpu time spent up to now is 3.33 secs total energy = -37.94106393 Ry Harris-Foulkes estimate = -37.94106376 Ry estimated scf accuracy < 0.00000222 Ry iteration # 6 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.01E-08, avg # of iterations = 2.0 total cpu time spent up to now is 3.36 secs total energy = -37.94106416 Ry Harris-Foulkes estimate = -37.94106435 Ry estimated scf accuracy < 0.00000058 Ry iteration # 7 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.64E-09, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.776296E-04 0.146478E-03 88 2.000000 -2.000000 2.000000 -0.776272E-04 0.146479E-03 89 2.000000 2.000000 -2.000000 -0.766972E-04 -0.129491E-03 90 2.000000 2.000000 2.000000 -0.767005E-04 -0.129490E-03 total cpu time spent up to now is 3.39 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.4287 -10.0463 -10.0178 -8.3063 -7.1465 -6.3614 -5.5838 -4.9638 -4.8439 -4.6285 -3.0011 ! total energy = -37.94106422 Ry Harris-Foulkes estimate = -37.94106422 Ry estimated scf accuracy < 0.00000003 Ry convergence has been achieved in 7 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.01022851 -0.01412637 -0.00000004 atom 2 type 1 force = -0.00601726 -0.00545369 -0.00000002 atom 3 type 1 force = 0.00655807 0.00769706 -0.01094355 atom 4 type 1 force = -0.00446186 0.00366562 -0.00690518 atom 5 type 1 force = 0.00655822 0.00769713 0.01094355 atom 6 type 1 force = -0.00446196 0.00366568 0.00690518 atom 7 type 2 force = -0.00175133 0.03108336 0.00000001 atom 8 type 2 force = -0.00116355 -0.00412001 0.00000001 atom 9 type 2 force = -0.00947182 -0.03151678 0.00000004 atom 10 type 2 force = 0.00398298 0.00140800 0.00000001 Total force = 0.055359 Total SCF correction = 0.000088 Constrained forces (Ry/au): atom 1 type 1 force = 0.01022851 -0.01412637 -0.00000004 atom 2 type 1 force = -0.00601726 -0.00545369 -0.00000002 atom 3 type 1 force = 0.00655807 0.00769706 -0.01094355 atom 4 type 1 force = -0.00446186 0.00366562 -0.00690518 atom 5 type 1 force = 0.00655822 0.00769713 0.01094355 atom 6 type 1 force = -0.00446196 0.00366568 0.00690518 atom 7 type 2 force = -0.00326608 -0.00022543 0.00000002 atom 8 type 2 force = -0.00130331 -0.00129909 0.00000000 atom 9 type 2 force = -0.00191003 -0.00029104 0.00000002 atom 10 type 2 force = -0.00192430 -0.00132986 0.00000002 Total force = 0.031615 Damped Dynamics Calculation Entering Dynamics: iteration = 1 ATOMIC_POSITIONS (angstrom) H -2.155100896 2.349632372 0.000000806 H 2.159309899 2.348619709 -0.000000378 H -1.853770005 -1.768240764 1.253499016 H 1.854615044 -1.766780058 1.254976239 H -1.853774654 -1.768243380 -1.253496221 H 1.854618356 -1.766783028 -1.254974914 Si -1.094400202 1.189061609 -0.000001339 Si 1.088419383 1.222334115 -0.000001921 Si -1.205124801 -1.103201358 -0.000000406 Si 1.205207878 -1.136443215 -0.000000881 MEAN-FORCE ESTIMATE -0.007836 0.000706 -0.001512 Check: negative starting charge= -0.006087 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.006083 negative rho (up, down): 0.326E-06 0.000E+00 total cpu time spent up to now is 3.41 secs per-process dynamical memory: 10.1 Mb 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 = 1.13E-08, avg # of iterations = 3.0 total cpu time spent up to now is 3.47 secs total energy = -37.94130269 Ry Harris-Foulkes estimate = -37.94130306 Ry estimated scf accuracy < 0.00000291 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.32E-08, avg # of iterations = 2.0 total cpu time spent up to now is 3.50 secs total energy = -37.94130304 Ry Harris-Foulkes estimate = -37.94130291 Ry estimated scf accuracy < 0.00000052 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.35E-09, avg # of iterations = 2.0 87 2.000000 -2.000000 -2.000000 -0.756288E-04 0.146220E-03 88 2.000000 -2.000000 2.000000 -0.756264E-04 0.146221E-03 89 2.000000 2.000000 -2.000000 -0.749346E-04 -0.129202E-03 90 2.000000 2.000000 2.000000 -0.749378E-04 -0.129201E-03 total cpu time spent up to now is 3.52 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.4292 -10.0501 -10.0212 -8.3130 -7.1495 -6.3655 -5.5890 -4.9639 -4.8442 -4.6279 -3.0002 ! total energy = -37.94130313 Ry Harris-Foulkes estimate = -37.94130307 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 = 0.00945637 -0.01330301 -0.00000004 atom 2 type 1 force = -0.00572467 -0.00515959 -0.00000002 atom 3 type 1 force = 0.00615322 0.00727835 -0.01016533 atom 4 type 1 force = -0.00423358 0.00342422 -0.00643099 atom 5 type 1 force = 0.00615336 0.00727841 0.01016533 atom 6 type 1 force = -0.00423368 0.00342428 0.00643099 atom 7 type 2 force = -0.00081500 0.03029835 0.00000000 atom 8 type 2 force = -0.00159913 -0.00438424 0.00000001 atom 9 type 2 force = -0.00869773 -0.03073155 0.00000004 atom 10 type 2 force = 0.00354084 0.00187478 0.00000001 Total force = 0.053223 Total SCF correction = 0.000129 Constrained forces (Ry/au): atom 1 type 1 force = 0.00945637 -0.01330301 -0.00000004 atom 2 type 1 force = -0.00572467 -0.00515959 -0.00000002 atom 3 type 1 force = 0.00615322 0.00727835 -0.01016533 atom 4 type 1 force = -0.00423358 0.00342422 -0.00643099 atom 5 type 1 force = 0.00615336 0.00727841 0.01016533 atom 6 type 1 force = -0.00423368 0.00342428 0.00643099 atom 7 type 2 force = -0.00229018 -0.00024139 0.00000002 atom 8 type 2 force = -0.00175596 -0.00121671 0.00000000 atom 9 type 2 force = -0.00175589 -0.00026720 0.00000002 atom 10 type 2 force = -0.00176899 -0.00121736 0.00000002 Total force = 0.029560 Entering Dynamics: iteration = 2 = 0.99225231 ATOMIC_POSITIONS (angstrom) H -2.149044611 2.340656100 0.000000776 H 2.155339969 2.345094419 -0.000000393 H -1.849659795 -1.763274504 1.246898746 H 1.851699812 -1.764520703 1.250769131 H -1.849664343 -1.763277076 -1.246895950 H 1.851703050 -1.764523633 -1.250767807 Si -1.094497084 1.188845072 -0.000001330 Si 1.086259851 1.221525417 -0.000001919 Si -1.206230648 -1.103368977 -0.000000387 Si 1.204093802 -1.137200113 -0.000000867 MEAN-FORCE ESTIMATE -0.010320 0.000999 -0.001919 first order wave-functions extrapolation Check: negative starting charge= -0.006083 first order charge density extrapolation Check: negative starting charge= -0.006065 negative rho (up, down): 0.333E-04 0.000E+00 total cpu time spent up to now is 3.55 secs per-process dynamical memory: 10.1 Mb 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): 0.735E-05 0.000E+00 total cpu time spent up to now is 3.60 secs total energy = -37.94222783 Ry Harris-Foulkes estimate = -37.94223326 Ry estimated scf accuracy < 0.00003957 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.80E-07, avg # of iterations = 2.0 negative rho (up, down): 0.209E-06 0.000E+00 total cpu time spent up to now is 3.62 secs total energy = -37.94223301 Ry Harris-Foulkes estimate = -37.94223076 Ry estimated scf accuracy < 0.00000652 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.96E-08, avg # of iterations = 2.0 total cpu time spent up to now is 3.66 secs total energy = -37.94223428 Ry Harris-Foulkes estimate = -37.94223370 Ry estimated scf accuracy < 0.00000074 Ry iteration # 4 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 3.35E-09, avg # of iterations = 2.0 total cpu time spent up to now is 3.69 secs total energy = -37.94223439 Ry Harris-Foulkes estimate = -37.94223444 Ry estimated scf accuracy < 0.00000017 Ry iteration # 5 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 7.78E-10, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.666058E-04 0.145357E-03 88 2.000000 -2.000000 2.000000 -0.666035E-04 0.145359E-03 89 2.000000 2.000000 -2.000000 -0.669480E-04 -0.128073E-03 90 2.000000 2.000000 2.000000 -0.669512E-04 -0.128071E-03 total cpu time spent up to now is 3.71 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.4351 -10.0661 -10.0388 -8.3388 -7.1616 -6.3846 -5.6121 -4.9623 -4.8475 -4.6248 -3.0004 ! total energy = -37.94223443 Ry Harris-Foulkes estimate = -37.94223442 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 = 0.00624730 -0.00975282 -0.00000004 atom 2 type 1 force = -0.00466212 -0.00401061 -0.00000002 atom 3 type 1 force = 0.00423984 0.00530978 -0.00653442 atom 4 type 1 force = -0.00314371 0.00232585 -0.00423087 atom 5 type 1 force = 0.00423996 0.00530982 0.00653442 atom 6 type 1 force = -0.00314380 0.00232589 0.00423087 atom 7 type 2 force = 0.00133965 0.02682839 0.00000000 atom 8 type 2 force = -0.00160170 -0.00540635 0.00000000 atom 9 type 2 force = -0.00491013 -0.02695065 0.00000004 atom 10 type 2 force = 0.00139472 0.00402070 0.00000002 Total force = 0.044023 Total SCF correction = 0.000074 Constrained forces (Ry/au): atom 1 type 1 force = 0.00624730 -0.00975282 -0.00000004 atom 2 type 1 force = -0.00466212 -0.00401061 -0.00000002 atom 3 type 1 force = 0.00423984 0.00530978 -0.00653442 atom 4 type 1 force = -0.00314371 0.00232585 -0.00423087 atom 5 type 1 force = 0.00423996 0.00530982 0.00653442 atom 6 type 1 force = -0.00314380 0.00232589 0.00423087 atom 7 type 2 force = 0.00002683 -0.00010403 0.00000001 atom 8 type 2 force = -0.00183703 -0.00069567 0.00000000 atom 9 type 2 force = -0.00097943 -0.00005498 0.00000003 atom 10 type 2 force = -0.00098783 -0.00065324 0.00000002 Total force = 0.020551 Entering Dynamics: iteration = 3 = 0.99677354 ATOMIC_POSITIONS (angstrom) H -2.139870189 2.325946394 0.000000722 H 2.148308245 2.339058325 -0.000000423 H -1.843234126 -1.755174908 1.237113793 H 1.846884734 -1.761025629 1.244418889 H -1.843238487 -1.755177405 -1.237110996 H 1.846887836 -1.761028486 -1.244417569 Si -1.092884798 1.188581915 -0.000001318 Si 1.082226285 1.220426025 -0.000001915 Si -1.207695831 -1.103480005 -0.000000346 Si 1.202616332 -1.138170226 -0.000000836 MEAN-FORCE ESTIMATE -0.011111 0.001339 -0.001767 second order wave-functions extrapolation Check: negative starting charge= -0.006065 second order charge density extrapolation Check: negative starting charge= -0.006032 negative rho (up, down): 0.410E-07 0.000E+00 total cpu time spent up to now is 3.75 secs per-process dynamical memory: 10.1 Mb 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 = 9.73E-09, avg # of iterations = 3.0 total cpu time spent up to now is 3.80 secs total energy = -37.94303359 Ry Harris-Foulkes estimate = -37.94303489 Ry estimated scf accuracy < 0.00000319 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.45E-08, avg # of iterations = 3.0 total cpu time spent up to now is 3.84 secs total energy = -37.94303430 Ry Harris-Foulkes estimate = -37.94303460 Ry estimated scf accuracy < 0.00000108 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 4.92E-09, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.527231E-04 0.144147E-03 88 2.000000 -2.000000 2.000000 -0.527209E-04 0.144148E-03 89 2.000000 2.000000 -2.000000 -0.543533E-04 -0.126282E-03 90 2.000000 2.000000 2.000000 -0.543563E-04 -0.126280E-03 total cpu time spent up to now is 3.86 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.4480 -10.0913 -10.0695 -8.3788 -7.1815 -6.4159 -5.6488 -4.9593 -4.8547 -4.6193 -3.0048 ! total energy = -37.94303452 Ry Harris-Foulkes estimate = -37.94303445 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 = 0.00130731 -0.00414178 -0.00000003 atom 2 type 1 force = -0.00278470 -0.00196097 -0.00000002 atom 3 type 1 force = 0.00119766 0.00217713 -0.00079608 atom 4 type 1 force = -0.00137365 0.00060690 -0.00076770 atom 5 type 1 force = 0.00119775 0.00217716 0.00079608 atom 6 type 1 force = -0.00137372 0.00060693 0.00076770 atom 7 type 2 force = 0.00321178 0.02129542 -0.00000001 atom 8 type 2 force = -0.00040357 -0.00722309 0.00000000 atom 9 type 2 force = 0.00114452 -0.02091266 0.00000004 atom 10 type 2 force = -0.00212339 0.00737497 0.00000002 Total force = 0.032611 Total SCF correction = 0.000125 Constrained forces (Ry/au): atom 1 type 1 force = 0.00130731 -0.00414178 -0.00000003 atom 2 type 1 force = -0.00278470 -0.00196097 -0.00000002 atom 3 type 1 force = 0.00119766 0.00217713 -0.00079608 atom 4 type 1 force = -0.00137365 0.00060690 -0.00076770 atom 5 type 1 force = 0.00119775 0.00217716 0.00079608 atom 6 type 1 force = -0.00137372 0.00060693 0.00076770 atom 7 type 2 force = 0.00215296 0.00015736 0.00000000 atom 8 type 2 force = -0.00077411 0.00003624 0.00000000 atom 9 type 2 force = 0.00022645 0.00025386 0.00000003 atom 10 type 2 force = 0.00022405 0.00008719 0.00000002 Total force = 0.007430 Entering Dynamics: iteration = 4 = 0.98451019 ATOMIC_POSITIONS (angstrom) H -2.130950556 2.308155230 0.000000641 H 2.138471490 2.331336081 -0.000000474 H -1.836475580 -1.745531316 1.228560255 H 1.841016721 -1.757429208 1.238445325 H -1.836479657 -1.745533715 -1.228557460 H 1.841019603 -1.757431961 -1.238444020 Si -1.087818969 1.188623102 -0.000001311 Si 1.077720127 1.219655059 -0.000001911 Si -1.208400977 -1.103142461 -0.000000268 Si 1.201897801 -1.138744811 -0.000000774 MEAN-FORCE ESTIMATE -0.011005 0.001798 -0.001216 second order wave-functions extrapolation Check: negative starting charge= -0.006032 second order charge density extrapolation Check: negative starting charge= -0.005986 negative rho (up, down): 0.499E-06 0.000E+00 total cpu time spent up to now is 3.90 secs per-process dynamical memory: 10.1 Mb 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 = 2.59E-08, avg # of iterations = 3.0 negative rho (up, down): 0.542E-07 0.000E+00 total cpu time spent up to now is 3.95 secs total energy = -37.94301666 Ry Harris-Foulkes estimate = -37.94302057 Ry estimated scf accuracy < 0.00000905 Ry iteration # 2 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 3.98 secs total energy = -37.94301866 Ry Harris-Foulkes estimate = -37.94301947 Ry estimated scf accuracy < 0.00000262 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.19E-08, avg # of iterations = 3.0 total cpu time spent up to now is 4.01 secs total energy = -37.94301923 Ry Harris-Foulkes estimate = -37.94301912 Ry estimated scf accuracy < 0.00000012 Ry iteration # 4 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 5.64E-10, avg # of iterations = 2.0 87 2.000000 -2.000000 -2.000000 -0.388279E-04 0.142925E-03 88 2.000000 -2.000000 2.000000 -0.388259E-04 0.142927E-03 89 2.000000 2.000000 -2.000000 -0.410862E-04 -0.123459E-03 90 2.000000 2.000000 2.000000 -0.410891E-04 -0.123458E-03 total cpu time spent up to now is 4.04 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.4648 -10.1161 -10.1035 -8.4193 -7.2023 -6.4484 -5.6853 -4.9530 -4.8620 -4.6115 -3.0142 ! total energy = -37.94301926 Ry Harris-Foulkes estimate = -37.94301924 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 = -0.00385293 0.00200446 -0.00000002 atom 2 type 1 force = 0.00021444 0.00124471 -0.00000002 atom 3 type 1 force = -0.00191440 -0.00104982 0.00496406 atom 4 type 1 force = 0.00066246 -0.00123401 0.00292081 atom 5 type 1 force = -0.00191435 -0.00104982 -0.00496407 atom 6 type 1 force = 0.00066241 -0.00123399 -0.00292081 atom 7 type 2 force = 0.00286179 0.01519766 -0.00000001 atom 8 type 2 force = 0.00206685 -0.01009429 0.00000000 atom 9 type 2 force = 0.00734234 -0.01470464 0.00000003 atom 10 type 2 force = -0.00612863 0.01091974 0.00000002 Total force = 0.029539 Total SCF correction = 0.000059 Constrained forces (Ry/au): atom 1 type 1 force = -0.00385293 0.00200446 -0.00000002 atom 2 type 1 force = 0.00021444 0.00124471 -0.00000002 atom 3 type 1 force = -0.00191440 -0.00104982 0.00496406 atom 4 type 1 force = 0.00066246 -0.00123401 0.00292081 atom 5 type 1 force = -0.00191435 -0.00104982 -0.00496407 atom 6 type 1 force = 0.00066241 -0.00123399 -0.00292081 atom 7 type 2 force = 0.00207668 0.00027602 -0.00000001 atom 8 type 2 force = 0.00151596 0.00036846 0.00000000 atom 9 type 2 force = 0.00127458 0.00031822 0.00000003 atom 10 type 2 force = 0.00127514 0.00035578 0.00000002 Total force = 0.010515 Entering Dynamics: iteration = 5 = -0.72453044 ATOMIC_POSITIONS (angstrom) H -2.131453877 2.308417080 0.000000639 H 2.138499503 2.331498682 -0.000000477 H -1.836725664 -1.745668458 1.229208726 H 1.841103261 -1.757590411 1.238826879 H -1.836729734 -1.745670857 -1.229205932 H 1.841106136 -1.757593161 -1.238825576 Si -1.087547686 1.188659160 -0.000001312 Si 1.077918161 1.219703191 -0.000001912 Si -1.208234474 -1.103100891 -0.000000264 Si 1.202064376 -1.138698335 -0.000000771 MEAN-FORCE ESTIMATE -0.010416 0.002372 -0.000442 second order wave-functions extrapolation Check: negative starting charge= -0.005986 second order charge density extrapolation Check: negative starting charge= -0.005990 total cpu time spent up to now is 4.08 secs per-process dynamical memory: 10.1 Mb 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 = 2.41E-10, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.395209E-04 0.142969E-03 88 2.000000 -2.000000 2.000000 -0.395189E-04 0.142970E-03 89 2.000000 2.000000 -2.000000 -0.416568E-04 -0.123344E-03 90 2.000000 2.000000 2.000000 -0.416596E-04 -0.123343E-03 total cpu time spent up to now is 4.13 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.4643 -10.1147 -10.1020 -8.4176 -7.2015 -6.4471 -5.6838 -4.9527 -4.8616 -4.6114 -3.0142 ! total energy = -37.94304558 Ry Harris-Foulkes estimate = -37.94304560 Ry estimated scf accuracy < 0.00000008 Ry convergence has been achieved in 1 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00358370 0.00174063 -0.00000002 atom 2 type 1 force = 0.00023247 0.00125768 -0.00000002 atom 3 type 1 force = -0.00174837 -0.00088539 0.00462125 atom 4 type 1 force = 0.00059905 -0.00115966 0.00275739 atom 5 type 1 force = -0.00174832 -0.00088539 -0.00462125 atom 6 type 1 force = 0.00059900 -0.00115965 -0.00275740 atom 7 type 2 force = 0.00253621 0.01543288 -0.00000001 atom 8 type 2 force = 0.00208823 -0.01008733 0.00000000 atom 9 type 2 force = 0.00701653 -0.01500979 0.00000003 atom 10 type 2 force = -0.00599110 0.01075603 0.00000002 Total force = 0.029383 Total SCF correction = 0.000236 Constrained forces (Ry/au): atom 1 type 1 force = -0.00358370 0.00174063 -0.00000002 atom 2 type 1 force = 0.00023247 0.00125768 -0.00000002 atom 3 type 1 force = -0.00174837 -0.00088539 0.00462125 atom 4 type 1 force = 0.00059905 -0.00115966 0.00275739 atom 5 type 1 force = -0.00174832 -0.00088539 -0.00462125 atom 6 type 1 force = 0.00059900 -0.00115965 -0.00275740 atom 7 type 2 force = 0.00173645 0.00024601 -0.00000001 atom 8 type 2 force = 0.00154172 0.00029475 0.00000000 atom 9 type 2 force = 0.00118584 0.00027501 0.00000002 atom 10 type 2 force = 0.00118586 0.00027602 0.00000002 Total force = 0.009748 Entering Dynamics: iteration = 6 = 0.99168887 ATOMIC_POSITIONS (angstrom) H -2.133639509 2.309268459 0.000000626 H 2.138697354 2.332435456 -0.000000488 H -1.837737180 -1.746053774 1.232034026 H 1.841439536 -1.758317855 1.240577654 H -1.837741209 -1.746056170 -1.232031231 H 1.841442370 -1.758320594 -1.240576354 Si -1.086820038 1.188790992 -0.000001316 Si 1.079082079 1.219801509 -0.000001911 Si -1.207510705 -1.102968796 -0.000000248 Si 1.202787304 -1.138623225 -0.000000756 MEAN-FORCE ESTIMATE -0.010014 0.002775 0.000095 second order wave-functions extrapolation Check: negative starting charge= -0.005990 second order charge density extrapolation Check: negative starting charge= -0.006007 total cpu time spent up to now is 4.17 secs per-process dynamical memory: 10.1 Mb 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 = 8.66E-08, avg # of iterations = 1.0 total cpu time spent up to now is 4.22 secs total energy = -37.94313128 Ry Harris-Foulkes estimate = -37.94314190 Ry estimated scf accuracy < 0.00001997 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 9.08E-08, avg # of iterations = 3.0 total cpu time spent up to now is 4.25 secs total energy = -37.94313631 Ry Harris-Foulkes estimate = -37.94313879 Ry estimated scf accuracy < 0.00000674 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 3.06E-08, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.424257E-04 0.143086E-03 88 2.000000 -2.000000 2.000000 -0.424237E-04 0.143087E-03 89 2.000000 2.000000 -2.000000 -0.441279E-04 -0.122680E-03 90 2.000000 2.000000 2.000000 -0.441307E-04 -0.122679E-03 total cpu time spent up to now is 4.27 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.4623 -10.1102 -10.0962 -8.4111 -7.1980 -6.4426 -5.6783 -4.9504 -4.8609 -4.6127 -3.0139 ! total energy = -37.94313744 Ry Harris-Foulkes estimate = -37.94313744 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 = -0.00263606 0.00085300 -0.00000002 atom 2 type 1 force = 0.00028421 0.00122553 -0.00000002 atom 3 type 1 force = -0.00105113 -0.00023154 0.00315870 atom 4 type 1 force = 0.00031567 -0.00083438 0.00199176 atom 5 type 1 force = -0.00105107 -0.00023154 -0.00315870 atom 6 type 1 force = 0.00031562 -0.00083436 -0.00199176 atom 7 type 2 force = 0.00182465 0.01628184 -0.00000001 atom 8 type 2 force = 0.00178734 -0.01004410 0.00000001 atom 9 type 2 force = 0.00563911 -0.01629255 0.00000003 atom 10 type 2 force = -0.00542834 0.01010810 0.00000002 Total force = 0.029025 Total SCF correction = 0.000051 Constrained forces (Ry/au): atom 1 type 1 force = -0.00263606 0.00085300 -0.00000002 atom 2 type 1 force = 0.00028421 0.00122553 -0.00000002 atom 3 type 1 force = -0.00105113 -0.00023154 0.00315870 atom 4 type 1 force = 0.00031567 -0.00083438 0.00199176 atom 5 type 1 force = -0.00105107 -0.00023154 -0.00315870 atom 6 type 1 force = 0.00031562 -0.00083436 -0.00199176 atom 7 type 2 force = 0.00096890 0.00003226 0.00000000 atom 8 type 2 force = 0.00126040 0.00000203 0.00000000 atom 9 type 2 force = 0.00079720 0.00004131 0.00000002 atom 10 type 2 force = 0.00079626 -0.00002231 0.00000002 Total force = 0.006698 Entering Dynamics: iteration = 7 = 0.99391509 ATOMIC_POSITIONS (angstrom) H -2.137238325 2.310222560 0.000000599 H 2.139141671 2.334288319 -0.000000512 H -1.839144492 -1.746238155 1.236409144 H 1.841855851 -1.759490278 1.243404874 H -1.839148432 -1.746240542 -1.236406350 H 1.841858602 -1.759492995 -1.243403583 Si -1.085909235 1.188841334 -0.000001320 Si 1.081098805 1.219733548 -0.000001910 Si -1.206405072 -1.102928629 -0.000000215 Si 1.203890629 -1.138739160 -0.000000726 MEAN-FORCE ESTIMATE -0.009780 0.003057 0.000439 second order wave-functions extrapolation Check: negative starting charge= -0.006007 second order charge density extrapolation Check: negative starting charge= -0.006032 total cpu time spent up to now is 4.31 secs per-process dynamical memory: 10.1 Mb 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 total cpu time spent up to now is 4.34 secs total energy = -37.94320109 Ry Harris-Foulkes estimate = -37.94322770 Ry estimated scf accuracy < 0.00004996 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.27E-07, avg # of iterations = 3.0 total cpu time spent up to now is 4.38 secs total energy = -37.94321434 Ry Harris-Foulkes estimate = -37.94322124 Ry estimated scf accuracy < 0.00001914 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 8.70E-08, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.469986E-04 0.143175E-03 88 2.000000 -2.000000 2.000000 -0.469965E-04 0.143176E-03 89 2.000000 2.000000 -2.000000 -0.480467E-04 -0.121393E-03 90 2.000000 2.000000 2.000000 -0.480495E-04 -0.121391E-03 total cpu time spent up to now is 4.40 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.4584 -10.1030 -10.0868 -8.4007 -7.1920 -6.4366 -5.6708 -4.9460 -4.8591 -4.6146 -3.0122 ! total energy = -37.94321728 Ry Harris-Foulkes estimate = -37.94321730 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 = -0.00123012 -0.00046405 -0.00000002 atom 2 type 1 force = 0.00025292 0.00102778 -0.00000002 atom 3 type 1 force = -0.00007238 0.00064229 0.00106797 atom 4 type 1 force = -0.00010610 -0.00034059 0.00081057 atom 5 type 1 force = -0.00007231 0.00064230 -0.00106797 atom 6 type 1 force = -0.00010616 -0.00034057 -0.00081057 atom 7 type 2 force = 0.00102423 0.01750525 -0.00000001 atom 8 type 2 force = 0.00116647 -0.00977477 0.00000001 atom 9 type 2 force = 0.00368497 -0.01802189 0.00000003 atom 10 type 2 force = -0.00454151 0.00912425 0.00000001 Total force = 0.029226 Total SCF correction = 0.000146 Constrained forces (Ry/au): atom 1 type 1 force = -0.00123012 -0.00046405 -0.00000002 atom 2 type 1 force = 0.00025292 0.00102778 -0.00000002 atom 3 type 1 force = -0.00007238 0.00064229 0.00106797 atom 4 type 1 force = -0.00010610 -0.00034059 0.00081057 atom 5 type 1 force = -0.00007231 0.00064230 -0.00106797 atom 6 type 1 force = -0.00010616 -0.00034057 -0.00081057 atom 7 type 2 force = 0.00009222 -0.00022108 0.00000000 atom 8 type 2 force = 0.00067563 -0.00034721 0.00000000 atom 9 type 2 force = 0.00028417 -0.00023118 0.00000002 atom 10 type 2 force = 0.00028214 -0.00036769 0.00000002 Total force = 0.002918 Damped Dynamics: convergence achieved in 8 steps End of damped dynamics calculation Final energy = -37.9432172800 Ry new unit-cell volume = 2744.00000 a.u.^3 ( 406.61884 Ang^3 ) 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 -2.137238325 2.310222560 0.000000599 H 2.139141671 2.334288319 -0.000000512 H -1.839144492 -1.746238155 1.236409144 H 1.841855851 -1.759490278 1.243404874 H -1.839148432 -1.746240542 -1.236406350 H 1.841858602 -1.759492995 -1.243403583 Si -1.085909235 1.188841334 -0.000001320 Si 1.081098805 1.219733548 -0.000001910 Si -1.206405072 -1.102928629 -0.000000215 Si 1.203890629 -1.138739160 -0.000000726 MEAN-FORCE ESTIMATE -0.009679 0.003242 0.000631 adiabatic switch of the system to the new coarse-grained positions second order wave-functions extrapolation charge density from previous step total cpu time spent up to now is 4.42 secs per-process dynamical memory: 10.1 Mb 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 = 2.63E-09, avg # of iterations = 4.0 total cpu time spent up to now is 4.49 secs total energy = -37.94321730 Ry Harris-Foulkes estimate = -37.94321740 Ry estimated scf accuracy < 0.00000018 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 8.09E-10, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.469682E-04 0.143178E-03 88 2.000000 -2.000000 2.000000 -0.469662E-04 0.143180E-03 89 2.000000 2.000000 -2.000000 -0.480533E-04 -0.121424E-03 90 2.000000 2.000000 2.000000 -0.480560E-04 -0.121422E-03 total cpu time spent up to now is 4.52 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.4585 -10.1031 -10.0870 -8.4008 -7.1920 -6.4367 -5.6709 -4.9460 -4.8592 -4.6147 -3.0122 ! total energy = -37.94321732 Ry Harris-Foulkes estimate = -37.94321736 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 = -0.00123259 -0.00046079 -0.00000002 atom 2 type 1 force = 0.00025364 0.00102575 -0.00000002 atom 3 type 1 force = -0.00006741 0.00065810 0.00104844 atom 4 type 1 force = -0.00010619 -0.00034888 0.00081285 atom 5 type 1 force = -0.00006735 0.00065811 -0.00104844 atom 6 type 1 force = -0.00010625 -0.00034886 -0.00081286 atom 7 type 2 force = 0.00105322 0.01750133 -0.00000001 atom 8 type 2 force = 0.00115607 -0.00977920 0.00000001 atom 9 type 2 force = 0.00367550 -0.01803973 0.00000003 atom 10 type 2 force = -0.00455864 0.00913418 0.00000001 Total force = 0.029241 Total SCF correction = 0.000182 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 = -0.00123259 -0.00046079 -0.00000002 atom 2 type 1 force = 0.00025364 0.00102575 -0.00000002 atom 3 type 1 force = -0.00006741 0.00065810 0.00104844 atom 4 type 1 force = -0.00010619 -0.00034888 0.00081285 atom 5 type 1 force = -0.00006735 0.00065811 -0.00104844 atom 6 type 1 force = -0.00010625 -0.00034886 -0.00081286 atom 7 type 2 force = 0.00008662 -0.00088292 0.00000000 atom 8 type 2 force = 0.00066500 -0.00034709 0.00000000 atom 9 type 2 force = 0.00031153 0.00040886 0.00000002 atom 10 type 2 force = 0.00026300 -0.00036227 0.00000002 Total force = 0.003053 ATOMIC_POSITIONS (angstrom) H -2.137399342 2.310162365 0.000000596 H 2.139174805 2.334422316 -0.000000514 H -1.839153298 -1.746152185 1.236546105 H 1.841841979 -1.759535854 1.243511059 H -1.839157230 -1.746154571 -1.236543311 H 1.841844722 -1.759538568 -1.243509769 Si -1.086897785 1.169709062 -0.000001311 Si 1.081189733 1.219610288 -0.000001910 Si -1.205183284 -1.083860978 -0.000000222 Si 1.203739702 -1.138705873 -0.000000723 kinetic energy (Ekin) = 0.00000000 Ry temperature = 0.00000000 K Ekin + Etot (const) = -37.94321732 Ry MEAN-FORCE ESTIMATE -0.586178 0.118654 0.045866 Check: negative starting charge= -0.006032 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.006051 negative rho (up, down): 0.802E-06 0.000E+00 total cpu time spent up to now is 4.54 secs per-process dynamical memory: 10.1 Mb 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): 0.116E-06 0.000E+00 total cpu time spent up to now is 4.59 secs total energy = -37.94112652 Ry Harris-Foulkes estimate = -37.94119711 Ry estimated scf accuracy < 0.00019049 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 8.66E-07, avg # of iterations = 3.0 negative rho (up, down): 0.168E-07 0.000E+00 total cpu time spent up to now is 4.62 secs total energy = -37.94115463 Ry Harris-Foulkes estimate = -37.94115967 Ry estimated scf accuracy < 0.00003029 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.38E-07, avg # of iterations = 3.0 total cpu time spent up to now is 4.65 secs total energy = -37.94115746 Ry Harris-Foulkes estimate = -37.94115750 Ry estimated scf accuracy < 0.00000779 Ry iteration # 4 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 3.54E-08, avg # of iterations = 2.0 total cpu time spent up to now is 4.68 secs total energy = -37.94115798 Ry Harris-Foulkes estimate = -37.94115796 Ry estimated scf accuracy < 0.00000065 Ry iteration # 5 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.97E-09, avg # of iterations = 3.0 total cpu time spent up to now is 4.71 secs total energy = -37.94115803 Ry Harris-Foulkes estimate = -37.94115811 Ry estimated scf accuracy < 0.00000021 Ry iteration # 6 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 9.62E-10, avg # of iterations = 4.0 total cpu time spent up to now is 4.74 secs total energy = -37.94115805 Ry Harris-Foulkes estimate = -37.94115810 Ry estimated scf accuracy < 0.00000013 Ry iteration # 7 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 5.98E-10, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.491669E-04 0.147081E-03 88 2.000000 -2.000000 2.000000 -0.491649E-04 0.147082E-03 89 2.000000 2.000000 -2.000000 -0.492474E-04 -0.114267E-03 90 2.000000 2.000000 2.000000 -0.492502E-04 -0.114265E-03 total cpu time spent up to now is 4.77 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.5052 -10.1189 -10.0632 -8.3711 -7.1964 -6.4206 -5.6434 -5.0100 -4.8349 -4.6113 -3.0247 ! total energy = -37.94115809 Ry Harris-Foulkes estimate = -37.94115809 Ry estimated scf accuracy < 7.9E-09 Ry convergence has been achieved in 7 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00272851 -0.00605547 -0.00000003 atom 2 type 1 force = -0.00011111 0.00121071 -0.00000002 atom 3 type 1 force = 0.00163153 0.00303721 -0.00184338 atom 4 type 1 force = -0.00032383 -0.00041462 0.00077738 atom 5 type 1 force = 0.00163161 0.00303723 0.00184338 atom 6 type 1 force = -0.00032389 -0.00041460 -0.00077739 atom 7 type 2 force = -0.00154800 0.04024275 -0.00000001 atom 8 type 2 force = 0.00102164 -0.01059061 0.00000001 atom 9 type 2 force = -0.00110708 -0.03955086 0.00000004 atom 10 type 2 force = -0.00359938 0.00949826 0.00000002 Total force = 0.059006 Total SCF correction = 0.000074 Entering Dynamics: iteration = 2 time = 0.0015 pico-seconds Constrained forces (Ry/au): atom 1 type 1 force = 0.00272851 -0.00605547 -0.00000003 atom 2 type 1 force = -0.00011111 0.00121071 -0.00000002 atom 3 type 1 force = 0.00163153 0.00303721 -0.00184338 atom 4 type 1 force = -0.00032383 -0.00041462 0.00077738 atom 5 type 1 force = 0.00163161 0.00303723 0.00184338 atom 6 type 1 force = -0.00032389 -0.00041460 -0.00077739 atom 7 type 2 force = -0.00363732 0.00043721 0.00000001 atom 8 type 2 force = 0.00049877 -0.00052862 0.00000000 atom 9 type 2 force = -0.00103420 0.00030059 0.00000002 atom 10 type 2 force = -0.00106008 -0.00060964 0.00000002 Total force = 0.009723 ATOMIC_POSITIONS (angstrom) H -2.137203925 2.309311124 0.000000589 H 2.139193424 2.334714471 -0.000000518 H -1.838948973 -1.745669454 1.236442259 H 1.841785804 -1.759635592 1.243718797 H -1.838952885 -1.745671837 -1.236439465 H 1.841788532 -1.759638302 -1.243717508 Si -1.088361436 1.150634922 -0.000001300 Si 1.081345663 1.219420910 -0.000001909 Si -1.204021076 -1.064756798 -0.000000226 Si 1.203374873 -1.138753442 -0.000000718 kinetic energy (Ekin) = 0.00529982 Ry temperature = 69.73117160 K Ekin + Etot (const) = -37.93585827 Ry MEAN-FORCE ESTIMATE -0.397429 0.080782 0.030913 first order wave-functions extrapolation Check: negative starting charge= -0.006051 first order charge density extrapolation Check: negative starting charge= -0.006069 total cpu time spent up to now is 4.80 secs per-process dynamical memory: 10.1 Mb 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 = 3.56E-09, avg # of iterations = 3.0 total cpu time spent up to now is 4.86 secs total energy = -37.93745771 Ry Harris-Foulkes estimate = -37.93745820 Ry estimated scf accuracy < 0.00000132 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 5.98E-09, avg # of iterations = 3.0 total cpu time spent up to now is 4.89 secs total energy = -37.93745797 Ry Harris-Foulkes estimate = -37.93745804 Ry estimated scf accuracy < 0.00000034 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.55E-09, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.510057E-04 0.150920E-03 88 2.000000 -2.000000 2.000000 -0.510038E-04 0.150921E-03 89 2.000000 2.000000 -2.000000 -0.502185E-04 -0.106793E-03 90 2.000000 2.000000 2.000000 -0.502213E-04 -0.106792E-03 total cpu time spent up to now is 4.92 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.5550 -10.1416 -10.0373 -8.3429 -7.2002 -6.4071 -5.6166 -5.0770 -4.8078 -4.6063 -3.0364 ! total energy = -37.93745805 Ry Harris-Foulkes estimate = -37.93745802 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 = 0.00602952 -0.01104424 -0.00000004 atom 2 type 1 force = -0.00048001 0.00135801 -0.00000002 atom 3 type 1 force = 0.00316443 0.00530357 -0.00444871 atom 4 type 1 force = -0.00057742 -0.00045601 0.00068265 atom 5 type 1 force = 0.00316451 0.00530359 0.00444870 atom 6 type 1 force = -0.00057748 -0.00045599 -0.00068266 atom 7 type 2 force = -0.00299837 0.06471106 -0.00000001 atom 8 type 2 force = 0.00052594 -0.01137513 0.00000001 atom 9 type 2 force = -0.00568030 -0.06319740 0.00000005 atom 10 type 2 force = -0.00257083 0.00985255 0.00000002 Total force = 0.093458 Total SCF correction = 0.000100 Entering Dynamics: iteration = 3 time = 0.0022 pico-seconds Constrained forces (Ry/au): atom 1 type 1 force = 0.00602952 -0.01104424 -0.00000004 atom 2 type 1 force = -0.00048001 0.00135801 -0.00000002 atom 3 type 1 force = 0.00316443 0.00530357 -0.00444871 atom 4 type 1 force = -0.00057742 -0.00045601 0.00068265 atom 5 type 1 force = 0.00316451 0.00530359 0.00444870 atom 6 type 1 force = -0.00057748 -0.00045599 -0.00068266 atom 7 type 2 force = -0.00633171 0.00086287 0.00000002 atom 8 type 2 force = -0.00002637 -0.00070194 0.00000000 atom 9 type 2 force = -0.00215767 0.00064497 0.00000002 atom 10 type 2 force = -0.00220781 -0.00081482 0.00000002 Total force = 0.018172 ATOMIC_POSITIONS (angstrom) H -2.136220852 2.307017139 0.000000578 H 2.139149339 2.335184026 -0.000000524 H -1.838331267 -1.744493902 1.235757264 H 1.841654200 -1.759794901 1.244015712 H -1.838335151 -1.744496277 -1.235754471 H 1.841656904 -1.759797603 -1.244014425 Si -1.090652188 1.131674098 -0.000001286 Si 1.081497991 1.219142890 -0.000001908 Si -1.203063667 -1.045571330 -0.000000228 Si 1.202644694 -1.138908139 -0.000000710 kinetic energy (Ekin) = 0.00534075 Ry temperature = 70.26977577 K Ekin + Etot (const) = -37.93211729 Ry MEAN-FORCE ESTIMATE -0.306063 0.061922 0.023161 second order wave-functions extrapolation Check: negative starting charge= -0.006069 second order charge density extrapolation Check: negative starting charge= -0.006086 total cpu time spent up to now is 4.95 secs per-process dynamical memory: 10.1 Mb 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 = 5.48E-09, avg # of iterations = 3.0 total cpu time spent up to now is 5.01 secs total energy = -37.93205423 Ry Harris-Foulkes estimate = -37.93205532 Ry estimated scf accuracy < 0.00000223 Ry iteration # 2 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 5.04 secs total energy = -37.93205474 Ry Harris-Foulkes estimate = -37.93205500 Ry estimated scf accuracy < 0.00000077 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 3.51E-09, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.520724E-04 0.154516E-03 88 2.000000 -2.000000 2.000000 -0.520704E-04 0.154518E-03 89 2.000000 2.000000 -2.000000 -0.507460E-04 -0.989301E-04 90 2.000000 2.000000 2.000000 -0.507488E-04 -0.989286E-04 total cpu time spent up to now is 5.07 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.6073 -10.1684 -10.0125 -8.3174 -7.2041 -6.3965 -5.5917 -5.1431 -4.7797 -4.6009 -3.0467 ! total energy = -37.93205485 Ry Harris-Foulkes estimate = -37.93205485 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 = 0.00844394 -0.01518184 -0.00000004 atom 2 type 1 force = -0.00086186 0.00145934 -0.00000002 atom 3 type 1 force = 0.00444433 0.00737676 -0.00661962 atom 4 type 1 force = -0.00088182 -0.00048417 0.00053015 atom 5 type 1 force = 0.00444442 0.00737679 0.00661961 atom 6 type 1 force = -0.00088188 -0.00048415 -0.00053016 atom 7 type 2 force = -0.00287465 0.09094047 -0.00000001 atom 8 type 2 force = -0.00048847 -0.01211377 0.00000001 atom 9 type 2 force = -0.00988059 -0.08906782 0.00000006 atom 10 type 2 force = -0.00146343 0.01017838 0.00000002 Total force = 0.130786 Total SCF correction = 0.000066 Entering Dynamics: iteration = 4 time = 0.0029 pico-seconds Constrained forces (Ry/au): atom 1 type 1 force = 0.00844394 -0.01518184 -0.00000004 atom 2 type 1 force = -0.00086186 0.00145934 -0.00000002 atom 3 type 1 force = 0.00444433 0.00737676 -0.00661962 atom 4 type 1 force = -0.00088182 -0.00048417 0.00053015 atom 5 type 1 force = 0.00444442 0.00737679 0.00661961 atom 6 type 1 force = -0.00088188 -0.00048415 -0.00053016 atom 7 type 2 force = -0.00751780 0.00100937 0.00000003 atom 8 type 2 force = -0.00106600 -0.00087257 0.00000000 atom 9 type 2 force = -0.00302495 0.00077744 0.00000002 atom 10 type 2 force = -0.00309840 -0.00097697 0.00000002 Total force = 0.024959 ATOMIC_POSITIONS (angstrom) H -2.134134720 2.302739902 0.000000561 H 2.138992665 2.335844220 -0.000000533 H -1.837132985 -1.742354700 1.234207527 H 1.841407400 -1.760017458 1.244381883 H -1.837136826 -1.742357063 -1.234204737 H 1.841410073 -1.760020151 -1.244380598 Si -1.093925020 1.112845014 -0.000001268 Si 1.081510894 1.218754187 -0.000001908 Si -1.202422648 -1.026287240 -0.000000228 Si 1.201431169 -1.139190709 -0.000000699 kinetic energy (Ekin) = 0.00549680 Ry temperature = 72.32293623 K Ekin + Etot (const) = -37.92655805 Ry MEAN-FORCE ESTIMATE -0.253856 0.050664 0.018308 second order wave-functions extrapolation Check: negative starting charge= -0.006086 second order charge density extrapolation Check: negative starting charge= -0.006105 total cpu time spent up to now is 5.10 secs per-process dynamical memory: 10.1 Mb 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 = 2.69E-09, avg # of iterations = 4.0 total cpu time spent up to now is 5.16 secs total energy = -37.92488947 Ry Harris-Foulkes estimate = -37.92489043 Ry estimated scf accuracy < 0.00000184 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 8.35E-09, avg # of iterations = 3.0 total cpu time spent up to now is 5.19 secs total energy = -37.92488993 Ry Harris-Foulkes estimate = -37.92489019 Ry estimated scf accuracy < 0.00000075 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 3.40E-09, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.520484E-04 0.157845E-03 88 2.000000 -2.000000 2.000000 -0.520465E-04 0.157846E-03 89 2.000000 2.000000 -2.000000 -0.505373E-04 -0.905546E-04 90 2.000000 2.000000 2.000000 -0.505400E-04 -0.905531E-04 total cpu time spent up to now is 5.22 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.6626 -10.1994 -9.9890 -8.2961 -7.2097 -6.3887 -5.5698 -5.2087 -4.7507 -4.5951 -3.0553 ! total energy = -37.92489004 Ry Harris-Foulkes estimate = -37.92489004 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 = 0.00988155 -0.01828264 -0.00000005 atom 2 type 1 force = -0.00128666 0.00147857 -0.00000002 atom 3 type 1 force = 0.00539269 0.00910053 -0.00819129 atom 4 type 1 force = -0.00123758 -0.00048062 0.00029836 atom 5 type 1 force = 0.00539279 0.00910057 0.00819128 atom 6 type 1 force = -0.00123764 -0.00048060 -0.00029836 atom 7 type 2 force = -0.00118162 0.11908971 -0.00000002 atom 8 type 2 force = -0.00194222 -0.01278047 0.00000001 atom 9 type 2 force = -0.01352919 -0.11723026 0.00000008 atom 10 type 2 force = -0.00025212 0.01048522 0.00000002 Total force = 0.170834 Total SCF correction = 0.000048 Entering Dynamics: iteration = 5 time = 0.0036 pico-seconds Constrained forces (Ry/au): atom 1 type 1 force = 0.00988155 -0.01828264 -0.00000005 atom 2 type 1 force = -0.00128666 0.00147857 -0.00000002 atom 3 type 1 force = 0.00539269 0.00910053 -0.00819129 atom 4 type 1 force = -0.00123758 -0.00048062 0.00029836 atom 5 type 1 force = 0.00539279 0.00910057 0.00819128 atom 6 type 1 force = -0.00123764 -0.00048060 -0.00029836 atom 7 type 2 force = -0.00717483 0.00092800 0.00000004 atom 8 type 2 force = -0.00254003 -0.00102603 0.00000000 atom 9 type 2 force = -0.00354950 0.00074421 0.00000002 atom 10 type 2 force = -0.00364079 -0.00108199 0.00000002 Total force = 0.029747 ATOMIC_POSITIONS (angstrom) H -2.130757730 2.296074345 0.000000538 H 2.138667911 2.336697564 -0.000000543 H -1.835230238 -1.739026667 1.231587736 H 1.840998932 -1.760302800 1.244787029 H -1.835234025 -1.739029014 -1.231584949 H 1.841001567 -1.760305481 -1.244785747 Si -1.098135183 1.094136001 -0.000001245 Si 1.081191804 1.218235015 -0.000001907 Si -1.202164472 -1.006908569 -0.000000225 Si 1.199661436 -1.139614393 -0.000000685 kinetic energy (Ekin) = 0.00585778 Ry temperature = 77.07249676 K Ekin + Etot (const) = -37.91903225 Ry MEAN-FORCE ESTIMATE -0.221406 0.043200 0.014924 calculation of the mean force second order wave-functions extrapolation charge density from previous step total cpu time spent up to now is 5.24 secs per-process dynamical memory: 10.1 Mb 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 total cpu time spent up to now is 5.29 secs total energy = -37.91185078 Ry Harris-Foulkes estimate = -37.92033860 Ry estimated scf accuracy < 0.01581456 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 7.19E-05, avg # of iterations = 3.0 total cpu time spent up to now is 5.32 secs total energy = -37.91530458 Ry Harris-Foulkes estimate = -37.91643571 Ry estimated scf accuracy < 0.00274874 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.25E-05, avg # of iterations = 3.0 total cpu time spent up to now is 5.35 secs total energy = -37.91583627 Ry Harris-Foulkes estimate = -37.91588444 Ry estimated scf accuracy < 0.00014320 Ry iteration # 4 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 6.51E-07, avg # of iterations = 4.0 total cpu time spent up to now is 5.39 secs total energy = -37.91586188 Ry Harris-Foulkes estimate = -37.91586297 Ry estimated scf accuracy < 0.00001251 Ry iteration # 5 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 5.69E-08, avg # of iterations = 2.0 total cpu time spent up to now is 5.42 secs total energy = -37.91586318 Ry Harris-Foulkes estimate = -37.91586289 Ry estimated scf accuracy < 0.00000187 Ry iteration # 6 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 8.51E-09, avg # of iterations = 3.0 total cpu time spent up to now is 5.45 secs total energy = -37.91586337 Ry Harris-Foulkes estimate = -37.91586342 Ry estimated scf accuracy < 0.00000024 Ry iteration # 7 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.09E-09, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.507538E-04 0.160767E-03 88 2.000000 -2.000000 2.000000 -0.507520E-04 0.160769E-03 89 2.000000 2.000000 -2.000000 -0.495684E-04 -0.817002E-04 90 2.000000 2.000000 2.000000 -0.495710E-04 -0.816987E-04 total cpu time spent up to now is 5.48 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.7208 -10.2339 -9.9671 -8.2788 -7.2174 -6.3837 -5.5521 -5.2720 -4.7213 -4.5893 -3.0624 ! total energy = -37.91586340 Ry Harris-Foulkes estimate = -37.91586340 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 = 0.01032701 -0.02028471 -0.00000005 atom 2 type 1 force = -0.00178079 0.00138688 -0.00000002 atom 3 type 1 force = 0.00596801 0.01043588 -0.00911818 atom 4 type 1 force = -0.00163300 -0.00046167 0.00001373 atom 5 type 1 force = 0.00596811 0.01043592 0.00911817 atom 6 type 1 force = -0.00163306 -0.00046165 -0.00001374 atom 7 type 2 force = 0.00197877 0.14952126 -0.00000004 atom 8 type 2 force = -0.00367006 -0.01333276 0.00000001 atom 9 type 2 force = -0.01658302 -0.14800622 0.00000009 atom 10 type 2 force = 0.00105801 0.01076706 0.00000001 Total force = 0.214089 Total SCF correction = 0.000064 Constrained forces (Ry/au): atom 1 type 1 force = 0.01032701 -0.02028471 -0.00000005 atom 2 type 1 force = -0.00178079 0.00138688 -0.00000002 atom 3 type 1 force = 0.00596801 0.01043588 -0.00911818 atom 4 type 1 force = -0.00163300 -0.00046167 0.00001373 atom 5 type 1 force = 0.00596811 0.01043592 0.00911817 atom 6 type 1 force = -0.00163306 -0.00046165 -0.00001374 atom 7 type 2 force = -0.00539245 0.00064722 0.00000004 atom 8 type 2 force = -0.00428253 -0.00114294 0.00000000 atom 9 type 2 force = -0.00372413 0.00056462 0.00000002 atom 10 type 2 force = -0.00381719 -0.00111955 0.00000002 Total force = 0.032611 Damped Dynamics Calculation Entering Dynamics: iteration = 1 ATOMIC_POSITIONS (angstrom) H -2.129408679 2.293424488 0.000000532 H 2.138435281 2.336878737 -0.000000545 H -1.834450617 -1.737663394 1.230396599 H 1.840785609 -1.760363109 1.244788823 H -1.834454391 -1.737665736 -1.230393814 H 1.840788235 -1.760365788 -1.244787541 Si -1.098839616 1.094220549 -0.000001240 Si 1.080632363 1.218085709 -0.000001907 Si -1.202650968 -1.006834811 -0.000000223 Si 1.199162785 -1.139760644 -0.000000683 MEAN-FORCE ESTIMATE -0.037264 0.003051 -0.001374 Check: negative starting charge= -0.006125 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.006124 negative rho (up, down): 0.320E-06 0.000E+00 total cpu time spent up to now is 5.50 secs per-process dynamical memory: 10.1 Mb 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 = 1.03E-08, avg # of iterations = 3.0 total cpu time spent up to now is 5.56 secs total energy = -37.91611683 Ry Harris-Foulkes estimate = -37.91611743 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 5.59 secs total energy = -37.91611731 Ry Harris-Foulkes estimate = -37.91611735 Ry estimated scf accuracy < 0.00000086 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 3.93E-09, avg # of iterations = 3.0 total cpu time spent up to now is 5.62 secs total energy = -37.91611752 Ry Harris-Foulkes estimate = -37.91611744 Ry estimated scf accuracy < 0.00000022 Ry iteration # 4 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.01E-09, avg # of iterations = 2.0 87 2.000000 -2.000000 -2.000000 -0.492890E-04 0.160329E-03 88 2.000000 -2.000000 2.000000 -0.492871E-04 0.160331E-03 89 2.000000 2.000000 -2.000000 -0.486030E-04 -0.813067E-04 90 2.000000 2.000000 2.000000 -0.486056E-04 -0.813052E-04 total cpu time spent up to now is 5.64 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.7209 -10.2351 -9.9685 -8.2837 -7.2203 -6.3854 -5.5559 -5.2719 -4.7217 -4.5885 -3.0617 ! total energy = -37.91611754 Ry Harris-Foulkes estimate = -37.91611752 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 = 0.00938510 -0.01917570 -0.00000004 atom 2 type 1 force = -0.00192549 0.00123085 -0.00000002 atom 3 type 1 force = 0.00557089 0.00996628 -0.00840237 atom 4 type 1 force = -0.00165126 -0.00044926 -0.00001796 atom 5 type 1 force = 0.00557099 0.00996632 0.00840236 atom 6 type 1 force = -0.00165132 -0.00044924 0.00001796 atom 7 type 2 force = 0.00299383 0.14848318 -0.00000004 atom 8 type 2 force = -0.00359872 -0.01315105 0.00000001 atom 9 type 2 force = -0.01581258 -0.14716898 0.00000009 atom 10 type 2 force = 0.00111855 0.01074759 0.00000001 Total force = 0.212453 Total SCF correction = 0.000059 Constrained forces (Ry/au): atom 1 type 1 force = 0.00938510 -0.01917570 -0.00000004 atom 2 type 1 force = -0.00192549 0.00123085 -0.00000002 atom 3 type 1 force = 0.00557089 0.00996628 -0.00840237 atom 4 type 1 force = -0.00165126 -0.00044926 -0.00001796 atom 5 type 1 force = 0.00557099 0.00996632 0.00840236 atom 6 type 1 force = -0.00165132 -0.00044924 0.00001796 atom 7 type 2 force = -0.00431600 0.00053837 0.00000003 atom 8 type 2 force = -0.00420561 -0.00107851 0.00000000 atom 9 type 2 force = -0.00334631 0.00049046 0.00000002 atom 10 type 2 force = -0.00343099 -0.00103957 0.00000002 Total force = 0.030510 Entering Dynamics: iteration = 2 = 0.99260709 ATOMIC_POSITIONS (angstrom) H -2.123684469 2.280299103 0.000000501 H 2.136668421 2.337572480 -0.000000558 H -1.830768818 -1.730654459 1.225048310 H 1.839455931 -1.760694405 1.244719150 H -1.830772524 -1.730656774 -1.225045534 H 1.839458510 -1.760697068 -1.244717869 Si -1.100344323 1.094452810 -0.000001217 Si 1.077462156 1.217351087 -0.000001906 Si -1.204618386 -1.006579385 -0.000000209 Si 1.197143505 -1.140437388 -0.000000667 MEAN-FORCE ESTIMATE -0.049530 0.004049 -0.001777 first order wave-functions extrapolation Check: negative starting charge= -0.006124 first order charge density extrapolation Check: negative starting charge= -0.006122 negative rho (up, down): 0.381E-04 0.000E+00 total cpu time spent up to now is 5.68 secs per-process dynamical memory: 10.1 Mb 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): 0.936E-05 0.000E+00 total cpu time spent up to now is 5.72 secs total energy = -37.91710601 Ry Harris-Foulkes estimate = -37.91711320 Ry estimated scf accuracy < 0.00004441 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.02E-07, avg # of iterations = 3.0 negative rho (up, down): 0.146E-05 0.000E+00 total cpu time spent up to now is 5.75 secs total energy = -37.91711212 Ry Harris-Foulkes estimate = -37.91711132 Ry estimated scf accuracy < 0.00000910 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 4.14E-08, avg # of iterations = 3.0 total cpu time spent up to now is 5.78 secs total energy = -37.91711422 Ry Harris-Foulkes estimate = -37.91711314 Ry estimated scf accuracy < 0.00000235 Ry iteration # 4 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.07E-08, avg # of iterations = 2.0 total cpu time spent up to now is 5.81 secs total energy = -37.91711466 Ry Harris-Foulkes estimate = -37.91711445 Ry estimated scf accuracy < 0.00000016 Ry iteration # 5 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 7.47E-10, avg # of iterations = 4.0 87 2.000000 -2.000000 -2.000000 -0.425439E-04 0.158568E-03 88 2.000000 -2.000000 2.000000 -0.425421E-04 0.158569E-03 89 2.000000 2.000000 -2.000000 -0.439735E-04 -0.792954E-04 90 2.000000 2.000000 2.000000 -0.439761E-04 -0.792939E-04 total cpu time spent up to now is 5.84 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.7250 -10.2409 -9.9786 -8.3054 -7.2336 -6.3954 -5.5746 -5.2692 -4.7265 -4.5845 -3.0616 ! total energy = -37.91711467 Ry Harris-Foulkes estimate = -37.91711468 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 = 0.00523553 -0.01413744 -0.00000004 atom 2 type 1 force = -0.00260392 0.00052079 -0.00000002 atom 3 type 1 force = 0.00370273 0.00775128 -0.00503766 atom 4 type 1 force = -0.00165286 -0.00044128 -0.00004560 atom 5 type 1 force = 0.00370281 0.00775131 0.00503766 atom 6 type 1 force = -0.00165292 -0.00044127 0.00004560 atom 7 type 2 force = 0.00628827 0.14362726 -0.00000004 atom 8 type 2 force = -0.00200327 -0.01226584 0.00000001 atom 9 type 2 force = -0.01218687 -0.14311055 0.00000009 atom 10 type 2 force = 0.00117051 0.01074574 0.00000001 Total force = 0.204957 Total SCF correction = 0.000182 Constrained forces (Ry/au): atom 1 type 1 force = 0.00523553 -0.01413744 -0.00000004 atom 2 type 1 force = -0.00260392 0.00052079 -0.00000002 atom 3 type 1 force = 0.00370273 0.00775128 -0.00503766 atom 4 type 1 force = -0.00165286 -0.00044128 -0.00004560 atom 5 type 1 force = 0.00370281 0.00775131 0.00503766 atom 6 type 1 force = -0.00165292 -0.00044127 0.00004560 atom 7 type 2 force = -0.00083285 0.00014283 0.00000002 atom 8 type 2 force = -0.00259098 -0.00068753 0.00000000 atom 9 type 2 force = -0.00163081 0.00018244 0.00000002 atom 10 type 2 force = -0.00167671 -0.00064112 0.00000002 Total force = 0.021268 Entering Dynamics: iteration = 3 = 0.99286337 ATOMIC_POSITIONS (angstrom) H -2.115998458 2.258613959 0.000000445 H 2.132494563 2.338309449 -0.000000584 H -1.825118888 -1.718654059 1.217445191 H 1.836804760 -1.761362018 1.244578943 H -1.825122470 -1.718656330 -1.217442430 H 1.836807245 -1.761364649 -1.244577664 Si -1.100455431 1.094575180 -0.000001181 Si 1.072863180 1.216258071 -0.000001902 Si -1.206984097 -1.006344355 -0.000000180 Si 1.194709597 -1.141419247 -0.000000637 MEAN-FORCE ESTIMATE -0.055105 0.004486 -0.001763 second order wave-functions extrapolation Check: negative starting charge= -0.006122 second order charge density extrapolation Check: negative starting charge= -0.006128 negative rho (up, down): 0.145E-07 0.000E+00 total cpu time spent up to now is 5.88 secs per-process dynamical memory: 10.1 Mb 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 = 6.79E-08, avg # of iterations = 3.0 total cpu time spent up to now is 5.93 secs total energy = -37.91800101 Ry Harris-Foulkes estimate = -37.91801162 Ry estimated scf accuracy < 0.00002053 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 9.33E-08, avg # of iterations = 3.0 total cpu time spent up to now is 5.96 secs total energy = -37.91800599 Ry Harris-Foulkes estimate = -37.91800846 Ry estimated scf accuracy < 0.00000697 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 3.17E-08, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.323667E-04 0.155942E-03 88 2.000000 -2.000000 2.000000 -0.323649E-04 0.155944E-03 89 2.000000 2.000000 -2.000000 -0.364322E-04 -0.755221E-04 90 2.000000 2.000000 2.000000 -0.364347E-04 -0.755205E-04 total cpu time spent up to now is 5.98 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.7339 -10.2506 -9.9979 -8.3387 -7.2535 -6.4149 -5.6048 -5.2612 -4.7352 -4.5787 -3.0636 ! total energy = -37.91800724 Ry Harris-Foulkes estimate = -37.91800718 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 = -0.00116115 -0.00617456 -0.00000002 atom 2 type 1 force = -0.00310062 -0.00005369 -0.00000002 atom 3 type 1 force = 0.00074949 0.00415507 0.00027989 atom 4 type 1 force = -0.00149282 -0.00050563 0.00006051 atom 5 type 1 force = 0.00074955 0.00415509 -0.00027990 atom 6 type 1 force = -0.00149288 -0.00050561 -0.00006051 atom 7 type 2 force = 0.01029676 0.13586120 -0.00000006 atom 8 type 2 force = 0.00097059 -0.01127183 0.00000001 atom 9 type 2 force = -0.00646412 -0.13647758 0.00000008 atom 10 type 2 force = 0.00094522 0.01081754 0.00000001 Total force = 0.193825 Total SCF correction = 0.000137 Constrained forces (Ry/au): atom 1 type 1 force = -0.00116115 -0.00617456 -0.00000002 atom 2 type 1 force = -0.00310062 -0.00005369 -0.00000002 atom 3 type 1 force = 0.00074949 0.00415507 0.00027989 atom 4 type 1 force = -0.00149282 -0.00050563 0.00006051 atom 5 type 1 force = 0.00074955 0.00415509 -0.00027990 atom 6 type 1 force = -0.00149288 -0.00050561 -0.00006051 atom 7 type 2 force = 0.00338833 -0.00038431 0.00000001 atom 8 type 2 force = 0.00039979 -0.00022717 0.00000000 atom 9 type 2 force = 0.00097833 -0.00026211 0.00000002 atom 10 type 2 force = 0.00098199 -0.00019709 0.00000002 Total force = 0.010186 Entering Dynamics: iteration = 4 = 0.96932670 ATOMIC_POSITIONS (angstrom) H -2.111425681 2.233272806 0.000000369 H 2.125152050 2.338878152 -0.000000627 H -1.819648372 -1.703663118 1.211783069 H 1.832746304 -1.762564758 1.244558825 H -1.819651781 -1.703665339 -1.211780328 H 1.832748640 -1.762567341 -1.244557549 Si -1.096153479 1.094168185 -0.000001139 Si 1.069746254 1.215071521 -0.000001894 Si -1.207578159 -1.006497376 -0.000000135 Si 1.194064225 -1.142476731 -0.000000590 MEAN-FORCE ESTIMATE -0.057726 0.004695 -0.001464 second order wave-functions extrapolation Check: negative starting charge= -0.006128 second order charge density extrapolation Check: negative starting charge= -0.006168 negative rho (up, down): 0.785E-06 0.000E+00 total cpu time spent up to now is 6.02 secs per-process dynamical memory: 10.1 Mb 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): 0.287E-07 0.000E+00 total cpu time spent up to now is 6.06 secs total energy = -37.91820295 Ry Harris-Foulkes estimate = -37.91822094 Ry estimated scf accuracy < 0.00003577 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.63E-07, avg # of iterations = 3.0 total cpu time spent up to now is 6.09 secs total energy = -37.91821228 Ry Harris-Foulkes estimate = -37.91821665 Ry estimated scf accuracy < 0.00001251 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 5.69E-08, avg # of iterations = 3.0 total cpu time spent up to now is 6.12 secs total energy = -37.91821450 Ry Harris-Foulkes estimate = -37.91821432 Ry estimated scf accuracy < 0.00000012 Ry iteration # 4 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 5.51E-10, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.230609E-04 0.153653E-03 88 2.000000 -2.000000 2.000000 -0.230592E-04 0.153655E-03 89 2.000000 2.000000 -2.000000 -0.285916E-04 -0.695538E-04 90 2.000000 2.000000 2.000000 -0.285940E-04 -0.695520E-04 total cpu time spent up to now is 6.15 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.7454 -10.2610 -10.0216 -8.3700 -7.2714 -6.4409 -5.6381 -5.2425 -4.7470 -4.5752 -3.0685 ! total energy = -37.91821461 Ry Harris-Foulkes estimate = -37.91821456 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 = -0.00709031 0.00167326 -0.00000001 atom 2 type 1 force = -0.00242367 0.00040031 -0.00000002 atom 3 type 1 force = -0.00218711 0.00038468 0.00548592 atom 4 type 1 force = -0.00094015 -0.00076769 0.00051085 atom 5 type 1 force = -0.00218708 0.00038467 -0.00548592 atom 6 type 1 force = -0.00094020 -0.00076768 -0.00051085 atom 7 type 2 force = 0.01226366 0.12814575 -0.00000006 atom 8 type 2 force = 0.00433491 -0.01111516 0.00000001 atom 9 type 2 force = -0.00079651 -0.12952202 0.00000008 atom 10 type 2 force = -0.00003355 0.01118388 0.00000001 Total force = 0.183707 Total SCF correction = 0.000136 Constrained forces (Ry/au): atom 1 type 1 force = -0.00709031 0.00167326 -0.00000001 atom 2 type 1 force = -0.00242367 0.00040031 -0.00000002 atom 3 type 1 force = -0.00218711 0.00038468 0.00548592 atom 4 type 1 force = -0.00094015 -0.00076769 0.00051085 atom 5 type 1 force = -0.00218708 0.00038467 -0.00548592 atom 6 type 1 force = -0.00094020 -0.00076768 -0.00051085 atom 7 type 2 force = 0.00543109 -0.00066716 0.00000000 atom 8 type 2 force = 0.00375048 -0.00003200 0.00000000 atom 9 type 2 force = 0.00327938 -0.00055303 0.00000002 atom 10 type 2 force = 0.00330756 -0.00005536 0.00000002 Total force = 0.014094 Entering Dynamics: iteration = 5 = -0.63357063 ATOMIC_POSITIONS (angstrom) H -2.112305255 2.234071415 0.000000369 H 2.125057043 2.338896301 -0.000000628 H -1.820017635 -1.703985230 1.212513548 H 1.832739993 -1.762616239 1.244611128 H -1.820021044 -1.703987453 -1.212510806 H 1.832742327 -1.762618822 -1.244609852 Si -1.095655627 1.094104057 -0.000001141 Si 1.070227551 1.215100276 -0.000001894 Si -1.207207150 -1.006554774 -0.000000134 Si 1.194439800 -1.142453530 -0.000000589 MEAN-FORCE ESTIMATE -0.058855 0.004837 -0.000990 second order wave-functions extrapolation Check: negative starting charge= -0.006168 second order charge density extrapolation Check: negative starting charge= -0.006170 total cpu time spent up to now is 6.19 secs per-process dynamical memory: 10.6 Mb 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 = 1.08E-09, avg # of iterations = 2.0 total cpu time spent up to now is 6.24 secs total energy = -37.91825829 Ry Harris-Foulkes estimate = -37.91825837 Ry estimated scf accuracy < 0.00000026 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.19E-09, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.237779E-04 0.153898E-03 88 2.000000 -2.000000 2.000000 -0.237763E-04 0.153900E-03 89 2.000000 2.000000 -2.000000 -0.290714E-04 -0.694455E-04 90 2.000000 2.000000 2.000000 -0.290738E-04 -0.694437E-04 total cpu time spent up to now is 6.27 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.7449 -10.2603 -10.0206 -8.3677 -7.2700 -6.4402 -5.6370 -5.2416 -4.7467 -4.5759 -3.0685 ! total energy = -37.91825833 Ry Harris-Foulkes estimate = -37.91825837 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 = -0.00653696 0.00108910 -0.00000001 atom 2 type 1 force = -0.00227962 0.00052607 -0.00000002 atom 3 type 1 force = -0.00197107 0.00061022 0.00506689 atom 4 type 1 force = -0.00090535 -0.00078562 0.00053946 atom 5 type 1 force = -0.00197103 0.00061021 -0.00506689 atom 6 type 1 force = -0.00090540 -0.00078560 -0.00053946 atom 7 type 2 force = 0.01169972 0.12872940 -0.00000006 atom 8 type 2 force = 0.00419895 -0.01124195 0.00000001 atom 9 type 2 force = -0.00122674 -0.12996679 0.00000008 atom 10 type 2 force = -0.00010250 0.01121497 0.00000001 Total force = 0.184346 Total SCF correction = 0.000225 Constrained forces (Ry/au): atom 1 type 1 force = -0.00653696 0.00108910 -0.00000001 atom 2 type 1 force = -0.00227962 0.00052607 -0.00000002 atom 3 type 1 force = -0.00197107 0.00061022 0.00506689 atom 4 type 1 force = -0.00090535 -0.00078562 0.00053946 atom 5 type 1 force = -0.00197103 0.00061021 -0.00506689 atom 6 type 1 force = -0.00090540 -0.00078560 -0.00053946 atom 7 type 2 force = 0.00483231 -0.00059273 0.00000000 atom 8 type 2 force = 0.00361047 -0.00007261 0.00000000 atom 9 type 2 force = 0.00305208 -0.00049819 0.00000002 atom 10 type 2 force = 0.00307456 -0.00010085 0.00000002 Total force = 0.012980 Entering Dynamics: iteration = 6 = 0.74883172 ATOMIC_POSITIONS (angstrom) H -2.115862747 2.233530378 0.000000357 H 2.123507890 2.339350693 -0.000000640 H -1.820931862 -1.702969997 1.215221108 H 1.832075094 -1.763168193 1.244979856 H -1.820935243 -1.702972221 -1.215218368 H 1.832077391 -1.763170765 -1.244978581 Si -1.092980233 1.093779734 -0.000001139 Si 1.072338853 1.214989276 -0.000001891 Si -1.205472104 -1.006828947 -0.000000123 Si 1.196182961 -1.142583956 -0.000000577 MEAN-FORCE ESTIMATE -0.059697 0.004945 -0.000663 second order wave-functions extrapolation Check: negative starting charge= -0.006170 second order charge density extrapolation Check: negative starting charge= -0.006186 total cpu time spent up to now is 6.30 secs per-process dynamical memory: 10.6 Mb 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 = 6.37E-08, avg # of iterations = 1.0 total cpu time spent up to now is 6.35 secs total energy = -37.91840869 Ry Harris-Foulkes estimate = -37.91841626 Ry estimated scf accuracy < 0.00001432 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 6.51E-08, avg # of iterations = 3.0 total cpu time spent up to now is 6.39 secs total energy = -37.91841224 Ry Harris-Foulkes estimate = -37.91841399 Ry estimated scf accuracy < 0.00000471 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.14E-08, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.258494E-04 0.154519E-03 88 2.000000 -2.000000 2.000000 -0.258478E-04 0.154521E-03 89 2.000000 2.000000 -2.000000 -0.301441E-04 -0.677721E-04 90 2.000000 2.000000 2.000000 -0.301464E-04 -0.677704E-04 total cpu time spent up to now is 6.41 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.7441 -10.2592 -10.0186 -8.3623 -7.2667 -6.4410 -5.6367 -5.2349 -4.7474 -4.5788 -3.0686 ! total energy = -37.91841303 Ry Harris-Foulkes estimate = -37.91841304 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 = -0.00495690 -0.00032646 -0.00000002 atom 2 type 1 force = -0.00146030 0.00118431 -0.00000002 atom 3 type 1 force = -0.00138906 0.00107475 0.00386098 atom 4 type 1 force = -0.00066755 -0.00088238 0.00067155 atom 5 type 1 force = -0.00138902 0.00107475 -0.00386098 atom 6 type 1 force = -0.00066760 -0.00088237 -0.00067155 atom 7 type 2 force = 0.00982572 0.13004162 -0.00000006 atom 8 type 2 force = 0.00362819 -0.01174641 0.00000001 atom 9 type 2 force = -0.00236601 -0.13086245 0.00000008 atom 10 type 2 force = -0.00055746 0.01132464 0.00000001 Total force = 0.185702 Total SCF correction = 0.000064 Constrained forces (Ry/au): atom 1 type 1 force = -0.00495690 -0.00032646 -0.00000002 atom 2 type 1 force = -0.00146030 0.00118431 -0.00000002 atom 3 type 1 force = -0.00138906 0.00107475 0.00386098 atom 4 type 1 force = -0.00066755 -0.00088238 0.00067155 atom 5 type 1 force = -0.00138902 0.00107475 -0.00386098 atom 6 type 1 force = -0.00066760 -0.00088237 -0.00067155 atom 7 type 2 force = 0.00284247 -0.00035949 0.00000000 atom 8 type 2 force = 0.00302467 -0.00025734 0.00000000 atom 9 type 2 force = 0.00233056 -0.00033208 0.00000001 atom 10 type 2 force = 0.00233274 -0.00029368 0.00000002 Total force = 0.009800 Entering Dynamics: iteration = 7 = 0.94653923 ATOMIC_POSITIONS (angstrom) H -2.122354520 2.228928041 0.000000319 H 2.119987497 2.340977603 -0.000000671 H -1.822063114 -1.698941244 1.219934325 H 1.830381332 -1.764608149 1.245910803 H -1.822066412 -1.698943462 -1.219931589 H 1.830383532 -1.764610695 -1.245909530 Si -1.087936552 1.093169460 -0.000001130 Si 1.076292485 1.214468739 -0.000001885 Si -1.202138635 -1.007346938 -0.000000096 Si 1.199514390 -1.143137353 -0.000000544 MEAN-FORCE ESTIMATE -0.060397 0.005046 -0.000437 second order wave-functions extrapolation Check: negative starting charge= -0.006186 second order charge density extrapolation Check: negative starting charge= -0.006227 total cpu time spent up to now is 6.45 secs per-process dynamical memory: 10.6 Mb 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 = 9.94E-08, avg # of iterations = 1.0 total cpu time spent up to now is 6.50 secs total energy = -37.91861905 Ry Harris-Foulkes estimate = -37.91863073 Ry estimated scf accuracy < 0.00002225 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.01E-07, avg # of iterations = 4.0 total cpu time spent up to now is 6.54 secs total energy = -37.91862445 Ry Harris-Foulkes estimate = -37.91862718 Ry estimated scf accuracy < 0.00000732 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 3.33E-08, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.288273E-04 0.155285E-03 88 2.000000 -2.000000 2.000000 -0.288257E-04 0.155286E-03 89 2.000000 2.000000 -2.000000 -0.316551E-04 -0.635768E-04 90 2.000000 2.000000 2.000000 -0.316574E-04 -0.635750E-04 total cpu time spent up to now is 6.56 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.7424 -10.2585 -10.0166 -8.3553 -7.2619 -6.4455 -5.6399 -5.2183 -4.7499 -4.5842 -3.0680 ! total energy = -37.91862570 Ry Harris-Foulkes estimate = -37.91862571 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 = -0.00293278 -0.00176065 -0.00000002 atom 2 type 1 force = -0.00002395 0.00226369 -0.00000002 atom 3 type 1 force = -0.00061821 0.00151694 0.00211953 atom 4 type 1 force = -0.00018908 -0.00107524 0.00089681 atom 5 type 1 force = -0.00061817 0.00151694 -0.00211953 atom 6 type 1 force = -0.00018913 -0.00107523 -0.00089681 atom 7 type 2 force = 0.00730198 0.13130345 -0.00000006 atom 8 type 2 force = 0.00264669 -0.01250088 0.00000001 atom 9 type 2 force = -0.00389869 -0.13174883 0.00000008 atom 10 type 2 force = -0.00147867 0.01155981 0.00000001 Total force = 0.187086 Total SCF correction = 0.000082 Constrained forces (Ry/au): atom 1 type 1 force = -0.00293278 -0.00176065 -0.00000002 atom 2 type 1 force = -0.00002395 0.00226369 -0.00000002 atom 3 type 1 force = -0.00061821 0.00151694 0.00211953 atom 4 type 1 force = -0.00018908 -0.00107524 0.00089681 atom 5 type 1 force = -0.00061817 0.00151694 -0.00211953 atom 6 type 1 force = -0.00018913 -0.00107523 -0.00089681 atom 7 type 2 force = 0.00015578 -0.00013643 0.00000001 atom 8 type 2 force = 0.00201979 -0.00050645 0.00000000 atom 9 type 2 force = 0.00120794 -0.00019364 0.00000001 atom 10 type 2 force = 0.00118780 -0.00054994 0.00000002 Total force = 0.006539 Entering Dynamics: iteration = 8 = 0.98282788 ATOMIC_POSITIONS (angstrom) H -2.131427795 2.219184603 0.000000252 H 2.114958980 2.344531511 -0.000000723 H -1.823099704 -1.691278982 1.226134874 H 1.827770753 -1.767193630 1.247607236 H -1.823102853 -1.691281185 -1.226132148 H 1.827772787 -1.767196130 -1.247605967 Si -1.081230701 1.092263305 -0.000001110 Si 1.081768180 1.213358310 -0.000001874 Si -1.197520990 -1.008138519 -0.000000050 Si 1.204111346 -1.144293283 -0.000000489 MEAN-FORCE ESTIMATE -0.060999 0.005152 -0.000275 second order wave-functions extrapolation Check: negative starting charge= -0.006227 second order charge density extrapolation Check: negative starting charge= -0.006290 total cpu time spent up to now is 6.60 secs per-process dynamical memory: 10.6 Mb 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 = 4.49E-08, avg # of iterations = 2.0 total cpu time spent up to now is 6.65 secs total energy = -37.91881076 Ry Harris-Foulkes estimate = -37.91881607 Ry estimated scf accuracy < 0.00001039 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 4.72E-08, avg # of iterations = 3.0 total cpu time spent up to now is 6.68 secs total energy = -37.91881317 Ry Harris-Foulkes estimate = -37.91881438 Ry estimated scf accuracy < 0.00000327 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.49E-08, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.323747E-04 0.155905E-03 88 2.000000 -2.000000 2.000000 -0.323732E-04 0.155907E-03 89 2.000000 2.000000 -2.000000 -0.335521E-04 -0.566669E-04 90 2.000000 2.000000 2.000000 -0.335543E-04 -0.566651E-04 total cpu time spent up to now is 6.71 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.7405 -10.2585 -10.0145 -8.3478 -7.2566 -6.4546 -5.6477 -5.1925 -4.7550 -4.5915 -3.0661 ! total energy = -37.91881373 Ry Harris-Foulkes estimate = -37.91881373 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 = -0.00088050 -0.00270277 -0.00000002 atom 2 type 1 force = 0.00162628 0.00330908 -0.00000001 atom 3 type 1 force = 0.00014447 0.00163034 0.00027409 atom 4 type 1 force = 0.00043127 -0.00125017 0.00101865 atom 5 type 1 force = 0.00014451 0.00163034 -0.00027409 atom 6 type 1 force = 0.00043123 -0.00125016 -0.00101864 atom 7 type 2 force = 0.00468609 0.13204952 -0.00000006 atom 8 type 2 force = 0.00145038 -0.01297700 0.00000001 atom 9 type 2 force = -0.00538733 -0.13213120 0.00000008 atom 10 type 2 force = -0.00264641 0.01169202 0.00000001 Total force = 0.187866 Total SCF correction = 0.000090 Constrained forces (Ry/au): atom 1 type 1 force = -0.00088050 -0.00270277 -0.00000002 atom 2 type 1 force = 0.00162628 0.00330908 -0.00000001 atom 3 type 1 force = 0.00014447 0.00163034 0.00027409 atom 4 type 1 force = 0.00043127 -0.00125017 0.00101865 atom 5 type 1 force = 0.00014451 0.00163034 -0.00027409 atom 6 type 1 force = 0.00043123 -0.00125016 -0.00101864 atom 7 type 2 force = -0.00262016 0.00008610 0.00000001 atom 8 type 2 force = 0.00081200 -0.00067490 0.00000000 atom 9 type 2 force = -0.00002577 -0.00005754 0.00000001 atom 10 type 2 force = -0.00006334 -0.00072032 0.00000001 Total force = 0.006424 Entering Dynamics: iteration = 9 = 0.98613659 ATOMIC_POSITIONS (angstrom) H -2.141800741 2.204700130 0.000000157 H 2.109888287 2.350682549 -0.000000794 H -1.823683980 -1.680530376 1.232660469 H 1.824860358 -1.770988760 1.250094415 H -1.823686922 -1.680532557 -1.232657756 H 1.824862167 -1.770991199 -1.250093150 Si -1.074863061 1.091211319 -0.000001078 Si 1.087862447 1.211614783 -0.000001860 Si -1.192512007 -1.009114841 0.000000012 Si 1.209073454 -1.146095047 -0.000000414 MEAN-FORCE ESTIMATE -0.061507 0.005253 -0.000150 second order wave-functions extrapolation Check: negative starting charge= -0.006290 second order charge density extrapolation Check: negative starting charge= -0.006374 total cpu time spent up to now is 6.74 secs per-process dynamical memory: 10.6 Mb 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 = 1.77E-08, avg # of iterations = 3.0 total cpu time spent up to now is 6.80 secs total energy = -37.91893151 Ry Harris-Foulkes estimate = -37.91893391 Ry estimated scf accuracy < 0.00000520 Ry iteration # 2 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 6.83 secs total energy = -37.91893250 Ry Harris-Foulkes estimate = -37.91893300 Ry estimated scf accuracy < 0.00000137 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 6.22E-09, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.358793E-04 0.156084E-03 88 2.000000 -2.000000 2.000000 -0.358779E-04 0.156086E-03 89 2.000000 2.000000 -2.000000 -0.360950E-04 -0.478197E-04 90 2.000000 2.000000 2.000000 -0.360971E-04 -0.478178E-04 total cpu time spent up to now is 6.86 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.7371 -10.2590 -10.0107 -8.3401 -7.2510 -6.4666 -5.6595 -5.1599 -4.7624 -4.5987 -3.0615 ! total energy = -37.91893272 Ry Harris-Foulkes estimate = -37.91893273 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 = 0.00041580 -0.00254474 -0.00000002 atom 2 type 1 force = 0.00267260 0.00356392 -0.00000001 atom 3 type 1 force = 0.00065126 0.00129881 -0.00126684 atom 4 type 1 force = 0.00098330 -0.00130474 0.00084813 atom 5 type 1 force = 0.00065130 0.00129881 0.00126684 atom 6 type 1 force = 0.00098326 -0.00130473 -0.00084813 atom 7 type 2 force = 0.00341357 0.13168385 -0.00000006 atom 8 type 2 force = 0.00031364 -0.01254354 0.00000001 atom 9 type 2 force = -0.00641135 -0.13171586 0.00000008 atom 10 type 2 force = -0.00367338 0.01156822 0.00000000 Total force = 0.187318 Total SCF correction = 0.000128 Constrained forces (Ry/au): atom 1 type 1 force = 0.00041580 -0.00254474 -0.00000002 atom 2 type 1 force = 0.00267260 0.00356392 -0.00000001 atom 3 type 1 force = 0.00065126 0.00129881 -0.00126684 atom 4 type 1 force = 0.00098330 -0.00130474 0.00084813 atom 5 type 1 force = 0.00065130 0.00129881 0.00126684 atom 6 type 1 force = 0.00098326 -0.00130473 -0.00084813 atom 7 type 2 force = -0.00395578 0.00012263 0.00000001 atom 8 type 2 force = -0.00030425 -0.00052494 0.00000000 atom 9 type 2 force = -0.00103384 -0.00004104 0.00000001 atom 10 type 2 force = -0.00106366 -0.00056398 0.00000001 Total force = 0.007698 Entering Dynamics: iteration = 10 = 0.96112024 ATOMIC_POSITIONS (angstrom) H -2.151412022 2.186690106 0.000000034 H 2.107515812 2.360553822 -0.000000882 H -1.823162827 -1.667859690 1.237051951 H 1.822973713 -1.776233926 1.253295385 H -1.823165510 -1.667861842 -1.237049253 H 1.822975249 -1.776236295 -1.253294120 Si -1.072128212 1.090138422 -0.000001034 Si 1.092786956 1.209390959 -0.000001840 Si -1.188950738 -1.010233866 0.000000086 Si 1.212567581 -1.148391690 -0.000000327 MEAN-FORCE ESTIMATE -0.061905 0.005323 -0.000046 second order wave-functions extrapolation Check: negative starting charge= -0.006374 second order charge density extrapolation Check: negative starting charge= -0.006465 total cpu time spent up to now is 6.89 secs per-process dynamical memory: 10.6 Mb 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 = 3.76E-08, avg # of iterations = 2.0 total cpu time spent up to now is 6.95 secs total energy = -37.91901818 Ry Harris-Foulkes estimate = -37.91902228 Ry estimated scf accuracy < 0.00000896 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 4.07E-08, avg # of iterations = 3.0 total cpu time spent up to now is 6.98 secs total energy = -37.91901980 Ry Harris-Foulkes estimate = -37.91902051 Ry estimated scf accuracy < 0.00000194 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 8.83E-09, avg # of iterations = 3.0 total cpu time spent up to now is 7.01 secs total energy = -37.91902016 Ry Harris-Foulkes estimate = -37.91902016 Ry estimated scf accuracy < 0.00000017 Ry iteration # 4 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 7.83E-10, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.383237E-04 0.155578E-03 88 2.000000 -2.000000 2.000000 -0.383225E-04 0.155580E-03 89 2.000000 2.000000 -2.000000 -0.391834E-04 -0.385166E-04 90 2.000000 2.000000 2.000000 -0.391854E-04 -0.385146E-04 total cpu time spent up to now is 7.03 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.7325 -10.2603 -10.0035 -8.3355 -7.2469 -6.4785 -5.6748 -5.1284 -4.7705 -4.6054 -3.0534 ! total energy = -37.91902021 Ry Harris-Foulkes estimate = -37.91902020 Ry estimated scf accuracy < 7.8E-09 Ry convergence has been achieved in 4 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00017451 -0.00052353 -0.00000002 atom 2 type 1 force = 0.00171343 0.00160120 -0.00000001 atom 3 type 1 force = 0.00039907 0.00009049 -0.00138079 atom 4 type 1 force = 0.00102120 -0.00088830 -0.00012484 atom 5 type 1 force = 0.00039910 0.00009049 0.00138079 atom 6 type 1 force = 0.00102117 -0.00088829 0.00012485 atom 7 type 2 force = 0.00537889 0.12958648 -0.00000006 atom 8 type 2 force = -0.00023938 -0.00990345 0.00000002 atom 9 type 2 force = -0.00583104 -0.12973962 0.00000008 atom 10 type 2 force = -0.00368793 0.01057453 0.00000000 Total force = 0.184188 Total SCF correction = 0.000054 Constrained forces (Ry/au): atom 1 type 1 force = -0.00017451 -0.00052353 -0.00000002 atom 2 type 1 force = 0.00171343 0.00160120 -0.00000001 atom 3 type 1 force = 0.00039907 0.00009049 -0.00138079 atom 4 type 1 force = 0.00102120 -0.00088830 -0.00012484 atom 5 type 1 force = 0.00039910 0.00009049 0.00138079 atom 6 type 1 force = 0.00102117 -0.00088829 0.00012485 atom 7 type 2 force = -0.00182788 0.00001470 0.00000001 atom 8 type 2 force = -0.00075638 0.00027326 0.00000001 atom 9 type 2 force = -0.00090632 -0.00003656 0.00000001 atom 10 type 2 force = -0.00088888 0.00026653 0.00000001 Total force = 0.004395 Damped Dynamics: convergence achieved in 11 steps End of damped dynamics calculation Final energy = -37.9190202067 Ry new unit-cell volume = 2744.00000 a.u.^3 ( 406.61884 Ang^3 ) 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 -2.151412022 2.186690106 0.000000034 H 2.107515812 2.360553822 -0.000000882 H -1.823162827 -1.667859690 1.237051951 H 1.822973713 -1.776233926 1.253295385 H -1.823165510 -1.667861842 -1.237049253 H 1.822975249 -1.776236295 -1.253294120 Si -1.072128212 1.090138422 -0.000001034 Si 1.092786956 1.209390959 -0.000001840 Si -1.188950738 -1.010233866 0.000000086 Si 1.212567581 -1.148391690 -0.000000327 MEAN-FORCE ESTIMATE -0.062154 0.005304 0.000053 adiabatic switch of the system to the new coarse-grained positions second order wave-functions extrapolation charge density from previous step total cpu time spent up to now is 7.06 secs per-process dynamical memory: 10.6 Mb 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 = 6.15E-09, avg # of iterations = 5.0 87 2.000000 -2.000000 -2.000000 -0.383320E-04 0.155579E-03 88 2.000000 -2.000000 2.000000 -0.383308E-04 0.155581E-03 89 2.000000 2.000000 -2.000000 -0.391751E-04 -0.385149E-04 90 2.000000 2.000000 2.000000 -0.391770E-04 -0.385128E-04 total cpu time spent up to now is 7.13 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.7323 -10.2603 -10.0034 -8.3356 -7.2469 -6.4784 -5.6746 -5.1282 -4.7705 -4.6052 -3.0533 ! total energy = -37.91902021 Ry Harris-Foulkes estimate = -37.91902021 Ry estimated scf accuracy < 7.3E-09 Ry convergence has been achieved in 1 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00017908 -0.00052505 -0.00000002 atom 2 type 1 force = 0.00171887 0.00161665 -0.00000002 atom 3 type 1 force = 0.00039759 0.00009030 -0.00136965 atom 4 type 1 force = 0.00102552 -0.00089758 -0.00012465 atom 5 type 1 force = 0.00039763 0.00009030 0.00136965 atom 6 type 1 force = 0.00102549 -0.00089757 0.00012466 atom 7 type 2 force = 0.00535961 0.12959606 -0.00000006 atom 8 type 2 force = -0.00023038 -0.00990004 0.00000002 atom 9 type 2 force = -0.00583441 -0.12973931 0.00000008 atom 10 type 2 force = -0.00368084 0.01056623 0.00000000 Total force = 0.184193 Total SCF correction = 0.000087 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 = -0.00017908 -0.00052505 -0.00000002 atom 2 type 1 force = 0.00171887 0.00161665 -0.00000002 atom 3 type 1 force = 0.00039759 0.00009030 -0.00136965 atom 4 type 1 force = 0.00102552 -0.00089758 -0.00012465 atom 5 type 1 force = 0.00039763 0.00009030 0.00136965 atom 6 type 1 force = 0.00102549 -0.00089757 0.00012466 atom 7 type 2 force = -0.00180902 0.00071007 0.00000001 atom 8 type 2 force = -0.00073483 0.00002974 0.00000001 atom 9 type 2 force = -0.00078451 -0.00073143 0.00000001 atom 10 type 2 force = -0.00105766 0.00051457 0.00000001 Total force = 0.004534 ATOMIC_POSITIONS (angstrom) H -2.151435416 2.186621517 0.000000031 H 2.107740354 2.360765010 -0.000000884 H -1.823110888 -1.667847893 1.236873030 H 1.823107680 -1.776351180 1.253279101 H -1.823113567 -1.667850045 -1.236870332 H 1.823109212 -1.776353547 -1.253277835 Si -1.071241570 1.110421074 -0.000001044 Si 1.093049857 1.202330305 -0.000001834 Si -1.185548174 -1.030785554 0.000000097 Si 1.207442516 -1.140993686 -0.000000329 kinetic energy (Ekin) = 0.00000000 Ry temperature = 0.00000000 K Ekin + Etot (const) = -37.91902021 Ry MEAN-FORCE ESTIMATE -1.255168 -0.033582 -0.064895 Check: negative starting charge= -0.006465 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.006441 negative rho (up, down): 0.126E-05 0.000E+00 total cpu time spent up to now is 7.15 secs per-process dynamical memory: 10.6 Mb 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): 0.185E-06 0.000E+00 total cpu time spent up to now is 7.20 secs total energy = -37.92774584 Ry Harris-Foulkes estimate = -37.92786650 Ry estimated scf accuracy < 0.00030392 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.38E-06, avg # of iterations = 3.0 negative rho (up, down): 0.331E-07 0.000E+00 total cpu time spent up to now is 7.23 secs total energy = -37.92778848 Ry Harris-Foulkes estimate = -37.92780760 Ry estimated scf accuracy < 0.00007213 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 3.28E-07, avg # of iterations = 3.0 total cpu time spent up to now is 7.26 secs total energy = -37.92779752 Ry Harris-Foulkes estimate = -37.92779882 Ry estimated scf accuracy < 0.00001456 Ry iteration # 4 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 6.62E-08, avg # of iterations = 2.0 total cpu time spent up to now is 7.29 secs total energy = -37.92779879 Ry Harris-Foulkes estimate = -37.92779871 Ry estimated scf accuracy < 0.00000127 Ry iteration # 5 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 5.76E-09, avg # of iterations = 4.0 total cpu time spent up to now is 7.32 secs total energy = -37.92779890 Ry Harris-Foulkes estimate = -37.92779896 Ry estimated scf accuracy < 0.00000025 Ry iteration # 6 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.12E-09, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.365361E-04 0.146788E-03 88 2.000000 -2.000000 2.000000 -0.365349E-04 0.146790E-03 89 2.000000 2.000000 -2.000000 -0.388034E-04 -0.465370E-04 90 2.000000 2.000000 2.000000 -0.388054E-04 -0.465349E-04 total cpu time spent up to now is 7.35 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.6969 -10.2283 -10.0227 -8.3555 -7.2489 -6.4768 -5.6742 -5.0537 -4.8082 -4.6379 -3.0464 ! total energy = -37.92779894 Ry Harris-Foulkes estimate = -37.92779896 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 = -0.00463142 0.00522251 -0.00000002 atom 2 type 1 force = 0.00042416 -0.00108735 -0.00000002 atom 3 type 1 force = -0.00075527 -0.00205006 0.00110156 atom 4 type 1 force = -0.00002064 0.00052310 -0.00198456 atom 5 type 1 force = -0.00075524 -0.00205007 -0.00110156 atom 6 type 1 force = -0.00002068 0.00052311 0.00198456 atom 7 type 2 force = 0.00727391 0.09346210 -0.00000005 atom 8 type 2 force = 0.00154464 -0.00141494 0.00000001 atom 9 type 2 force = -0.00451693 -0.09548940 0.00000006 atom 10 type 2 force = 0.00145747 0.00236099 0.00000000 Total force = 0.134199 Total SCF correction = 0.000138 Entering Dynamics: iteration = 2 time = 0.0015 pico-seconds Constrained forces (Ry/au): atom 1 type 1 force = -0.00463142 0.00522251 -0.00000002 atom 2 type 1 force = 0.00042416 -0.00108735 -0.00000002 atom 3 type 1 force = -0.00075527 -0.00205006 0.00110156 atom 4 type 1 force = -0.00002064 0.00052310 -0.00198456 atom 5 type 1 force = -0.00075524 -0.00205007 -0.00110156 atom 6 type 1 force = -0.00002068 0.00052311 0.00198456 atom 7 type 2 force = 0.00222806 -0.00105741 0.00000000 atom 8 type 2 force = 0.00145148 0.00049332 0.00000001 atom 9 type 2 force = 0.00101141 -0.00099211 0.00000001 atom 10 type 2 force = 0.00106813 0.00047495 0.00000001 Total force = 0.009071 ATOMIC_POSITIONS (angstrom) H -2.152063826 2.187235162 0.000000026 H 2.108020305 2.360834154 -0.000000888 H -1.823157613 -1.668103902 1.236838009 H 1.823238950 -1.776400099 1.253003568 H -1.823160283 -1.668106055 -1.236835311 H 1.823240473 -1.776402464 -1.253002301 Si -1.070064114 1.130561023 -0.000001054 Si 1.093502254 1.195336469 -0.000001827 Si -1.181854853 -1.051469570 0.000000109 Si 1.202298709 -1.133528717 -0.000000331 kinetic energy (Ekin) = 0.00707927 Ry temperature = 93.14391186 K Ekin + Etot (const) = -37.92071968 Ry MEAN-FORCE ESTIMATE -0.852554 -0.022070 -0.043344 first order wave-functions extrapolation Check: negative starting charge= -0.006441 first order charge density extrapolation Check: negative starting charge= -0.006416 total cpu time spent up to now is 7.38 secs per-process dynamical memory: 10.6 Mb 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 = 7.73E-09, avg # of iterations = 3.0 total cpu time spent up to now is 7.44 secs total energy = -37.93377607 Ry Harris-Foulkes estimate = -37.93377708 Ry estimated scf accuracy < 0.00000252 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 7.47 secs total energy = -37.93377652 Ry Harris-Foulkes estimate = -37.93377673 Ry estimated scf accuracy < 0.00000071 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 3.23E-09, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.350419E-04 0.138280E-03 88 2.000000 -2.000000 2.000000 -0.350407E-04 0.138281E-03 89 2.000000 2.000000 -2.000000 -0.384942E-04 -0.544790E-04 90 2.000000 2.000000 2.000000 -0.384961E-04 -0.544770E-04 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): -12.6658 -10.1989 -10.0442 -8.3732 -7.2480 -6.4778 -5.6720 -4.9843 -4.8405 -4.6682 -3.0395 ! total energy = -37.93377664 Ry Harris-Foulkes estimate = -37.93377663 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 = -0.00893874 0.01065378 -0.00000001 atom 2 type 1 force = -0.00070706 -0.00363899 -0.00000002 atom 3 type 1 force = -0.00186024 -0.00405043 0.00349079 atom 4 type 1 force = -0.00102582 0.00188750 -0.00368607 atom 5 type 1 force = -0.00186021 -0.00405044 -0.00349078 atom 6 type 1 force = -0.00102586 0.00188751 0.00368607 atom 7 type 2 force = 0.00941540 0.06136581 -0.00000004 atom 8 type 2 force = 0.00309100 0.00719819 0.00000001 atom 9 type 2 force = -0.00372409 -0.06526501 0.00000004 atom 10 type 2 force = 0.00663563 -0.00598791 0.00000001 Total force = 0.092611 Total SCF correction = 0.000110 Entering Dynamics: iteration = 3 time = 0.0022 pico-seconds Constrained forces (Ry/au): atom 1 type 1 force = -0.00893874 0.01065378 -0.00000001 atom 2 type 1 force = -0.00070706 -0.00363899 -0.00000002 atom 3 type 1 force = -0.00186024 -0.00405043 0.00349079 atom 4 type 1 force = -0.00102582 0.00188750 -0.00368607 atom 5 type 1 force = -0.00186021 -0.00405044 -0.00349078 atom 6 type 1 force = -0.00102586 0.00188751 0.00368607 atom 7 type 2 force = 0.00616433 -0.00209151 -0.00000001 atom 8 type 2 force = 0.00339584 0.00067283 0.00000002 atom 9 type 2 force = 0.00289012 -0.00192345 0.00000001 atom 10 type 2 force = 0.00296764 0.00065320 0.00000000 Total force = 0.019578 ATOMIC_POSITIONS (angstrom) H -2.153859933 2.189240545 0.000000020 H 2.108207891 2.360427924 -0.000000895 H -1.823447346 -1.668889033 1.237259001 H 1.823236214 -1.776202448 1.252246512 H -1.823450005 -1.668891187 -1.237256303 H 1.823237722 -1.776204808 -1.252245244 Si -1.068081553 1.150424592 -0.000001065 Si 1.094398201 1.188431774 -0.000001817 Si -1.177620617 -1.072407310 0.000000123 Si 1.197379426 -1.125974047 -0.000000332 kinetic energy (Ekin) = 0.00713403 Ry temperature = 93.86446193 K Ekin + Etot (const) = -37.92664261 Ry MEAN-FORCE ESTIMATE -0.647358 -0.017369 -0.032929 second order wave-functions extrapolation Check: negative starting charge= -0.006416 second order charge density extrapolation Check: negative starting charge= -0.006389 total cpu time spent up to now is 7.53 secs per-process dynamical memory: 10.6 Mb 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 = 4.86E-08, avg # of iterations = 3.0 total cpu time spent up to now is 7.59 secs total energy = -37.93735641 Ry Harris-Foulkes estimate = -37.93736484 Ry estimated scf accuracy < 0.00001633 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 7.42E-08, avg # of iterations = 3.0 total cpu time spent up to now is 7.62 secs total energy = -37.93736023 Ry Harris-Foulkes estimate = -37.93736209 Ry estimated scf accuracy < 0.00000517 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 3.0 total cpu time spent up to now is 7.65 secs total energy = -37.93736107 Ry Harris-Foulkes estimate = -37.93736108 Ry estimated scf accuracy < 0.00000013 Ry iteration # 4 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 5.97E-10, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.341420E-04 0.130182E-03 88 2.000000 -2.000000 2.000000 -0.341407E-04 0.130184E-03 89 2.000000 2.000000 -2.000000 -0.383404E-04 -0.623786E-04 90 2.000000 2.000000 2.000000 -0.383423E-04 -0.623766E-04 total cpu time spent up to now is 7.68 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.6396 -10.1718 -10.0676 -8.3875 -7.2441 -6.4817 -5.6689 -4.9422 -4.8520 -4.6906 -3.0334 ! total energy = -37.93736109 Ry Harris-Foulkes estimate = -37.93736110 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 = -0.01245729 0.01519356 -0.00000001 atom 2 type 1 force = -0.00151711 -0.00589728 -0.00000002 atom 3 type 1 force = -0.00278350 -0.00579606 0.00554575 atom 4 type 1 force = -0.00189397 0.00312953 -0.00510944 atom 5 type 1 force = -0.00278348 -0.00579608 -0.00554574 atom 6 type 1 force = -0.00189402 0.00312955 0.00510944 atom 7 type 2 force = 0.01095397 0.03348982 -0.00000004 atom 8 type 2 force = 0.00438815 0.01576150 0.00000001 atom 9 type 2 force = -0.00366509 -0.03890895 0.00000003 atom 10 type 2 force = 0.01165235 -0.01430558 0.00000001 Total force = 0.063429 Total SCF correction = 0.000103 Entering Dynamics: iteration = 4 time = 0.0029 pico-seconds Constrained forces (Ry/au): atom 1 type 1 force = -0.01245729 0.01519356 -0.00000001 atom 2 type 1 force = -0.00151711 -0.00589728 -0.00000002 atom 3 type 1 force = -0.00278350 -0.00579606 0.00554575 atom 4 type 1 force = -0.00189397 0.00312953 -0.00510944 atom 5 type 1 force = -0.00278348 -0.00579608 -0.00554574 atom 6 type 1 force = -0.00189402 0.00312955 0.00510944 atom 7 type 2 force = 0.00916090 -0.00289606 -0.00000002 atom 8 type 2 force = 0.00505342 0.00081018 0.00000002 atom 9 type 2 force = 0.00452437 -0.00266733 0.00000001 atom 10 type 2 force = 0.00459069 0.00079001 0.00000000 Total force = 0.028532 ATOMIC_POSITIONS (angstrom) H -2.157283374 2.193230710 0.000000013 H 2.108197292 2.359251314 -0.000000904 H -1.824100696 -1.670431321 1.238404452 H 1.822986063 -1.775595978 1.250821994 H -1.824103343 -1.670433480 -1.238401752 H 1.822987550 -1.775598330 -1.250820724 Si -1.064902343 1.169908447 -0.000001078 Si 1.095954307 1.181632612 -0.000001805 Si -1.172624788 -1.093695945 0.000000138 Si 1.192889334 -1.118312028 -0.000000333 kinetic energy (Ekin) = 0.00732554 Ry temperature = 96.38410243 K Ekin + Etot (const) = -37.93003556 Ry MEAN-FORCE ESTIMATE -0.521530 -0.015392 -0.026983 second order wave-functions extrapolation Check: negative starting charge= -0.006389 second order charge density extrapolation Check: negative starting charge= -0.006357 total cpu time spent up to now is 7.72 secs per-process dynamical memory: 10.6 Mb 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 = 4.25E-09, avg # of iterations = 4.0 total cpu time spent up to now is 7.78 secs total energy = -37.93899281 Ry Harris-Foulkes estimate = -37.93899425 Ry estimated scf accuracy < 0.00000287 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.30E-08, avg # of iterations = 3.0 total cpu time spent up to now is 7.81 secs total energy = -37.93899353 Ry Harris-Foulkes estimate = -37.93899390 Ry estimated scf accuracy < 0.00000104 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 4.72E-09, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.341546E-04 0.122604E-03 88 2.000000 -2.000000 2.000000 -0.341534E-04 0.122606E-03 89 2.000000 2.000000 -2.000000 -0.384282E-04 -0.702200E-04 90 2.000000 2.000000 2.000000 -0.384301E-04 -0.702179E-04 total cpu time spent up to now is 7.84 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.6182 -10.1462 -10.0916 -8.3967 -7.2375 -6.4870 -5.6646 -4.9539 -4.8371 -4.6846 -3.0283 ! total energy = -37.93899371 Ry Harris-Foulkes estimate = -37.93899371 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 = -0.01453375 0.01823126 0.00000000 atom 2 type 1 force = -0.00189388 -0.00769806 -0.00000002 atom 3 type 1 force = -0.00339694 -0.00717062 0.00703884 atom 4 type 1 force = -0.00256413 0.00417519 -0.00611235 atom 5 type 1 force = -0.00339692 -0.00717064 -0.00703883 atom 6 type 1 force = -0.00256418 0.00417521 0.00611236 atom 7 type 2 force = 0.01103787 0.01001755 -0.00000003 atom 8 type 2 force = 0.00543776 0.02413601 0.00000001 atom 9 type 2 force = -0.00452190 -0.01619368 0.00000002 atom 10 type 2 force = 0.01639607 -0.02250221 0.00000002 Total force = 0.053351 Total SCF correction = 0.000030 Entering Dynamics: iteration = 5 time = 0.0036 pico-seconds Constrained forces (Ry/au): atom 1 type 1 force = -0.01453375 0.01823126 0.00000000 atom 2 type 1 force = -0.00189388 -0.00769806 -0.00000002 atom 3 type 1 force = -0.00339694 -0.00717062 0.00703884 atom 4 type 1 force = -0.00256413 0.00417519 -0.00611235 atom 5 type 1 force = -0.00339692 -0.00717064 -0.00703883 atom 6 type 1 force = -0.00256418 0.00417521 0.00611236 atom 7 type 2 force = 0.01040652 -0.00324915 -0.00000002 atom 8 type 2 force = 0.00641791 0.00088033 0.00000002 atom 9 type 2 force = 0.00574858 -0.00302729 0.00000001 atom 10 type 2 force = 0.00577678 0.00085377 0.00000000 Total force = 0.034516 ATOMIC_POSITIONS (angstrom) H -2.162605406 2.199602483 0.000000006 H 2.107939289 2.357069082 -0.000000916 H -1.825197800 -1.672910331 1.240469408 H 1.822400950 -1.774444090 1.248599000 H -1.825200432 -1.672912496 -1.240466705 H 1.822402411 -1.774446431 -1.248597727 Si -1.060363669 1.188968399 -0.000001094 Si 1.098348890 1.174946434 -0.000001791 Si -1.166699820 -1.115382443 0.000000154 Si 1.188975587 -1.110534605 -0.000000334 kinetic energy (Ekin) = 0.00778673 Ry temperature = 102.45222587 K Ekin + Etot (const) = -37.93120698 Ry MEAN-FORCE ESTIMATE -0.435715 -0.014766 -0.023289 calculation of the mean force second order wave-functions extrapolation charge density from previous step total cpu time spent up to now is 7.86 secs per-process dynamical memory: 10.6 Mb 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 total cpu time spent up to now is 7.90 secs total energy = -37.93607848 Ry Harris-Foulkes estimate = -37.94303124 Ry estimated scf accuracy < 0.01325217 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 6.02E-05, avg # of iterations = 3.0 total cpu time spent up to now is 7.94 secs total energy = -37.93856522 Ry Harris-Foulkes estimate = -37.93961896 Ry estimated scf accuracy < 0.00262501 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.19E-05, avg # of iterations = 3.0 total cpu time spent up to now is 7.97 secs total energy = -37.93903573 Ry Harris-Foulkes estimate = -37.93909623 Ry estimated scf accuracy < 0.00016967 Ry iteration # 4 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 7.71E-07, avg # of iterations = 3.0 total cpu time spent up to now is 8.00 secs total energy = -37.93906419 Ry Harris-Foulkes estimate = -37.93906432 Ry estimated scf accuracy < 0.00001147 Ry iteration # 5 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 5.21E-08, avg # of iterations = 2.0 total cpu time spent up to now is 8.03 secs total energy = -37.93906582 Ry Harris-Foulkes estimate = -37.93906560 Ry estimated scf accuracy < 0.00000229 Ry iteration # 6 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 1.0 total cpu time spent up to now is 8.06 secs total energy = -37.93906592 Ry Harris-Foulkes estimate = -37.93906593 Ry estimated scf accuracy < 0.00000020 Ry iteration # 7 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 9.05E-10, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.352935E-04 0.115542E-03 88 2.000000 -2.000000 2.000000 -0.352923E-04 0.115544E-03 89 2.000000 2.000000 -2.000000 -0.387890E-04 -0.779726E-04 90 2.000000 2.000000 2.000000 -0.387909E-04 -0.779705E-04 total cpu time spent up to now is 8.09 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.6015 -10.1244 -10.1119 -8.4010 -7.2291 -6.4924 -5.6599 -4.9862 -4.8467 -4.6329 -3.0244 ! total energy = -37.93906592 Ry Harris-Foulkes estimate = -37.93906596 Ry estimated scf accuracy < 0.00000005 Ry convergence has been achieved in 7 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.01471961 0.01943086 0.00000000 atom 2 type 1 force = -0.00175806 -0.00895654 -0.00000002 atom 3 type 1 force = -0.00359439 -0.00809193 0.00778685 atom 4 type 1 force = -0.00298056 0.00497506 -0.00663084 atom 5 type 1 force = -0.00359438 -0.00809195 -0.00778684 atom 6 type 1 force = -0.00298060 0.00497509 0.00663084 atom 7 type 2 force = 0.00917360 -0.00899826 -0.00000002 atom 8 type 2 force = 0.00618945 0.03221641 0.00000000 atom 9 type 2 force = -0.00649628 0.00301135 0.00000001 atom 10 type 2 force = 0.02076084 -0.03047009 0.00000002 Total force = 0.061342 Total SCF correction = 0.000141 Constrained forces (Ry/au): atom 1 type 1 force = -0.01471961 0.01943086 0.00000000 atom 2 type 1 force = -0.00175806 -0.00895654 -0.00000002 atom 3 type 1 force = -0.00359439 -0.00809193 0.00778685 atom 4 type 1 force = -0.00298056 0.00497506 -0.00663084 atom 5 type 1 force = -0.00359438 -0.00809195 -0.00778684 atom 6 type 1 force = -0.00298060 0.00497509 0.00663084 atom 7 type 2 force = 0.00944806 -0.00305077 -0.00000002 atom 8 type 2 force = 0.00743201 0.00088069 0.00000002 atom 9 type 2 force = 0.00637763 -0.00290908 0.00000001 atom 10 type 2 force = 0.00636991 0.00083857 0.00000000 Total force = 0.036821 Damped Dynamics Calculation Entering Dynamics: iteration = 1 ATOMIC_POSITIONS (angstrom) H -2.164528276 2.202140798 0.000000006 H 2.107709629 2.355899060 -0.000000919 H -1.825667346 -1.673967405 1.241486629 H 1.822011591 -1.773794181 1.247732793 H -1.825669977 -1.673969573 -1.241483925 H 1.822013046 -1.773796520 -1.247731520 Si -1.059129440 1.188569867 -0.000001097 Si 1.099319757 1.175061481 -0.000001788 Si -1.165866690 -1.115762465 0.000000155 Si 1.189807709 -1.110425060 -0.000000333 MEAN-FORCE ESTIMATE 0.001488 -0.007840 -0.003287 Check: negative starting charge= -0.006323 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.006317 negative rho (up, down): 0.410E-06 0.000E+00 total cpu time spent up to now is 8.12 secs per-process dynamical memory: 10.6 Mb 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 = 1.38E-08, avg # of iterations = 4.0 negative rho (up, down): 0.187E-07 0.000E+00 total cpu time spent up to now is 8.17 secs total energy = -37.93938281 Ry Harris-Foulkes estimate = -37.93938364 Ry estimated scf accuracy < 0.00000451 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.05E-08, avg # of iterations = 3.0 total cpu time spent up to now is 8.20 secs total energy = -37.93938332 Ry Harris-Foulkes estimate = -37.93938344 Ry estimated scf accuracy < 0.00000127 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 5.79E-09, avg # of iterations = 3.0 total cpu time spent up to now is 8.23 secs total energy = -37.93938355 Ry Harris-Foulkes estimate = -37.93938347 Ry estimated scf accuracy < 0.00000032 Ry iteration # 4 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.46E-09, avg # of iterations = 2.0 87 2.000000 -2.000000 -2.000000 -0.362868E-04 0.115969E-03 88 2.000000 -2.000000 2.000000 -0.362856E-04 0.115970E-03 89 2.000000 2.000000 -2.000000 -0.389955E-04 -0.780207E-04 90 2.000000 2.000000 2.000000 -0.389974E-04 -0.780186E-04 total cpu time spent up to now is 8.26 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.6014 -10.1229 -10.1102 -8.3968 -7.2284 -6.4911 -5.6605 -4.9853 -4.8484 -4.6323 -3.0248 ! total energy = -37.93938360 Ry Harris-Foulkes estimate = -37.93938359 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 = -0.01279785 0.01764659 0.00000000 atom 2 type 1 force = -0.00121859 -0.00833520 -0.00000002 atom 3 type 1 force = -0.00316778 -0.00771124 0.00702650 atom 4 type 1 force = -0.00267344 0.00467568 -0.00608031 atom 5 type 1 force = -0.00316776 -0.00771126 -0.00702649 atom 6 type 1 force = -0.00267348 0.00467570 0.00608031 atom 7 type 2 force = 0.00705875 -0.00725364 -0.00000002 atom 8 type 2 force = 0.00581101 0.03160252 0.00000000 atom 9 type 2 force = -0.00734230 0.00235655 0.00000001 atom 10 type 2 force = 0.02017143 -0.02994570 0.00000002 Total force = 0.058428 Total SCF correction = 0.000102 Constrained forces (Ry/au): atom 1 type 1 force = -0.01279785 0.01764659 0.00000000 atom 2 type 1 force = -0.00121859 -0.00833520 -0.00000002 atom 3 type 1 force = -0.00316778 -0.00771124 0.00702650 atom 4 type 1 force = -0.00267344 0.00467568 -0.00608031 atom 5 type 1 force = -0.00316776 -0.00771126 -0.00702649 atom 6 type 1 force = -0.00267348 0.00467570 0.00608031 atom 7 type 2 force = 0.00728032 -0.00247016 -0.00000002 atom 8 type 2 force = 0.00702898 0.00083987 0.00000002 atom 9 type 2 force = 0.00569840 -0.00239688 0.00000001 atom 10 type 2 force = 0.00569119 0.00078690 0.00000001 Total force = 0.033110 Entering Dynamics: iteration = 2 = 0.98355255 ATOMIC_POSITIONS (angstrom) H -2.170173042 2.210952030 0.000000001 H 2.107595449 2.351474208 -0.000000931 H -1.827122829 -1.678291550 1.244935835 H 1.820720406 -1.771253661 1.244620480 H -1.827125448 -1.678293727 -1.244933124 H 1.820721836 -1.771255989 -1.244619209 Si -1.057194194 1.187729344 -0.000001105 Si 1.103194795 1.175533208 -0.000001777 Si -1.163143747 -1.116638839 0.000000160 Si 1.192526777 -1.109999023 -0.000000329 MEAN-FORCE ESTIMATE 0.001790 -0.010358 -0.004402 first order wave-functions extrapolation Check: negative starting charge= -0.006317 first order charge density extrapolation Check: negative starting charge= -0.006295 negative rho (up, down): 0.128E-04 0.000E+00 total cpu time spent up to now is 8.29 secs per-process dynamical memory: 10.6 Mb 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): 0.223E-05 0.000E+00 total cpu time spent up to now is 8.33 secs total energy = -37.94022722 Ry Harris-Foulkes estimate = -37.94023171 Ry estimated scf accuracy < 0.00002508 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.14E-07, avg # of iterations = 2.0 negative rho (up, down): 0.139E-06 0.000E+00 total cpu time spent up to now is 8.36 secs total energy = -37.94023100 Ry Harris-Foulkes estimate = -37.94022979 Ry estimated scf accuracy < 0.00000377 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.71E-08, avg # of iterations = 1.0 total cpu time spent up to now is 8.39 secs total energy = -37.94023167 Ry Harris-Foulkes estimate = -37.94023118 Ry estimated scf accuracy < 0.00000071 Ry iteration # 4 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 3.22E-09, avg # of iterations = 2.0 87 2.000000 -2.000000 -2.000000 -0.390710E-04 0.116761E-03 88 2.000000 -2.000000 2.000000 -0.390698E-04 0.116763E-03 89 2.000000 2.000000 -2.000000 -0.392845E-04 -0.781228E-04 90 2.000000 2.000000 2.000000 -0.392864E-04 -0.781207E-04 total cpu time spent up to now is 8.41 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.5984 -10.1182 -10.1055 -8.3882 -7.2269 -6.4865 -5.6615 -4.9825 -4.8522 -4.6324 -3.0225 ! total energy = -37.94023173 Ry Harris-Foulkes estimate = -37.94023172 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 = -0.00766669 0.01278066 -0.00000001 atom 2 type 1 force = 0.00076121 -0.00606183 -0.00000002 atom 3 type 1 force = -0.00167018 -0.00639375 0.00441099 atom 4 type 1 force = -0.00160614 0.00360757 -0.00413231 atom 5 type 1 force = -0.00167015 -0.00639376 -0.00441098 atom 6 type 1 force = -0.00160618 0.00360758 0.00413231 atom 7 type 2 force = 0.00303802 -0.00246649 -0.00000001 atom 8 type 2 force = 0.00267448 0.02929927 0.00000000 atom 9 type 2 force = -0.01033464 -0.00005233 0.00000001 atom 10 type 2 force = 0.01808027 -0.02792693 0.00000002 Total force = 0.050454 Total SCF correction = 0.000092 Constrained forces (Ry/au): atom 1 type 1 force = -0.00766669 0.01278066 -0.00000001 atom 2 type 1 force = 0.00076121 -0.00606183 -0.00000002 atom 3 type 1 force = -0.00167018 -0.00639375 0.00441099 atom 4 type 1 force = -0.00160614 0.00360757 -0.00413231 atom 5 type 1 force = -0.00167015 -0.00639376 -0.00441098 atom 6 type 1 force = -0.00160618 0.00360758 0.00413231 atom 7 type 2 force = 0.00309461 -0.00123569 -0.00000001 atom 8 type 2 force = 0.00379321 0.00067688 0.00000002 atom 9 type 2 force = 0.00328784 -0.00124457 0.00000001 atom 10 type 2 force = 0.00328248 0.00065691 0.00000001 Total force = 0.022373 Entering Dynamics: iteration = 3 = 0.98828747 ATOMIC_POSITIONS (angstrom) H -2.177820241 2.225382605 -0.000000014 H 2.109116038 2.344266291 -0.000000954 H -1.828842614 -1.686155092 1.249843726 H 1.818962803 -1.766898553 1.239845319 H -1.828845202 -1.686157282 -1.249841004 H 1.818964185 -1.766900860 -1.239844050 Si -1.056022225 1.186869779 -0.000001118 Si 1.108001376 1.176368574 -0.000001756 Si -1.159589608 -1.117607187 0.000000171 Si 1.196075490 -1.109212274 -0.000000318 MEAN-FORCE ESTIMATE 0.001497 -0.011349 -0.005011 second order wave-functions extrapolation Check: negative starting charge= -0.006295 second order charge density extrapolation Check: negative starting charge= -0.006247 negative rho (up, down): 0.132E-07 0.000E+00 total cpu time spent up to now is 8.45 secs per-process dynamical memory: 10.6 Mb 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 = 4.14E-09, avg # of iterations = 3.0 total cpu time spent up to now is 8.50 secs total energy = -37.94096948 Ry Harris-Foulkes estimate = -37.94096962 Ry estimated scf accuracy < 0.00000110 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 4.99E-09, avg # of iterations = 2.0 total cpu time spent up to now is 8.53 secs total energy = -37.94096962 Ry Harris-Foulkes estimate = -37.94096958 Ry estimated scf accuracy < 0.00000021 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 9.64E-10, avg # of iterations = 2.0 87 2.000000 -2.000000 -2.000000 -0.430374E-04 0.117476E-03 88 2.000000 -2.000000 2.000000 -0.430362E-04 0.117477E-03 89 2.000000 2.000000 -2.000000 -0.397636E-04 -0.789899E-04 90 2.000000 2.000000 2.000000 -0.397656E-04 -0.789878E-04 total cpu time spent up to now is 8.56 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.5940 -10.1134 -10.0983 -8.3763 -7.2239 -6.4805 -5.6600 -4.9776 -4.8561 -4.6364 -3.0188 ! total energy = -37.94096968 Ry Harris-Foulkes estimate = -37.94096965 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 = -0.00105656 0.00631447 -0.00000002 atom 2 type 1 force = 0.00330720 -0.00293250 -0.00000002 atom 3 type 1 force = 0.00048020 -0.00437980 0.00065555 atom 4 type 1 force = -0.00003099 0.00195359 -0.00112773 atom 5 type 1 force = 0.00048023 -0.00437980 -0.00065554 atom 6 type 1 force = -0.00003102 0.00195360 0.00112773 atom 7 type 2 force = -0.00145535 0.00394047 -0.00000001 atom 8 type 2 force = -0.00197398 0.02602053 0.00000000 atom 9 type 2 force = -0.01468357 -0.00376117 0.00000001 atom 10 type 2 force = 0.01496384 -0.02472940 0.00000002 Total force = 0.043292 Total SCF correction = 0.000070 Constrained forces (Ry/au): atom 1 type 1 force = -0.00105656 0.00631447 -0.00000002 atom 2 type 1 force = 0.00330720 -0.00293250 -0.00000002 atom 3 type 1 force = 0.00048020 -0.00437980 0.00065555 atom 4 type 1 force = -0.00003099 0.00195359 -0.00112773 atom 5 type 1 force = 0.00048023 -0.00437980 -0.00065554 atom 6 type 1 force = -0.00003102 0.00195360 0.00112773 atom 7 type 2 force = -0.00162590 0.00014566 0.00000000 atom 8 type 2 force = -0.00099464 0.00060612 0.00000001 atom 9 type 2 force = -0.00026328 0.00008442 0.00000001 atom 10 type 2 force = -0.00026524 0.00063423 0.00000001 Total force = 0.010722 Entering Dynamics: iteration = 4 = 0.96368738 ATOMIC_POSITIONS (angstrom) H -2.184350951 2.243146502 -0.000000044 H 2.114238821 2.335602104 -0.000000989 H -1.829451213 -1.697042986 1.254075010 H 1.817699772 -1.761450403 1.235126072 H -1.829453742 -1.697045190 -1.254072273 H 1.817701081 -1.761452686 -1.235124807 Si -1.057460960 1.186502777 -0.000001130 Si 1.110285316 1.177707403 -0.000001726 Si -1.157432930 -1.118132904 0.000000189 Si 1.198224809 -1.107878615 -0.000000299 MEAN-FORCE ESTIMATE 0.000818 -0.011622 -0.005434 second order wave-functions extrapolation Check: negative starting charge= -0.006247 second order charge density extrapolation Check: negative starting charge= -0.006190 total cpu time spent up to now is 8.60 secs per-process dynamical memory: 10.6 Mb 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 = 5.75E-09, avg # of iterations = 4.0 total cpu time spent up to now is 8.66 secs total energy = -37.94124209 Ry Harris-Foulkes estimate = -37.94124314 Ry estimated scf accuracy < 0.00000253 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.15E-08, avg # of iterations = 3.0 total cpu time spent up to now is 8.69 secs total energy = -37.94124262 Ry Harris-Foulkes estimate = -37.94124290 Ry estimated scf accuracy < 0.00000084 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 3.84E-09, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.470692E-04 0.117500E-03 88 2.000000 -2.000000 2.000000 -0.470680E-04 0.117502E-03 89 2.000000 2.000000 -2.000000 -0.407131E-04 -0.815815E-04 90 2.000000 2.000000 2.000000 -0.407150E-04 -0.815794E-04 total cpu time spent up to now is 8.71 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.5898 -10.1111 -10.0895 -8.3634 -7.2194 -6.4750 -5.6544 -4.9694 -4.8585 -4.6469 -3.0163 ! total energy = -37.94124277 Ry Harris-Foulkes estimate = -37.94124275 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 = 0.00465653 0.00034146 -0.00000002 atom 2 type 1 force = 0.00488985 -0.00051287 -0.00000001 atom 3 type 1 force = 0.00239462 -0.00231909 -0.00277282 atom 4 type 1 force = 0.00136142 0.00037182 0.00177696 atom 5 type 1 force = 0.00239465 -0.00231909 0.00277282 atom 6 type 1 force = 0.00136140 0.00037182 -0.00177696 atom 7 type 2 force = -0.00499254 0.00994183 0.00000000 atom 8 type 2 force = -0.00559430 0.02331039 -0.00000001 atom 9 type 2 force = -0.01858811 -0.00763757 0.00000002 atom 10 type 2 force = 0.01211648 -0.02154869 0.00000002 Total force = 0.042513 Total SCF correction = 0.000073 Constrained forces (Ry/au): atom 1 type 1 force = 0.00465653 0.00034146 -0.00000002 atom 2 type 1 force = 0.00488985 -0.00051287 -0.00000001 atom 3 type 1 force = 0.00239462 -0.00231909 -0.00277282 atom 4 type 1 force = 0.00136142 0.00037182 0.00177696 atom 5 type 1 force = 0.00239465 -0.00231909 0.00277282 atom 6 type 1 force = 0.00136140 0.00037182 -0.00177696 atom 7 type 2 force = -0.00537065 0.00122520 0.00000000 atom 8 type 2 force = -0.00472915 0.00082473 0.00000001 atom 9 type 2 force = -0.00347992 0.00114318 0.00000001 atom 10 type 2 force = -0.00347875 0.00087284 0.00000001 Total force = 0.013174 Entering Dynamics: iteration = 5 = 0.65918726 ATOMIC_POSITIONS (angstrom) H -2.181814709 2.252288595 -0.000000086 H 2.122787355 2.330719758 -0.000001024 H -1.826796029 -1.705247426 1.252731425 H 1.818759401 -1.758318005 1.235001420 H -1.826798482 -1.705249632 -1.252728677 H 1.818760643 -1.758320274 -1.235000159 Si -1.064785818 1.187830255 -0.000001130 Si 1.105566145 1.179380483 -0.000001701 Si -1.160666989 -1.116979277 0.000000210 Si 1.194988485 -1.106148476 -0.000000277 MEAN-FORCE ESTIMATE -0.000046 -0.011561 -0.005756 second order wave-functions extrapolation Check: negative starting charge= -0.006190 second order charge density extrapolation Check: negative starting charge= -0.006163 negative rho (up, down): 0.108E-05 0.000E+00 total cpu time spent up to now is 8.75 secs per-process dynamical memory: 10.6 Mb 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 = 4.93E-09, avg # of iterations = 3.0 negative rho (up, down): 0.559E-07 0.000E+00 total cpu time spent up to now is 8.81 secs total energy = -37.94159891 Ry Harris-Foulkes estimate = -37.94159823 Ry estimated scf accuracy < 0.00000177 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 8.02E-09, avg # of iterations = 3.0 total cpu time spent up to now is 8.84 secs total energy = -37.94159951 Ry Harris-Foulkes estimate = -37.94159930 Ry estimated scf accuracy < 0.00000058 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.65E-09, avg # of iterations = 3.0 total cpu time spent up to now is 8.87 secs total energy = -37.94159994 Ry Harris-Foulkes estimate = -37.94159958 Ry estimated scf accuracy < 0.00000011 Ry iteration # 4 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 4.99E-10, avg # of iterations = 1.0 87 2.000000 -2.000000 -2.000000 -0.470736E-04 0.115763E-03 88 2.000000 -2.000000 2.000000 -0.470724E-04 0.115765E-03 89 2.000000 2.000000 -2.000000 -0.415268E-04 -0.853896E-04 90 2.000000 2.000000 2.000000 -0.415287E-04 -0.853875E-04 total cpu time spent up to now is 8.89 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.5867 -10.1104 -10.0863 -8.3643 -7.2198 -6.4691 -5.6476 -4.9609 -4.8573 -4.6633 -3.0159 ! total energy = -37.94159997 Ry Harris-Foulkes estimate = -37.94159996 Ry estimated scf accuracy < 5.2E-09 Ry convergence has been achieved in 4 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00368233 0.00046366 -0.00000002 atom 2 type 1 force = 0.00304716 -0.00155486 -0.00000001 atom 3 type 1 force = 0.00216598 -0.00184549 -0.00261983 atom 4 type 1 force = 0.00090232 0.00053893 0.00145277 atom 5 type 1 force = 0.00216601 -0.00184549 0.00261984 atom 6 type 1 force = 0.00090230 0.00053893 -0.00145277 atom 7 type 2 force = -0.00240786 0.01001670 0.00000000 atom 8 type 2 force = -0.00510814 0.02390030 0.00000000 atom 9 type 2 force = -0.01818660 -0.00857293 0.00000002 atom 10 type 2 force = 0.01283650 -0.02163976 0.00000002 Total force = 0.042457 Total SCF correction = 0.000044 Constrained forces (Ry/au): atom 1 type 1 force = 0.00368233 0.00046366 -0.00000002 atom 2 type 1 force = 0.00304716 -0.00155486 -0.00000001 atom 3 type 1 force = 0.00216598 -0.00184549 -0.00261983 atom 4 type 1 force = 0.00090232 0.00053893 0.00145277 atom 5 type 1 force = 0.00216601 -0.00184549 0.00261984 atom 6 type 1 force = 0.00090230 0.00053893 -0.00145277 atom 7 type 2 force = -0.00279322 0.00075327 0.00000000 atom 8 type 2 force = -0.00421493 0.00107094 0.00000001 atom 9 type 2 force = -0.00292814 0.00075888 0.00000001 atom 10 type 2 force = -0.00292981 0.00112122 0.00000001 Total force = 0.010397 Entering Dynamics: iteration = 6 = 0.99759802 ATOMIC_POSITIONS (angstrom) H -2.177000880 2.270783948 -0.000000172 H 2.138613994 2.319590415 -0.000001095 H -1.821291373 -1.721539523 1.249683929 H 1.820590982 -1.751777800 1.234710125 H -1.821293668 -1.721541731 -1.249681161 H 1.820592084 -1.751780038 -1.234708868 Si -1.077384593 1.190151309 -0.000001131 Si 1.095829637 1.183186565 -0.000001647 Si -1.167151024 -1.114904441 0.000000256 Si 1.188494843 -1.102212703 -0.000000236 MEAN-FORCE ESTIMATE -0.000701 -0.011541 -0.005996 second order wave-functions extrapolation Check: negative starting charge= -0.006163 second order charge density extrapolation Check: negative starting charge= -0.006118 negative rho (up, down): 0.844E-06 0.000E+00 total cpu time spent up to now is 8.92 secs per-process dynamical memory: 10.6 Mb 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 = 5.82E-09, avg # of iterations = 3.0 negative rho (up, down): 0.595E-07 0.000E+00 total cpu time spent up to now is 8.98 secs total energy = -37.94207031 Ry Harris-Foulkes estimate = -37.94206995 Ry estimated scf accuracy < 0.00000183 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 8.30E-09, avg # of iterations = 2.0 total cpu time spent up to now is 9.01 secs total energy = -37.94207082 Ry Harris-Foulkes estimate = -37.94207047 Ry estimated scf accuracy < 0.00000031 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.40E-09, avg # of iterations = 1.0 87 2.000000 -2.000000 -2.000000 -0.470719E-04 0.112477E-03 88 2.000000 -2.000000 2.000000 -0.470707E-04 0.112479E-03 89 2.000000 2.000000 -2.000000 -0.427553E-04 -0.930290E-04 90 2.000000 2.000000 2.000000 -0.427571E-04 -0.930268E-04 total cpu time spent up to now is 9.03 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.5834 -10.1067 -10.0835 -8.3635 -7.2209 -6.4574 -5.6333 -4.9451 -4.8614 -4.6872 -3.0182 ! total energy = -37.94207096 Ry Harris-Foulkes estimate = -37.94207084 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 = 0.00257912 -0.00000774 -0.00000002 atom 2 type 1 force = -0.00008962 -0.00286592 -0.00000001 atom 3 type 1 force = 0.00161880 -0.00092292 -0.00213176 atom 4 type 1 force = 0.00001765 0.00088625 0.00081110 atom 5 type 1 force = 0.00161883 -0.00092292 0.00213176 atom 6 type 1 force = 0.00001762 0.00088625 -0.00081110 atom 7 type 2 force = 0.00041865 0.01092255 0.00000000 atom 8 type 2 force = -0.00328708 0.02429767 0.00000000 atom 9 type 2 force = -0.01716558 -0.01038089 0.00000002 atom 10 type 2 force = 0.01427162 -0.02189233 0.00000002 Total force = 0.042893 Total SCF correction = 0.000060 Constrained forces (Ry/au): atom 1 type 1 force = 0.00257912 -0.00000774 -0.00000002 atom 2 type 1 force = -0.00008962 -0.00286592 -0.00000001 atom 3 type 1 force = 0.00161880 -0.00092292 -0.00213176 atom 4 type 1 force = 0.00001765 0.00088625 0.00081110 atom 5 type 1 force = 0.00161883 -0.00092292 0.00213176 atom 6 type 1 force = 0.00001762 0.00088625 -0.00081110 atom 7 type 2 force = 0.00000412 0.00027804 0.00000000 atom 8 type 2 force = -0.00234849 0.00114923 0.00000001 atom 9 type 2 force = -0.00170677 0.00034467 0.00000001 atom 10 type 2 force = -0.00171125 0.00117506 0.00000000 Total force = 0.006932 Entering Dynamics: iteration = 7 = 0.99690605 ATOMIC_POSITIONS (angstrom) H -2.169845804 2.293867772 -0.000000291 H 2.156899750 2.303054617 -0.000001195 H -1.813617064 -1.742218903 1.244767560 H 1.822439911 -1.742763087 1.234503199 H -1.813619139 -1.742221109 -1.244764763 H 1.822440822 -1.742765283 -1.234501947 Si -1.091927198 1.193019668 -0.000001131 Si 1.083101855 1.188735551 -0.000001571 Si -1.175750213 -1.112259862 0.000000320 Si 1.179877081 -1.096493362 -0.000000181 MEAN-FORCE ESTIMATE -0.001280 -0.011546 -0.006187 second order wave-functions extrapolation Check: negative starting charge= -0.006118 second order charge density extrapolation Check: negative starting charge= -0.006083 negative rho (up, down): 0.369E-06 0.000E+00 total cpu time spent up to now is 9.07 secs per-process dynamical memory: 10.6 Mb 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 = 5.39E-09, avg # of iterations = 3.0 negative rho (up, down): 0.117E-07 0.000E+00 total cpu time spent up to now is 9.13 secs total energy = -37.94229461 Ry Harris-Foulkes estimate = -37.94229452 Ry estimated scf accuracy < 0.00000162 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 7.36E-09, avg # of iterations = 3.0 total cpu time spent up to now is 9.16 secs total energy = -37.94229497 Ry Harris-Foulkes estimate = -37.94229490 Ry estimated scf accuracy < 0.00000044 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.99E-09, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.461814E-04 0.107924E-03 88 2.000000 -2.000000 2.000000 -0.461803E-04 0.107926E-03 89 2.000000 2.000000 -2.000000 -0.431538E-04 -0.102638E-03 90 2.000000 2.000000 2.000000 -0.431555E-04 -0.102635E-03 total cpu time spent up to now is 9.19 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.5818 -10.1021 -10.0842 -8.3638 -7.2248 -6.4432 -5.6149 -4.9284 -4.8826 -4.6972 -3.0243 ! total energy = -37.94229518 Ry Harris-Foulkes estimate = -37.94229503 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 = 0.00133419 -0.00068374 -0.00000002 atom 2 type 1 force = -0.00324191 -0.00344764 -0.00000001 atom 3 type 1 force = 0.00072674 0.00012117 -0.00110858 atom 4 type 1 force = -0.00112052 0.00134632 -0.00006373 atom 5 type 1 force = 0.00072677 0.00012117 0.00110859 atom 6 type 1 force = -0.00112055 0.00134633 0.00006373 atom 7 type 2 force = 0.00261244 0.01227763 -0.00000001 atom 8 type 2 force = -0.00067436 0.02361783 0.00000000 atom 9 type 2 force = -0.01537027 -0.01242749 0.00000002 atom 10 type 2 force = 0.01612748 -0.02227158 0.00000002 Total force = 0.043554 Total SCF correction = 0.000135 Constrained forces (Ry/au): atom 1 type 1 force = 0.00133419 -0.00068374 -0.00000002 atom 2 type 1 force = -0.00324191 -0.00344764 -0.00000001 atom 3 type 1 force = 0.00072674 0.00012117 -0.00110858 atom 4 type 1 force = -0.00112052 0.00134632 -0.00006373 atom 5 type 1 force = 0.00072677 0.00012117 0.00110859 atom 6 type 1 force = -0.00112055 0.00134633 0.00006373 atom 7 type 2 force = 0.00216376 -0.00006179 0.00000000 atom 8 type 2 force = 0.00029927 0.00062671 0.00000001 atom 9 type 2 force = 0.00011815 0.00001259 0.00000001 atom 10 type 2 force = 0.00011410 0.00061887 0.00000001 Total force = 0.006317 Entering Dynamics: iteration = 8 = 0.31734519 ATOMIC_POSITIONS (angstrom) H -2.164198677 2.293188848 -0.000000350 H 2.150312404 2.292395203 -0.000001244 H -1.810413735 -1.743665869 1.240506977 H 1.819831019 -1.738411104 1.234892080 H -1.810415707 -1.743668058 -1.240504162 H 1.819831854 -1.738413282 -1.234890832 Si -1.088388089 1.193395432 -0.000001125 Si 1.081787129 1.191033261 -0.000001534 Si -1.176980576 -1.111705784 0.000000351 Si 1.178634381 -1.094192645 -0.000000159 MEAN-FORCE ESTIMATE -0.001823 -0.011542 -0.006335 second order wave-functions extrapolation Check: negative starting charge= -0.006083 second order charge density extrapolation Check: negative starting charge= -0.006072 negative rho (up, down): 0.208E-03 0.000E+00 total cpu time spent up to now is 9.22 secs per-process dynamical memory: 10.6 Mb 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): 0.599E-04 0.000E+00 total cpu time spent up to now is 9.26 secs total energy = -37.94235585 Ry Harris-Foulkes estimate = -37.94233218 Ry estimated scf accuracy < 0.00002252 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.02E-07, avg # of iterations = 2.0 negative rho (up, down): 0.533E-05 0.000E+00 total cpu time spent up to now is 9.29 secs total energy = -37.94237322 Ry Harris-Foulkes estimate = -37.94235807 Ry estimated scf accuracy < 0.00000517 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 3.0 negative rho (up, down): 0.206E-07 0.000E+00 total cpu time spent up to now is 9.32 secs total energy = -37.94237688 Ry Harris-Foulkes estimate = -37.94237362 Ry estimated scf accuracy < 0.00000111 Ry iteration # 4 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 5.06E-09, avg # of iterations = 3.0 total cpu time spent up to now is 9.35 secs total energy = -37.94237722 Ry Harris-Foulkes estimate = -37.94237729 Ry estimated scf accuracy < 0.00000107 Ry iteration # 5 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 4.84E-09, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.412049E-04 0.106755E-03 88 2.000000 -2.000000 2.000000 -0.412038E-04 0.106757E-03 89 2.000000 2.000000 -2.000000 -0.372218E-04 -0.103099E-03 90 2.000000 2.000000 2.000000 -0.372235E-04 -0.103097E-03 total cpu time spent up to now is 9.38 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.5885 -10.1141 -10.0929 -8.3846 -7.2372 -6.4493 -5.6205 -4.9186 -4.8975 -4.6905 -3.0310 ! total energy = -37.94237740 Ry Harris-Foulkes estimate = -37.94237737 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 = 0.00050779 0.00014146 -0.00000002 atom 2 type 1 force = 0.00104571 0.00138345 -0.00000001 atom 3 type 1 force = -0.00030218 -0.00053479 0.00088381 atom 4 type 1 force = -0.00075325 0.00096537 0.00026829 atom 5 type 1 force = -0.00030216 -0.00053479 -0.00088380 atom 6 type 1 force = -0.00075327 0.00096538 -0.00026829 atom 7 type 2 force = 0.00046629 0.01168136 -0.00000001 atom 8 type 2 force = -0.00229852 0.01854315 -0.00000001 atom 9 type 2 force = -0.01313704 -0.01096816 0.00000002 atom 10 type 2 force = 0.01552662 -0.02164244 0.00000002 Total force = 0.038690 Total SCF correction = 0.000076 Constrained forces (Ry/au): atom 1 type 1 force = 0.00050779 0.00014146 -0.00000002 atom 2 type 1 force = 0.00104571 0.00138345 -0.00000001 atom 3 type 1 force = -0.00030218 -0.00053479 0.00088381 atom 4 type 1 force = -0.00075325 0.00096537 0.00026829 atom 5 type 1 force = -0.00030216 -0.00053479 -0.00088380 atom 6 type 1 force = -0.00075327 0.00096538 -0.00026829 atom 7 type 2 force = 0.00003370 0.00042556 0.00000000 atom 8 type 2 force = -0.00144265 -0.00165205 0.00000001 atom 9 type 2 force = 0.00097595 0.00038935 0.00000001 atom 10 type 2 force = 0.00099036 -0.00154894 0.00000001 Total force = 0.004269 Damped Dynamics: convergence achieved in 9 steps End of damped dynamics calculation Final energy = -37.9423773983 Ry new unit-cell volume = 2744.00000 a.u.^3 ( 406.61884 Ang^3 ) 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 -2.164198677 2.293188848 -0.000000350 H 2.150312404 2.292395203 -0.000001244 H -1.810413735 -1.743665869 1.240506977 H 1.819831019 -1.738411104 1.234892080 H -1.810415707 -1.743668058 -1.240504162 H 1.819831854 -1.738413282 -1.234890832 Si -1.088388089 1.193395432 -0.000001125 Si 1.081787129 1.191033261 -0.000001534 Si -1.176980576 -1.111705784 0.000000351 Si 1.178634381 -1.094192645 -0.000000159 MEAN-FORCE ESTIMATE -0.002204 -0.011398 -0.006385 adiabatic switch of the system to the new coarse-grained positions second order wave-functions extrapolation charge density from previous step total cpu time spent up to now is 9.40 secs per-process dynamical memory: 10.6 Mb 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 = 4.30E-10, avg # of iterations = 4.0 87 2.000000 -2.000000 -2.000000 -0.411963E-04 0.106776E-03 88 2.000000 -2.000000 2.000000 -0.411952E-04 0.106778E-03 89 2.000000 2.000000 -2.000000 -0.371992E-04 -0.103121E-03 90 2.000000 2.000000 2.000000 -0.372009E-04 -0.103119E-03 total cpu time spent up to now is 9.47 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.5886 -10.1144 -10.0932 -8.3850 -7.2375 -6.4497 -5.6209 -4.9189 -4.8977 -4.6907 -3.0310 ! total energy = -37.94237739 Ry Harris-Foulkes estimate = -37.94237741 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 = 0.00050861 0.00013838 -0.00000002 atom 2 type 1 force = 0.00103731 0.00136877 -0.00000001 atom 3 type 1 force = -0.00030379 -0.00053409 0.00088128 atom 4 type 1 force = -0.00075488 0.00097313 0.00025846 atom 5 type 1 force = -0.00030377 -0.00053409 -0.00088127 atom 6 type 1 force = -0.00075490 0.00097313 -0.00025846 atom 7 type 2 force = 0.00046863 0.01169569 -0.00000001 atom 8 type 2 force = -0.00229144 0.01853951 -0.00000001 atom 9 type 2 force = -0.01313809 -0.01098304 0.00000002 atom 10 type 2 force = 0.01553232 -0.02163739 0.00000002 Total force = 0.038696 Total SCF correction = 0.000134 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 = 0.00050861 0.00013838 -0.00000002 atom 2 type 1 force = 0.00103731 0.00136877 -0.00000001 atom 3 type 1 force = -0.00030379 -0.00053409 0.00088128 atom 4 type 1 force = -0.00075488 0.00097313 0.00025846 atom 5 type 1 force = -0.00030377 -0.00053409 -0.00088127 atom 6 type 1 force = -0.00075490 0.00097313 -0.00025846 atom 7 type 2 force = 0.00002638 0.00018867 0.00000000 atom 8 type 2 force = -0.00141225 -0.00220609 0.00000001 atom 9 type 2 force = 0.00135647 0.00062846 0.00000001 atom 10 type 2 force = 0.00060082 -0.00099627 0.00000001 Total force = 0.004381 ATOMIC_POSITIONS (angstrom) H -2.164132236 2.293206925 -0.000000352 H 2.150447912 2.292574011 -0.000001246 H -1.810453420 -1.743735640 1.240622100 H 1.819732406 -1.738283982 1.234925843 H -1.810455389 -1.743737829 -1.240619285 H 1.819733239 -1.738286158 -1.234924595 Si -1.088650784 1.186495336 -0.000001121 Si 1.082290669 1.174510270 -0.000001524 Si -1.165747629 -1.104618727 0.000000345 Si 1.167235234 -1.078168205 -0.000000165 kinetic energy (Ekin) = 0.00000000 Ry temperature = 0.00000000 K Ekin + Etot (const) = -37.94237739 Ry MEAN-FORCE ESTIMATE -0.473597 -0.883980 -0.595057 Check: negative starting charge= -0.006072 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.006106 negative rho (up, down): 0.139E-05 0.000E+00 total cpu time spent up to now is 9.50 secs per-process dynamical memory: 10.6 Mb 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): 0.145E-06 0.000E+00 total cpu time spent up to now is 9.54 secs total energy = -37.93917610 Ry Harris-Foulkes estimate = -37.93928457 Ry estimated scf accuracy < 0.00027801 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.26E-06, avg # of iterations = 2.0 total cpu time spent up to now is 9.58 secs total energy = -37.93922189 Ry Harris-Foulkes estimate = -37.93922498 Ry estimated scf accuracy < 0.00003017 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.37E-07, avg # of iterations = 1.0 total cpu time spent up to now is 9.60 secs total energy = -37.93922385 Ry Harris-Foulkes estimate = -37.93922354 Ry estimated scf accuracy < 0.00000877 Ry iteration # 4 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 3.99E-08, avg # of iterations = 2.0 total cpu time spent up to now is 9.63 secs total energy = -37.93922427 Ry Harris-Foulkes estimate = -37.93922458 Ry estimated scf accuracy < 0.00000074 Ry iteration # 5 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 3.37E-09, avg # of iterations = 2.0 87 2.000000 -2.000000 -2.000000 -0.427991E-04 0.991179E-04 88 2.000000 -2.000000 2.000000 -0.427980E-04 0.991199E-04 89 2.000000 2.000000 -2.000000 -0.394081E-04 -0.101030E-03 90 2.000000 2.000000 2.000000 -0.394098E-04 -0.101027E-03 total cpu time spent up to now is 9.66 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.6722 -10.1172 -10.0736 -8.3394 -7.2542 -6.4199 -5.5577 -4.9603 -4.8872 -4.7351 -3.0481 ! total energy = -37.93922440 Ry Harris-Foulkes estimate = -37.93922441 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 = 0.00212320 -0.00183198 -0.00000002 atom 2 type 1 force = -0.00259373 -0.00363117 -0.00000001 atom 3 type 1 force = 0.00191628 0.00114454 -0.00174502 atom 4 type 1 force = -0.00353316 0.00369460 -0.00347410 atom 5 type 1 force = 0.00191631 0.00114455 0.00174502 atom 6 type 1 force = -0.00353318 0.00369462 0.00347410 atom 7 type 2 force = -0.00078310 0.01907100 -0.00000001 atom 8 type 2 force = 0.00065742 0.03843252 -0.00000001 atom 9 type 2 force = -0.02614088 -0.02009590 0.00000003 atom 10 type 2 force = 0.02997085 -0.04162278 0.00000002 Total force = 0.075365 Total SCF correction = 0.000074 Entering Dynamics: iteration = 2 time = 0.0015 pico-seconds Constrained forces (Ry/au): atom 1 type 1 force = 0.00212320 -0.00183198 -0.00000002 atom 2 type 1 force = -0.00259373 -0.00363117 -0.00000001 atom 3 type 1 force = 0.00191628 0.00114454 -0.00174502 atom 4 type 1 force = -0.00353316 0.00369460 -0.00347410 atom 5 type 1 force = 0.00191631 0.00114455 0.00174502 atom 6 type 1 force = -0.00353318 0.00369462 0.00347410 atom 7 type 2 force = -0.00143533 -0.00031151 0.00000000 atom 8 type 2 force = 0.00217210 -0.00173601 0.00000001 atom 9 type 2 force = 0.00147670 -0.00040766 0.00000001 atom 10 type 2 force = 0.00149082 -0.00175997 0.00000001 Total force = 0.011739 ATOMIC_POSITIONS (angstrom) H -2.163788434 2.292985684 -0.000000357 H 2.150244592 2.292278467 -0.000001249 H -1.810242775 -1.743655895 1.240509267 H 1.819172245 -1.737674221 1.234505772 H -1.810244738 -1.743658083 -1.240506451 H 1.819173073 -1.737676395 -1.234504525 Si -1.089101874 1.179527957 -0.000001116 Si 1.083078903 1.157735433 -0.000001512 Si -1.154304136 -1.097558146 0.000000341 Si 1.156013147 -1.062348800 -0.000000170 kinetic energy (Ekin) = 0.00641182 Ry temperature = 84.36210628 K Ekin + Etot (const) = -37.93281258 Ry MEAN-FORCE ESTIMATE -0.318964 -0.596020 -0.401199 first order wave-functions extrapolation Check: negative starting charge= -0.006106 first order charge density extrapolation Check: negative starting charge= -0.006137 total cpu time spent up to now is 9.69 secs per-process dynamical memory: 10.6 Mb 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 = 3.87E-09, avg # of iterations = 3.0 total cpu time spent up to now is 9.75 secs total energy = -37.93403422 Ry Harris-Foulkes estimate = -37.93403463 Ry estimated scf accuracy < 0.00000131 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 5.95E-09, avg # of iterations = 3.0 total cpu time spent up to now is 9.78 secs total energy = -37.93403445 Ry Harris-Foulkes estimate = -37.93403449 Ry estimated scf accuracy < 0.00000026 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.18E-09, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.436987E-04 0.911744E-04 88 2.000000 -2.000000 2.000000 -0.436976E-04 0.911765E-04 89 2.000000 2.000000 -2.000000 -0.408767E-04 -0.988745E-04 90 2.000000 2.000000 2.000000 -0.408784E-04 -0.988722E-04 total cpu time spent up to now is 9.81 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.7600 -10.1273 -10.0535 -8.2955 -7.2712 -6.3943 -5.4974 -5.0057 -4.8736 -4.7760 -3.0643 ! total energy = -37.93403452 Ry Harris-Foulkes estimate = -37.93403450 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 = 0.00353278 -0.00362133 -0.00000002 atom 2 type 1 force = -0.00577310 -0.00829406 -0.00000001 atom 3 type 1 force = 0.00405504 0.00270853 -0.00413593 atom 4 type 1 force = -0.00601124 0.00613716 -0.00662820 atom 5 type 1 force = 0.00405507 0.00270854 0.00413593 atom 6 type 1 force = -0.00601127 0.00613718 0.00662820 atom 7 type 2 force = -0.00157801 0.02655357 -0.00000001 atom 8 type 2 force = 0.00294125 0.05972423 -0.00000002 atom 9 type 2 force = -0.03964616 -0.02934116 0.00000003 atom 10 type 2 force = 0.04443565 -0.06271266 0.00000003 Total force = 0.114317 Total SCF correction = 0.000108 Entering Dynamics: iteration = 3 time = 0.0022 pico-seconds Constrained forces (Ry/au): atom 1 type 1 force = 0.00353278 -0.00362133 -0.00000002 atom 2 type 1 force = -0.00577310 -0.00829406 -0.00000001 atom 3 type 1 force = 0.00405504 0.00270853 -0.00413593 atom 4 type 1 force = -0.00601124 0.00613716 -0.00662820 atom 5 type 1 force = 0.00405507 0.00270854 0.00413593 atom 6 type 1 force = -0.00601127 0.00613718 0.00662820 atom 7 type 2 force = -0.00236773 -0.00102592 0.00000000 atom 8 type 2 force = 0.00496088 -0.00175260 0.00000001 atom 9 type 2 force = 0.00177496 -0.00114246 0.00000001 atom 10 type 2 force = 0.00178461 -0.00185505 0.00000000 Total force = 0.022144 ATOMIC_POSITIONS (angstrom) H -2.162983135 2.292291377 -0.000000363 H 2.149287113 2.290899443 -0.000001254 H -1.809502408 -1.743222326 1.239856145 H 1.817826817 -1.736262743 1.233219839 H -1.809504360 -1.743224512 -1.239853327 H 1.817827635 -1.736264912 -1.233218592 Si -1.089863130 1.172396479 -0.000001110 Si 1.084516099 1.140704046 -0.000001498 Si -1.142611142 -1.090616471 0.000000338 Si 1.145006512 -1.046744380 -0.000000176 kinetic energy (Ekin) = 0.00649531 Ry temperature = 85.46058951 K Ekin + Etot (const) = -37.92753921 Ry MEAN-FORCE ESTIMATE -0.242672 -0.454704 -0.305979 second order wave-functions extrapolation Check: negative starting charge= -0.006137 second order charge density extrapolation Check: negative starting charge= -0.006164 total cpu time spent up to now is 9.85 secs per-process dynamical memory: 10.6 Mb 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 = 8.52E-09, avg # of iterations = 4.0 total cpu time spent up to now is 9.90 secs total energy = -37.92683579 Ry Harris-Foulkes estimate = -37.92683780 Ry estimated scf accuracy < 0.00000410 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.86E-08, avg # of iterations = 3.0 total cpu time spent up to now is 9.94 secs total energy = -37.92683662 Ry Harris-Foulkes estimate = -37.92683709 Ry estimated scf accuracy < 0.00000133 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 6.04E-09, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.434200E-04 0.828181E-04 88 2.000000 -2.000000 2.000000 -0.434189E-04 0.828201E-04 89 2.000000 2.000000 -2.000000 -0.409954E-04 -0.964130E-04 90 2.000000 2.000000 2.000000 -0.409971E-04 -0.964107E-04 total cpu time spent up to now is 9.96 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.8512 -10.1441 -10.0351 -8.2554 -7.2886 -6.3746 -5.4423 -5.0518 -4.8640 -4.8079 -3.0787 ! total energy = -37.92683683 Ry Harris-Foulkes estimate = -37.92683684 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 = 0.00464107 -0.00515707 -0.00000002 atom 2 type 1 force = -0.00825543 -0.01236111 -0.00000001 atom 3 type 1 force = 0.00605562 0.00406552 -0.00614972 atom 4 type 1 force = -0.00812550 0.00820500 -0.00910189 atom 5 type 1 force = 0.00605566 0.00406554 0.00614972 atom 6 type 1 force = -0.00812553 0.00820503 0.00910189 atom 7 type 2 force = -0.00150635 0.03404680 -0.00000002 atom 8 type 2 force = 0.00400736 0.08237307 -0.00000004 atom 9 type 2 force = -0.05346391 -0.03853954 0.00000004 atom 10 type 2 force = 0.05871702 -0.08490324 0.00000004 Total force = 0.154422 Total SCF correction = 0.000093 Entering Dynamics: iteration = 4 time = 0.0029 pico-seconds Constrained forces (Ry/au): atom 1 type 1 force = 0.00464107 -0.00515707 -0.00000002 atom 2 type 1 force = -0.00825543 -0.01236111 -0.00000001 atom 3 type 1 force = 0.00605562 0.00406552 -0.00614972 atom 4 type 1 force = -0.00812550 0.00820500 -0.00910189 atom 5 type 1 force = 0.00605566 0.00406554 0.00614972 atom 6 type 1 force = -0.00812553 0.00820503 0.00910189 atom 7 type 2 force = -0.00233899 -0.00167565 0.00000001 atom 8 type 2 force = 0.00633302 -0.00172732 0.00000001 atom 9 type 2 force = 0.00187992 -0.00177167 0.00000001 atom 10 type 2 force = 0.00188016 -0.00184827 0.00000000 Total force = 0.030798 ATOMIC_POSITIONS (angstrom) H -2.161571558 2.290923385 -0.000000372 H 2.147251202 2.287905649 -0.000001261 H -1.807970976 -1.742257665 1.238399665 H 1.815419929 -1.733779420 1.230744897 H -1.807972912 -1.742259846 -1.238396846 H 1.815420733 -1.733781580 -1.230743650 Si -1.090930717 1.165012599 -0.000001104 Si 1.086781479 1.123415181 -0.000001483 Si -1.130654657 -1.083872399 0.000000335 Si 1.134227478 -1.031349902 -0.000000180 kinetic energy (Ekin) = 0.00675366 Ry temperature = 88.85981909 K Ekin + Etot (const) = -37.92008317 Ry MEAN-FORCE ESTIMATE -0.197710 -0.372176 -0.250235 second order wave-functions extrapolation Check: negative starting charge= -0.006164 second order charge density extrapolation Check: negative starting charge= -0.006187 total cpu time spent up to now is 10.00 secs per-process dynamical memory: 10.6 Mb 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 = 6.75E-09, avg # of iterations = 4.0 total cpu time spent up to now is 10.06 secs total energy = -37.91769242 Ry Harris-Foulkes estimate = -37.91769408 Ry estimated scf accuracy < 0.00000324 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 3.0 total cpu time spent up to now is 10.09 secs total energy = -37.91769317 Ry Harris-Foulkes estimate = -37.91769359 Ry estimated scf accuracy < 0.00000116 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 5.25E-09, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.414269E-04 0.739365E-04 88 2.000000 -2.000000 2.000000 -0.414258E-04 0.739385E-04 89 2.000000 2.000000 -2.000000 -0.391934E-04 -0.936016E-04 90 2.000000 2.000000 2.000000 -0.391950E-04 -0.935993E-04 total cpu time spent up to now is 10.12 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.9461 -10.1687 -10.0194 -8.2220 -7.3088 -6.3620 -5.3937 -5.1004 -4.8785 -4.8110 -3.0906 ! total energy = -37.91769336 Ry Harris-Foulkes estimate = -37.91769337 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 = 0.00539116 -0.00636382 -0.00000002 atom 2 type 1 force = -0.00990369 -0.01563847 -0.00000001 atom 3 type 1 force = 0.00779724 0.00513584 -0.00765382 atom 4 type 1 force = -0.00976268 0.00976992 -0.01073077 atom 5 type 1 force = 0.00779728 0.00513586 0.00765382 atom 6 type 1 force = -0.00976271 0.00976995 0.01073077 atom 7 type 2 force = -0.00046215 0.04153224 -0.00000002 atom 8 type 2 force = 0.00373038 0.10635320 -0.00000005 atom 9 type 2 force = -0.06749715 -0.04755583 0.00000005 atom 10 type 2 force = 0.07267231 -0.10813889 0.00000005 Total force = 0.195342 Total SCF correction = 0.000071 Entering Dynamics: iteration = 5 time = 0.0036 pico-seconds Constrained forces (Ry/au): atom 1 type 1 force = 0.00539116 -0.00636382 -0.00000002 atom 2 type 1 force = -0.00990369 -0.01563847 -0.00000001 atom 3 type 1 force = 0.00779724 0.00513584 -0.00765382 atom 4 type 1 force = -0.00976268 0.00976992 -0.01073077 atom 5 type 1 force = 0.00779728 0.00513586 0.00765382 atom 6 type 1 force = -0.00976271 0.00976995 0.01073077 atom 7 type 2 force = -0.00123448 -0.00219190 0.00000001 atom 8 type 2 force = 0.00610832 -0.00164088 0.00000002 atom 9 type 2 force = 0.00179132 -0.00224280 0.00000001 atom 10 type 2 force = 0.00177824 -0.00173370 0.00000000 Total force = 0.037098 ATOMIC_POSITIONS (angstrom) H -2.159455716 2.288724068 -0.000000383 H 2.143921539 2.282868951 -0.000001270 H -1.805420965 -1.740622094 1.235943341 H 1.811737711 -1.730019821 1.226868159 H -1.805422880 -1.740624266 -1.235940521 H 1.811738497 -1.730021968 -1.226866914 Si -1.092160220 1.157305454 -0.000001097 Si 1.089845618 1.105875170 -0.000001465 Si -1.118445617 -1.077383968 0.000000333 Si 1.123662034 -1.016145525 -0.000000184 kinetic energy (Ekin) = 0.00733080 Ry temperature = 96.45337812 K Ekin + Etot (const) = -37.91036256 Ry MEAN-FORCE ESTIMATE -0.168403 -0.319148 -0.214241 calculation of the mean force second order wave-functions extrapolation charge density from previous step total cpu time spent up to now is 10.13 secs per-process dynamical memory: 10.6 Mb 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 total cpu time spent up to now is 10.18 secs total energy = -37.90018627 Ry Harris-Foulkes estimate = -37.91383069 Ry estimated scf accuracy < 0.02499933 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.14E-04, avg # of iterations = 2.0 total cpu time spent up to now is 10.22 secs total energy = -37.90635167 Ry Harris-Foulkes estimate = -37.90697815 Ry estimated scf accuracy < 0.00139584 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 6.34E-06, avg # of iterations = 2.0 total cpu time spent up to now is 10.25 secs total energy = -37.90661737 Ry Harris-Foulkes estimate = -37.90663551 Ry estimated scf accuracy < 0.00006133 Ry iteration # 4 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.79E-07, avg # of iterations = 4.0 total cpu time spent up to now is 10.28 secs total energy = -37.90662939 Ry Harris-Foulkes estimate = -37.90663615 Ry estimated scf accuracy < 0.00002495 Ry iteration # 5 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.13E-07, avg # of iterations = 3.0 total cpu time spent up to now is 10.31 secs total energy = -37.90663284 Ry Harris-Foulkes estimate = -37.90663245 Ry estimated scf accuracy < 0.00000316 Ry iteration # 6 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.44E-08, avg # of iterations = 2.0 total cpu time spent up to now is 10.34 secs total energy = -37.90663311 Ry Harris-Foulkes estimate = -37.90663319 Ry estimated scf accuracy < 0.00000051 Ry iteration # 7 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.30E-09, avg # of iterations = 2.0 87 2.000000 -2.000000 -2.000000 -0.375848E-04 0.645043E-04 88 2.000000 -2.000000 2.000000 -0.375837E-04 0.645063E-04 89 2.000000 2.000000 -2.000000 -0.351802E-04 -0.902665E-04 90 2.000000 2.000000 2.000000 -0.351818E-04 -0.902642E-04 total cpu time spent up to now is 10.37 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -13.0436 -10.2001 -10.0065 -8.1950 -7.3311 -6.3569 -5.3525 -5.1497 -4.9099 -4.7918 -3.1001 ! total energy = -37.90663315 Ry Harris-Foulkes estimate = -37.90663316 Ry estimated scf accuracy < 0.00000005 Ry convergence has been achieved in 7 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00578941 -0.00724806 -0.00000002 atom 2 type 1 force = -0.01066148 -0.01802767 -0.00000001 atom 3 type 1 force = 0.00923672 0.00586176 -0.00855635 atom 4 type 1 force = -0.01088769 0.01079725 -0.01151265 atom 5 type 1 force = 0.00923677 0.00586178 0.00855635 atom 6 type 1 force = -0.01088773 0.01079728 0.01151265 atom 7 type 2 force = 0.00142311 0.04902142 -0.00000003 atom 8 type 2 force = 0.00215940 0.13190865 -0.00000006 atom 9 type 2 force = -0.08163352 -0.05629492 0.00000006 atom 10 type 2 force = 0.08622501 -0.13267749 0.00000007 Total force = 0.237333 Total SCF correction = 0.000162 Constrained forces (Ry/au): atom 1 type 1 force = 0.00578941 -0.00724806 -0.00000002 atom 2 type 1 force = -0.01066148 -0.01802767 -0.00000001 atom 3 type 1 force = 0.00923672 0.00586176 -0.00855635 atom 4 type 1 force = -0.01088769 0.01079725 -0.01151265 atom 5 type 1 force = 0.00923677 0.00586178 0.00855635 atom 6 type 1 force = -0.01088773 0.01079728 0.01151265 atom 7 type 2 force = 0.00081704 -0.00250474 0.00000001 atom 8 type 2 force = 0.00428523 -0.00149011 0.00000002 atom 9 type 2 force = 0.00154924 -0.00251335 0.00000001 atom 10 type 2 force = 0.00152249 -0.00153414 0.00000000 Total force = 0.041070 Damped Dynamics Calculation Entering Dynamics: iteration = 1 ATOMIC_POSITIONS (angstrom) H -2.158699427 2.287777231 -0.000000385 H 2.142528797 2.280513939 -0.000001271 H -1.804214343 -1.739856353 1.234825598 H 1.810315417 -1.728609342 1.225364225 H -1.804216252 -1.739858523 -1.234822777 H 1.810316199 -1.728611485 -1.225362980 Si -1.092053488 1.156978252 -0.000001096 Si 1.090405411 1.105680512 -0.000001463 Si -1.118243235 -1.077712295 0.000000334 Si 1.123860922 -1.016345935 -0.000000183 MEAN-FORCE ESTIMATE -0.012882 -0.033354 -0.020652 Check: negative starting charge= -0.006206 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.006201 negative rho (up, down): 0.169E-05 0.000E+00 total cpu time spent up to now is 10.39 secs per-process dynamical memory: 10.6 Mb 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 = 2.09E-08, avg # of iterations = 2.0 negative rho (up, down): 0.221E-06 0.000E+00 total cpu time spent up to now is 10.44 secs total energy = -37.90703631 Ry Harris-Foulkes estimate = -37.90703699 Ry estimated scf accuracy < 0.00000508 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.31E-08, avg # of iterations = 2.0 total cpu time spent up to now is 10.47 secs total energy = -37.90703698 Ry Harris-Foulkes estimate = -37.90703675 Ry estimated scf accuracy < 0.00000089 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 4.03E-09, avg # of iterations = 2.0 total cpu time spent up to now is 10.50 secs total energy = -37.90703719 Ry Harris-Foulkes estimate = -37.90703706 Ry estimated scf accuracy < 0.00000013 Ry iteration # 4 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 5.86E-10, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.355746E-04 0.640372E-04 88 2.000000 -2.000000 2.000000 -0.355735E-04 0.640393E-04 89 2.000000 2.000000 -2.000000 -0.328814E-04 -0.897212E-04 90 2.000000 2.000000 2.000000 -0.328830E-04 -0.897189E-04 total cpu time spent up to now is 10.53 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -13.0434 -10.2044 -10.0097 -8.2027 -7.3345 -6.3630 -5.3597 -5.1502 -4.9092 -4.7906 -3.0985 ! total energy = -37.90703722 Ry Harris-Foulkes estimate = -37.90703721 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 = 0.00545977 -0.00691161 -0.00000002 atom 2 type 1 force = -0.00980943 -0.01709193 -0.00000001 atom 3 type 1 force = 0.00885540 0.00548074 -0.00790403 atom 4 type 1 force = -0.01037365 0.01024864 -0.01065705 atom 5 type 1 force = 0.00885544 0.00548076 0.00790403 atom 6 type 1 force = -0.01037368 0.01024867 0.01065705 atom 7 type 2 force = 0.00203719 0.04875914 -0.00000003 atom 8 type 2 force = 0.00103104 0.13103737 -0.00000006 atom 9 type 2 force = -0.08091041 -0.05559523 0.00000006 atom 10 type 2 force = 0.08522835 -0.13165654 0.00000007 Total force = 0.235050 Total SCF correction = 0.000116 Constrained forces (Ry/au): atom 1 type 1 force = 0.00545977 -0.00691161 -0.00000002 atom 2 type 1 force = -0.00980943 -0.01709193 -0.00000001 atom 3 type 1 force = 0.00885540 0.00548074 -0.00790403 atom 4 type 1 force = -0.01037365 0.01024864 -0.01065705 atom 5 type 1 force = 0.00885544 0.00548076 0.00790403 atom 6 type 1 force = -0.01037368 0.01024867 0.01065705 atom 7 type 2 force = 0.00143880 -0.00229954 0.00000001 atom 8 type 2 force = 0.00311925 -0.00141464 0.00000002 atom 9 type 2 force = 0.00142579 -0.00229939 0.00000001 atom 10 type 2 force = 0.00140232 -0.00144171 0.00000001 Total force = 0.038610 Entering Dynamics: iteration = 2 = 0.99246306 ATOMIC_POSITIONS (angstrom) H -2.154803062 2.282694643 -0.000000398 H 2.136010761 2.268137686 -0.000001282 H -1.797609985 -1.736038110 1.229510085 H 1.802703792 -1.721165128 1.218152855 H -1.797611863 -1.736040263 -1.229507266 H 1.802704549 -1.721167249 -1.218151613 Si -1.089710748 1.155460425 -0.000001092 Si 1.090815927 1.104652835 -0.000001451 Si -1.117295109 -1.079213720 0.000000341 Si 1.124795742 -1.017365119 -0.000000179 MEAN-FORCE ESTIMATE -0.017099 -0.044314 -0.027396 first order wave-functions extrapolation Check: negative starting charge= -0.006201 first order charge density extrapolation Check: negative starting charge= -0.006167 negative rho (up, down): 0.107E-03 0.000E+00 total cpu time spent up to now is 10.56 secs per-process dynamical memory: 10.6 Mb 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): 0.294E-04 0.000E+00 total cpu time spent up to now is 10.60 secs total energy = -37.90872271 Ry Harris-Foulkes estimate = -37.90873483 Ry estimated scf accuracy < 0.00008084 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 3.67E-07, avg # of iterations = 2.0 negative rho (up, down): 0.240E-05 0.000E+00 total cpu time spent up to now is 10.63 secs total energy = -37.90873368 Ry Harris-Foulkes estimate = -37.90872915 Ry estimated scf accuracy < 0.00001280 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 5.82E-08, avg # of iterations = 2.0 total cpu time spent up to now is 10.66 secs total energy = -37.90873626 Ry Harris-Foulkes estimate = -37.90873449 Ry estimated scf accuracy < 0.00000145 Ry iteration # 4 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 6.61E-09, avg # of iterations = 2.0 total cpu time spent up to now is 10.69 secs total energy = -37.90873646 Ry Harris-Foulkes estimate = -37.90873644 Ry estimated scf accuracy < 0.00000016 Ry iteration # 5 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 7.28E-10, avg # of iterations = 2.0 87 2.000000 -2.000000 -2.000000 -0.258094E-04 0.619348E-04 88 2.000000 -2.000000 2.000000 -0.258084E-04 0.619368E-04 89 2.000000 2.000000 -2.000000 -0.217066E-04 -0.873678E-04 90 2.000000 2.000000 2.000000 -0.217082E-04 -0.873654E-04 total cpu time spent up to now is 10.72 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -13.0468 -10.2233 -10.0295 -8.2372 -7.3505 -6.3945 -5.3963 -5.1480 -4.9034 -4.7914 -3.0963 ! total energy = -37.90873650 Ry Harris-Foulkes estimate = -37.90873650 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 = 0.00425396 -0.00555391 -0.00000002 atom 2 type 1 force = -0.00597073 -0.01265644 -0.00000001 atom 3 type 1 force = 0.00689875 0.00360787 -0.00467407 atom 4 type 1 force = -0.00767375 0.00743937 -0.00627972 atom 5 type 1 force = 0.00689879 0.00360788 0.00467407 atom 6 type 1 force = -0.00767378 0.00743939 0.00627972 atom 7 type 2 force = 0.00230891 0.04772093 -0.00000003 atom 8 type 2 force = -0.00192764 0.12698356 -0.00000006 atom 9 type 2 force = -0.07717739 -0.05207076 0.00000006 atom 10 type 2 force = 0.08006288 -0.12651789 0.00000007 Total force = 0.224082 Total SCF correction = 0.000282 Constrained forces (Ry/au): atom 1 type 1 force = 0.00425396 -0.00555391 -0.00000002 atom 2 type 1 force = -0.00597073 -0.01265644 -0.00000001 atom 3 type 1 force = 0.00689875 0.00360787 -0.00467407 atom 4 type 1 force = -0.00767375 0.00743937 -0.00627972 atom 5 type 1 force = 0.00689879 0.00360788 0.00467407 atom 6 type 1 force = -0.00767378 0.00743939 0.00627972 atom 7 type 2 force = 0.00170609 -0.00111481 0.00000000 atom 8 type 2 force = 0.00011916 -0.00083811 0.00000001 atom 9 type 2 force = 0.00072453 -0.00110270 0.00000001 atom 10 type 2 force = 0.00071697 -0.00082854 0.00000001 Total force = 0.026923 Entering Dynamics: iteration = 3 = 0.99581759 ATOMIC_POSITIONS (angstrom) H -2.148120075 2.273817098 -0.000000424 H 2.126653276 2.247717067 -0.000001301 H -1.786350450 -1.730234036 1.222034675 H 1.790170892 -1.709059515 1.208033859 H -1.786352274 -1.730236166 -1.222031855 H 1.790171605 -1.709061602 -1.208032621 Si -1.085325507 1.153609665 -0.000001088 Si 1.089272531 1.103199231 -0.000001432 Si -1.116099795 -1.081022447 0.000000356 Si 1.125979799 -1.018773295 -0.000000167 MEAN-FORCE ESTIMATE -0.018929 -0.049215 -0.030213 second order wave-functions extrapolation Check: negative starting charge= -0.006167 second order charge density extrapolation Check: negative starting charge= -0.006103 negative rho (up, down): 0.156E-05 0.000E+00 total cpu time spent up to now is 10.75 secs per-process dynamical memory: 10.6 Mb 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): 0.222E-06 0.000E+00 total cpu time spent up to now is 10.79 secs total energy = -37.91020891 Ry Harris-Foulkes estimate = -37.91022435 Ry estimated scf accuracy < 0.00003092 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.41E-07, avg # of iterations = 3.0 negative rho (up, down): 0.304E-07 0.000E+00 total cpu time spent up to now is 10.82 secs total energy = -37.91021702 Ry Harris-Foulkes estimate = -37.91022010 Ry estimated scf accuracy < 0.00000890 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 4.05E-08, avg # of iterations = 3.0 total cpu time spent up to now is 10.85 secs total energy = -37.91021873 Ry Harris-Foulkes estimate = -37.91021853 Ry estimated scf accuracy < 0.00000013 Ry iteration # 4 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 5.84E-10, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.108428E-04 0.582695E-04 88 2.000000 -2.000000 2.000000 -0.108418E-04 0.582716E-04 89 2.000000 2.000000 -2.000000 -0.493551E-05 -0.835638E-04 90 2.000000 2.000000 2.000000 -0.493704E-05 -0.835614E-04 total cpu time spent up to now is 10.88 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -13.0572 -10.2518 -10.0644 -8.2888 -7.3750 -6.4464 -5.4543 -5.1404 -4.8919 -4.7975 -3.0977 ! total energy = -37.91021883 Ry Harris-Foulkes estimate = -37.91021876 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 = 0.00205574 -0.00300963 -0.00000001 atom 2 type 1 force = 0.00000247 -0.00556107 -0.00000001 atom 3 type 1 force = 0.00372949 0.00068687 0.00038519 atom 4 type 1 force = -0.00329227 0.00291837 0.00073176 atom 5 type 1 force = 0.00372952 0.00068687 -0.00038519 atom 6 type 1 force = -0.00329229 0.00291838 -0.00073176 atom 7 type 2 force = 0.00138844 0.04566999 -0.00000003 atom 8 type 2 force = -0.00487863 0.12037093 -0.00000007 atom 9 type 2 force = -0.07107107 -0.04655813 0.00000006 atom 10 type 2 force = 0.07162861 -0.11812258 0.00000006 Total force = 0.207403 Total SCF correction = 0.000085 Constrained forces (Ry/au): atom 1 type 1 force = 0.00205574 -0.00300963 -0.00000001 atom 2 type 1 force = 0.00000247 -0.00556107 -0.00000001 atom 3 type 1 force = 0.00372949 0.00068687 0.00038519 atom 4 type 1 force = -0.00329227 0.00291837 0.00073176 atom 5 type 1 force = 0.00372952 0.00068687 -0.00038519 atom 6 type 1 force = -0.00329229 0.00291838 -0.00073176 atom 7 type 2 force = 0.00076664 0.00051917 0.00000000 atom 8 type 2 force = -0.00279866 0.00013216 0.00000001 atom 9 type 2 force = -0.00045536 0.00053600 0.00000001 atom 10 type 2 force = -0.00044528 0.00017287 0.00000001 Total force = 0.011067 Entering Dynamics: iteration = 4 = 0.97680477 ATOMIC_POSITIONS (angstrom) H -2.139822285 2.262346666 -0.000000466 H 2.119409767 2.223327134 -0.000001333 H -1.771871451 -1.724667423 1.216815378 H 1.775370339 -1.695167969 1.201291923 H -1.771873201 -1.724669532 -1.216812555 H 1.775370992 -1.695170023 -1.201290691 Si -1.080616992 1.152936683 -0.000001084 Si 1.083684684 1.102256755 -0.000001410 Si -1.115868786 -1.081629280 0.000000383 Si 1.126216934 -1.019607009 -0.000000144 MEAN-FORCE ESTIMATE -0.019659 -0.051398 -0.031173 second order wave-functions extrapolation Check: negative starting charge= -0.006103 second order charge density extrapolation Check: negative starting charge= -0.006041 negative rho (up, down): 0.118E-04 0.000E+00 total cpu time spent up to now is 10.92 secs per-process dynamical memory: 10.6 Mb 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 = 7.60E-08, avg # of iterations = 3.0 negative rho (up, down): 0.219E-05 0.000E+00 total cpu time spent up to now is 10.97 secs total energy = -37.91033104 Ry Harris-Foulkes estimate = -37.91033973 Ry estimated scf accuracy < 0.00002251 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.02E-07, avg # of iterations = 3.0 negative rho (up, down): 0.564E-06 0.000E+00 total cpu time spent up to now is 11.00 secs total energy = -37.91033666 Ry Harris-Foulkes estimate = -37.91033731 Ry estimated scf accuracy < 0.00000391 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.78E-08, avg # of iterations = 3.0 negative rho (up, down): 0.324E-07 0.000E+00 total cpu time spent up to now is 11.03 secs total energy = -37.91033800 Ry Harris-Foulkes estimate = -37.91033743 Ry estimated scf accuracy < 0.00000024 Ry iteration # 4 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.09E-09, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 0.335038E-05 0.522342E-04 88 2.000000 -2.000000 2.000000 0.335135E-05 0.522364E-04 89 2.000000 2.000000 -2.000000 0.101579E-04 -0.787075E-04 90 2.000000 2.000000 2.000000 0.101564E-04 -0.787050E-04 total cpu time spent up to now is 11.06 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -13.0717 -10.2767 -10.1044 -8.3389 -7.3985 -6.5031 -5.5140 -5.1213 -4.8730 -4.8119 -3.1054 ! total energy = -37.91033832 Ry Harris-Foulkes estimate = -37.91033804 Ry estimated scf accuracy < 0.00000006 Ry convergence has been achieved in 4 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00139623 0.00096608 -0.00000001 atom 2 type 1 force = 0.00598878 0.00199681 -0.00000001 atom 3 type 1 force = 0.00027582 -0.00223297 0.00528919 atom 4 type 1 force = 0.00120004 -0.00166224 0.00748349 atom 5 type 1 force = 0.00027583 -0.00223298 -0.00528919 atom 6 type 1 force = 0.00120003 -0.00166225 -0.00748349 atom 7 type 2 force = -0.00093562 0.04224216 -0.00000003 atom 8 type 2 force = -0.00516684 0.11326359 -0.00000007 atom 9 type 2 force = -0.06443939 -0.04109476 0.00000005 atom 10 type 2 force = 0.06299759 -0.10958343 0.00000006 Total force = 0.191542 Total SCF correction = 0.000123 Constrained forces (Ry/au): atom 1 type 1 force = -0.00139623 0.00096608 -0.00000001 atom 2 type 1 force = 0.00598878 0.00199681 -0.00000001 atom 3 type 1 force = 0.00027582 -0.00223297 0.00528919 atom 4 type 1 force = 0.00120004 -0.00166224 0.00748349 atom 5 type 1 force = 0.00027583 -0.00223298 -0.00528919 atom 6 type 1 force = 0.00120003 -0.00166225 -0.00748349 atom 7 type 2 force = -0.00157938 0.00143529 0.00000000 atom 8 type 2 force = -0.00291584 0.00096486 0.00000000 atom 9 type 2 force = -0.00153063 0.00143452 0.00000001 atom 10 type 2 force = -0.00151842 0.00099287 0.00000001 Total force = 0.015840 Entering Dynamics: iteration = 5 = -0.95981795 ATOMIC_POSITIONS (angstrom) H -2.140572559 2.263302495 -0.000000464 H 2.120521208 2.225402250 -0.000001332 H -1.772970350 -1.725306233 1.217710361 H 1.776633327 -1.696402982 1.202509703 H -1.772972105 -1.725308345 -1.217707537 H 1.776633983 -1.696405039 -1.202508470 Si -1.081123848 1.153134583 -0.000001084 Si 1.083823049 1.102422604 -0.000001412 Si -1.116029668 -1.081436564 0.000000382 Si 1.126056966 -1.019446768 -0.000000145 MEAN-FORCE ESTIMATE -0.019783 -0.052192 -0.031168 second order wave-functions extrapolation Check: negative starting charge= -0.006041 second order charge density extrapolation Check: negative starting charge= -0.006047 negative rho (up, down): 0.165E-07 0.000E+00 total cpu time spent up to now is 11.10 secs per-process dynamical memory: 10.6 Mb 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 = 2.55E-10, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 0.165689E-05 0.525245E-04 88 2.000000 -2.000000 2.000000 0.165786E-05 0.525267E-04 89 2.000000 2.000000 -2.000000 0.826749E-05 -0.790946E-04 90 2.000000 2.000000 2.000000 0.826602E-05 -0.790920E-04 total cpu time spent up to now is 11.15 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -13.0703 -10.2732 -10.1003 -8.3332 -7.3958 -6.4975 -5.5080 -5.1221 -4.8739 -4.8111 -3.1050 ! total energy = -37.91042650 Ry Harris-Foulkes estimate = -37.91042642 Ry estimated scf accuracy < 0.00000009 Ry convergence has been achieved in 1 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00115694 0.00069982 -0.00000001 atom 2 type 1 force = 0.00525399 0.00116689 -0.00000001 atom 3 type 1 force = 0.00062021 -0.00189570 0.00469295 atom 4 type 1 force = 0.00069006 -0.00113591 0.00661419 atom 5 type 1 force = 0.00062022 -0.00189571 -0.00469295 atom 6 type 1 force = 0.00069005 -0.00113592 -0.00661419 atom 7 type 2 force = -0.00081574 0.04249524 -0.00000003 atom 8 type 2 force = -0.00477392 0.11403717 -0.00000007 atom 9 type 2 force = -0.06513663 -0.04175652 0.00000005 atom 10 type 2 force = 0.06400870 -0.11057937 0.00000006 Total force = 0.193181 Total SCF correction = 0.000234 Constrained forces (Ry/au): atom 1 type 1 force = -0.00115694 0.00069982 -0.00000001 atom 2 type 1 force = 0.00525399 0.00116689 -0.00000001 atom 3 type 1 force = 0.00062021 -0.00189570 0.00469295 atom 4 type 1 force = 0.00069006 -0.00113591 0.00661419 atom 5 type 1 force = 0.00062022 -0.00189571 -0.00469295 atom 6 type 1 force = 0.00069005 -0.00113592 -0.00661419 atom 7 type 2 force = -0.00146014 0.00124260 0.00000000 atom 8 type 2 force = -0.00252093 0.00084481 0.00000000 atom 9 type 2 force = -0.00137342 0.00124124 0.00000001 atom 10 type 2 force = -0.00136310 0.00086786 0.00000001 Total force = 0.013806 Entering Dynamics: iteration = 6 = 0.93469460 ATOMIC_POSITIONS (angstrom) H -2.141897503 2.264747473 -0.000000466 H 2.123422928 2.228191307 -0.000001333 H -1.774087772 -1.726646807 1.220212631 H 1.778320810 -1.698194642 1.205943167 H -1.774089529 -1.726648925 -1.220209805 H 1.778321468 -1.698196707 -1.205941932 Si -1.082310487 1.153709742 -0.000001086 Si 1.083480612 1.102869781 -0.000001414 Si -1.116625309 -1.080870323 0.000000384 Si 1.125464783 -1.019004898 -0.000000144 MEAN-FORCE ESTIMATE -0.019904 -0.052823 -0.031226 second order wave-functions extrapolation Check: negative starting charge= -0.006047 second order charge density extrapolation Check: negative starting charge= -0.006068 total cpu time spent up to now is 11.18 secs per-process dynamical memory: 10.6 Mb 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 = 9.54E-08, avg # of iterations = 1.0 total cpu time spent up to now is 11.24 secs total energy = -37.91058168 Ry Harris-Foulkes estimate = -37.91059303 Ry estimated scf accuracy < 0.00002129 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 9.68E-08, avg # of iterations = 3.0 total cpu time spent up to now is 11.27 secs total energy = -37.91058715 Ry Harris-Foulkes estimate = -37.91058984 Ry estimated scf accuracy < 0.00000731 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 3.32E-08, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.209525E-05 0.521502E-04 88 2.000000 -2.000000 2.000000 -0.209427E-05 0.521524E-04 89 2.000000 2.000000 -2.000000 0.402630E-05 -0.794060E-04 90 2.000000 2.000000 2.000000 0.402483E-05 -0.794035E-04 total cpu time spent up to now is 11.29 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -13.0677 -10.2658 -10.0928 -8.3218 -7.3899 -6.4882 -5.4971 -5.1206 -4.8742 -4.8117 -3.1051 ! total energy = -37.91058837 Ry Harris-Foulkes estimate = -37.91058836 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 = -0.00089804 0.00039465 -0.00000001 atom 2 type 1 force = 0.00382305 -0.00031432 -0.00000001 atom 3 type 1 force = 0.00125409 -0.00121613 0.00337501 atom 4 type 1 force = -0.00034790 -0.00004946 0.00464423 atom 5 type 1 force = 0.00125410 -0.00121614 -0.00337500 atom 6 type 1 force = -0.00034791 -0.00004946 -0.00464422 atom 7 type 2 force = -0.00065284 0.04271321 -0.00000003 atom 8 type 2 force = -0.00375654 0.11539946 -0.00000007 atom 9 type 2 force = -0.06634537 -0.04305397 0.00000005 atom 10 type 2 force = 0.06601735 -0.11260783 0.00000006 Total force = 0.196311 Total SCF correction = 0.000063 Constrained forces (Ry/au): atom 1 type 1 force = -0.00089804 0.00039465 -0.00000001 atom 2 type 1 force = 0.00382305 -0.00031432 -0.00000001 atom 3 type 1 force = 0.00125409 -0.00121613 0.00337501 atom 4 type 1 force = -0.00034790 -0.00004946 0.00464423 atom 5 type 1 force = 0.00125410 -0.00121614 -0.00337500 atom 6 type 1 force = -0.00034791 -0.00004946 -0.00464422 atom 7 type 2 force = -0.00129762 0.00072494 0.00000000 atom 8 type 2 force = -0.00148306 0.00049790 0.00000000 atom 9 type 2 force = -0.00098129 0.00072008 0.00000001 atom 10 type 2 force = -0.00097543 0.00050794 0.00000001 Total force = 0.009762 Entering Dynamics: iteration = 7 = 0.87726560 ATOMIC_POSITIONS (angstrom) H -2.143325243 2.265799482 -0.000000477 H 2.127983754 2.229104645 -0.000001344 H -1.773478741 -1.728282526 1.224215655 H 1.778718595 -1.698982571 1.211408134 H -1.773480489 -1.728284652 -1.224212823 H 1.778719243 -1.698984643 -1.211406898 Si -1.084065657 1.154547675 -0.000001088 Si 1.082262553 1.103476592 -0.000001414 Si -1.117715072 -1.080042574 0.000000393 Si 1.124381058 -1.018395425 -0.000000136 MEAN-FORCE ESTIMATE -0.020041 -0.053402 -0.031369 second order wave-functions extrapolation Check: negative starting charge= -0.006068 second order charge density extrapolation Check: negative starting charge= -0.006103 total cpu time spent up to now is 11.33 secs per-process dynamical memory: 10.6 Mb 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 total cpu time spent up to now is 11.36 secs total energy = -37.91073428 Ry Harris-Foulkes estimate = -37.91074614 Ry estimated scf accuracy < 0.00002236 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.02E-07, avg # of iterations = 4.0 total cpu time spent up to now is 11.39 secs total energy = -37.91074011 Ry Harris-Foulkes estimate = -37.91074151 Ry estimated scf accuracy < 0.00000338 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.54E-08, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.689162E-05 0.502936E-04 88 2.000000 -2.000000 2.000000 -0.689065E-05 0.502958E-04 89 2.000000 2.000000 -2.000000 -0.156700E-05 -0.790065E-04 90 2.000000 2.000000 2.000000 -0.156845E-05 -0.790039E-04 total cpu time spent up to now is 11.42 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -13.0650 -10.2569 -10.0849 -8.3092 -7.3828 -6.4817 -5.4881 -5.1152 -4.8715 -4.8141 -3.1056 ! total energy = -37.91074079 Ry Harris-Foulkes estimate = -37.91074083 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 = -0.00092484 0.00040139 -0.00000001 atom 2 type 1 force = 0.00220856 -0.00175643 -0.00000001 atom 3 type 1 force = 0.00182374 -0.00044419 0.00171064 atom 4 type 1 force = -0.00144750 0.00108723 0.00217706 atom 5 type 1 force = 0.00182375 -0.00044419 -0.00171063 atom 6 type 1 force = -0.00144751 0.00108723 -0.00217706 atom 7 type 2 force = -0.00034548 0.04270963 -0.00000003 atom 8 type 2 force = -0.00237255 0.11670376 -0.00000007 atom 9 type 2 force = -0.06748085 -0.04456655 0.00000005 atom 10 type 2 force = 0.06816267 -0.11477788 0.00000006 Total force = 0.199618 Total SCF correction = 0.000160 Constrained forces (Ry/au): atom 1 type 1 force = -0.00092484 0.00040139 -0.00000001 atom 2 type 1 force = 0.00220856 -0.00175643 -0.00000001 atom 3 type 1 force = 0.00182374 -0.00044419 0.00171064 atom 4 type 1 force = -0.00144750 0.00108723 0.00217706 atom 5 type 1 force = 0.00182375 -0.00044419 -0.00171063 atom 6 type 1 force = -0.00144751 0.00108723 -0.00217706 atom 7 type 2 force = -0.00098881 -0.00001267 0.00000000 atom 8 type 2 force = -0.00005712 0.00005523 0.00000000 atom 9 type 2 force = -0.00049422 -0.00002012 0.00000001 atom 10 type 2 force = -0.00049606 0.00004652 0.00000001 Total force = 0.006276 Entering Dynamics: iteration = 8 = 0.86624227 ATOMIC_POSITIONS (angstrom) H -2.144542991 2.266003888 -0.000000501 H 2.133121289 2.226515635 -0.000001364 H -1.770315048 -1.729600017 1.228632339 H 1.776730628 -1.697698333 1.217387857 H -1.770316769 -1.729602150 -1.228629497 H 1.776731251 -1.697700409 -1.217386618 Si -1.085855470 1.155254856 -0.000001091 Si 1.080465638 1.103994034 -0.000001411 Si -1.119059735 -1.079342298 0.000000410 Si 1.123041208 -1.017869206 -0.000000122 MEAN-FORCE ESTIMATE -0.020188 -0.053951 -0.031571 second order wave-functions extrapolation Check: negative starting charge= -0.006103 second order charge density extrapolation Check: negative starting charge= -0.006138 total cpu time spent up to now is 11.46 secs per-process dynamical memory: 10.6 Mb 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 = 1.76E-08, avg # of iterations = 4.0 total cpu time spent up to now is 11.51 secs total energy = -37.91085640 Ry Harris-Foulkes estimate = -37.91086119 Ry estimated scf accuracy < 0.00000934 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 4.24E-08, avg # of iterations = 3.0 total cpu time spent up to now is 11.55 secs total energy = -37.91085868 Ry Harris-Foulkes estimate = -37.91085990 Ry estimated scf accuracy < 0.00000328 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.49E-08, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.112402E-04 0.468303E-04 88 2.000000 -2.000000 2.000000 -0.112392E-04 0.468325E-04 89 2.000000 2.000000 -2.000000 -0.656440E-05 -0.776053E-04 90 2.000000 2.000000 2.000000 -0.656582E-05 -0.776027E-04 total cpu time spent up to now is 11.57 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -13.0621 -10.2493 -10.0793 -8.2995 -7.3756 -6.4826 -5.4863 -5.1047 -4.8654 -4.8172 -3.1055 ! total energy = -37.91085920 Ry Harris-Foulkes estimate = -37.91085921 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 = -0.00119052 0.00067817 -0.00000001 atom 2 type 1 force = 0.00112008 -0.00240110 -0.00000001 atom 3 type 1 force = 0.00199917 0.00003726 0.00038263 atom 4 type 1 force = -0.00210326 0.00178315 0.00014699 atom 5 type 1 force = 0.00199918 0.00003726 -0.00038263 atom 6 type 1 force = -0.00210328 0.00178316 -0.00014699 atom 7 type 2 force = -0.00015203 0.04250651 -0.00000003 atom 8 type 2 force = -0.00120997 0.11722615 -0.00000007 atom 9 type 2 force = -0.06781533 -0.04555693 0.00000005 atom 10 type 2 force = 0.06945597 -0.11609364 0.00000006 Total force = 0.201392 Total SCF correction = 0.000101 Constrained forces (Ry/au): atom 1 type 1 force = -0.00119052 0.00067817 -0.00000001 atom 2 type 1 force = 0.00112008 -0.00240110 -0.00000001 atom 3 type 1 force = 0.00199917 0.00003726 0.00038263 atom 4 type 1 force = -0.00210326 0.00178315 0.00014699 atom 5 type 1 force = 0.00199918 0.00003726 -0.00038263 atom 6 type 1 force = -0.00210328 0.00178316 -0.00014699 atom 7 type 2 force = -0.00079254 -0.00059919 0.00000000 atom 8 type 2 force = 0.00114906 -0.00034219 0.00000000 atom 9 type 2 force = -0.00003559 -0.00061043 0.00000001 atom 10 type 2 force = -0.00004229 -0.00036610 0.00000001 Total force = 0.005947 Entering Dynamics: iteration = 9 = 0.94662214 ATOMIC_POSITIONS (angstrom) H -2.145889026 2.265635148 -0.000000538 H 2.139091619 2.220350733 -0.000001396 H -1.764459141 -1.730660111 1.233464154 H 1.772147975 -1.694174055 1.223781056 H -1.764460817 -1.730662252 -1.233461297 H 1.772148557 -1.694176131 -1.223779814 Si -1.087810159 1.155723464 -0.000001095 Si 1.078328408 1.104325033 -0.000001403 Si -1.120600838 -1.078880078 0.000000435 Si 1.121503424 -1.017525750 -0.000000101 MEAN-FORCE ESTIMATE -0.020324 -0.054435 -0.031772 second order wave-functions extrapolation Check: negative starting charge= -0.006138 second order charge density extrapolation Check: negative starting charge= -0.006176 total cpu time spent up to now is 11.61 secs per-process dynamical memory: 10.6 Mb 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 = 1.69E-08, avg # of iterations = 3.0 total cpu time spent up to now is 11.66 secs total energy = -37.91097694 Ry Harris-Foulkes estimate = -37.91097912 Ry estimated scf accuracy < 0.00000445 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.02E-08, avg # of iterations = 3.0 total cpu time spent up to now is 11.69 secs total energy = -37.91097788 Ry Harris-Foulkes estimate = -37.91097835 Ry estimated scf accuracy < 0.00000121 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 5.51E-09, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.150535E-04 0.417836E-04 88 2.000000 -2.000000 2.000000 -0.150526E-04 0.417860E-04 89 2.000000 2.000000 -2.000000 -0.109977E-04 -0.751817E-04 90 2.000000 2.000000 2.000000 -0.109991E-04 -0.751790E-04 total cpu time spent up to now is 11.72 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -13.0597 -10.2442 -10.0761 -8.2934 -7.3693 -6.4921 -5.4931 -5.0904 -4.8574 -4.8203 -3.1050 ! total energy = -37.91097810 Ry Harris-Foulkes estimate = -37.91097811 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 = -0.00156288 0.00107492 -0.00000001 atom 2 type 1 force = 0.00047926 -0.00231697 -0.00000001 atom 3 type 1 force = 0.00176233 0.00026481 -0.00066531 atom 4 type 1 force = -0.00224543 0.00191128 -0.00135938 atom 5 type 1 force = 0.00176235 0.00026481 0.00066532 atom 6 type 1 force = -0.00224545 0.00191129 0.00135939 atom 7 type 2 force = 0.00011818 0.04228459 -0.00000003 atom 8 type 2 force = -0.00041688 0.11709352 -0.00000007 atom 9 type 2 force = -0.06743035 -0.04607619 0.00000005 atom 10 type 2 force = 0.06977887 -0.11641206 0.00000006 Total force = 0.201562 Total SCF correction = 0.000079 Constrained forces (Ry/au): atom 1 type 1 force = -0.00156288 0.00107492 -0.00000001 atom 2 type 1 force = 0.00047926 -0.00231697 -0.00000001 atom 3 type 1 force = 0.00176233 0.00026481 -0.00066531 atom 4 type 1 force = -0.00224543 0.00191128 -0.00135938 atom 5 type 1 force = 0.00176235 0.00026481 0.00066532 atom 6 type 1 force = -0.00224545 0.00191129 0.00135939 atom 7 type 2 force = -0.00051657 -0.00097179 0.00000000 atom 8 type 2 force = 0.00197711 -0.00056012 0.00000000 atom 9 type 2 force = 0.00029997 -0.00098377 0.00000001 atom 10 type 2 force = 0.00028931 -0.00059446 0.00000000 Total force = 0.006667 Entering Dynamics: iteration = 10 = 0.97644919 ATOMIC_POSITIONS (angstrom) H -2.147810172 2.265001855 -0.000000593 H 2.146097470 2.210272030 -0.000001443 H -1.755634549 -1.731455121 1.238464252 H 1.764560225 -1.688124590 1.230213402 H -1.755636157 -1.731457268 -1.238461373 H 1.764560744 -1.688126661 -1.230212154 Si -1.089901093 1.155763182 -0.000001099 Si 1.076201177 1.104385363 -0.000001390 Si -1.122270505 -1.078846705 0.000000470 Si 1.119832861 -1.017456085 -0.000000072 MEAN-FORCE ESTIMATE -0.020443 -0.054835 -0.031934 second order wave-functions extrapolation Check: negative starting charge= -0.006176 second order charge density extrapolation Check: negative starting charge= -0.006212 total cpu time spent up to now is 11.76 secs per-process dynamical memory: 10.6 Mb 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 = 1.19E-08, avg # of iterations = 3.0 total cpu time spent up to now is 11.81 secs total energy = -37.91109586 Ry Harris-Foulkes estimate = -37.91109739 Ry estimated scf accuracy < 0.00000340 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.54E-08, avg # of iterations = 3.0 total cpu time spent up to now is 11.84 secs total energy = -37.91109645 Ry Harris-Foulkes estimate = -37.91109673 Ry estimated scf accuracy < 0.00000077 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 3.48E-09, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.183345E-04 0.349631E-04 88 2.000000 -2.000000 2.000000 -0.183336E-04 0.349654E-04 89 2.000000 2.000000 -2.000000 -0.145665E-04 -0.716192E-04 90 2.000000 2.000000 2.000000 -0.145678E-04 -0.716165E-04 total cpu time spent up to now is 11.86 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -13.0566 -10.2415 -10.0745 -8.2902 -7.3626 -6.5113 -5.5096 -5.0713 -4.8510 -4.8180 -3.1026 ! total energy = -37.91109657 Ry Harris-Foulkes estimate = -37.91109658 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 = -0.00179385 0.00133730 -0.00000001 atom 2 type 1 force = 0.00041092 -0.00142685 -0.00000001 atom 3 type 1 force = 0.00108059 0.00012727 -0.00125306 atom 4 type 1 force = -0.00175539 0.00139434 -0.00212522 atom 5 type 1 force = 0.00108060 0.00012727 0.00125307 atom 6 type 1 force = -0.00175540 0.00139434 0.00212523 atom 7 type 2 force = 0.00028014 0.04230795 -0.00000003 atom 8 type 2 force = -0.00027831 0.11618826 -0.00000007 atom 9 type 2 force = -0.06614103 -0.04592159 0.00000005 atom 10 type 2 force = 0.06887174 -0.11552830 0.00000006 Total force = 0.199738 Total SCF correction = 0.000084 Constrained forces (Ry/au): atom 1 type 1 force = -0.00179385 0.00133730 -0.00000001 atom 2 type 1 force = 0.00041092 -0.00142685 -0.00000001 atom 3 type 1 force = 0.00108059 0.00012727 -0.00125306 atom 4 type 1 force = -0.00175539 0.00139434 -0.00212522 atom 5 type 1 force = 0.00108060 0.00012727 0.00125307 atom 6 type 1 force = -0.00175540 0.00139434 0.00212523 atom 7 type 2 force = -0.00034571 -0.00089729 0.00000000 atom 8 type 2 force = 0.00212233 -0.00055660 0.00000000 atom 9 type 2 force = 0.00048232 -0.00090928 0.00000000 atom 10 type 2 force = 0.00047360 -0.00059051 0.00000000 Total force = 0.006259 Entering Dynamics: iteration = 11 = 0.97458463 ATOMIC_POSITIONS (angstrom) H -2.150885174 2.264787727 -0.000000663 H 2.153431637 2.197370066 -0.000001504 H -1.744828543 -1.731927559 1.242103619 H 1.754412339 -1.679986036 1.234506363 H -1.744830062 -1.731929713 -1.242100709 H 1.754412777 -1.679988096 -1.234505105 Si -1.091892245 1.155100428 -0.000001103 Si 1.075187801 1.103948140 -0.000001373 Si -1.123552853 -1.079519650 0.000000513 Si 1.118544324 -1.017899307 -0.000000037 MEAN-FORCE ESTIMATE -0.020540 -0.055131 -0.032024 second order wave-functions extrapolation Check: negative starting charge= -0.006212 second order charge density extrapolation Check: negative starting charge= -0.006223 negative rho (up, down): 0.215E-07 0.000E+00 total cpu time spent up to now is 11.90 secs per-process dynamical memory: 10.6 Mb 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 = 2.03E-08, avg # of iterations = 3.0 total cpu time spent up to now is 11.96 secs total energy = -37.91116374 Ry Harris-Foulkes estimate = -37.91116644 Ry estimated scf accuracy < 0.00000584 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.65E-08, avg # of iterations = 3.0 total cpu time spent up to now is 11.99 secs total energy = -37.91116488 Ry Harris-Foulkes estimate = -37.91116543 Ry estimated scf accuracy < 0.00000151 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 6.88E-09, avg # of iterations = 3.0 total cpu time spent up to now is 12.02 secs total energy = -37.91116515 Ry Harris-Foulkes estimate = -37.91116515 Ry estimated scf accuracy < 0.00000010 Ry iteration # 4 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 4.55E-10, avg # of iterations = 2.0 87 2.000000 -2.000000 -2.000000 -0.198676E-04 0.275583E-04 88 2.000000 -2.000000 2.000000 -0.198667E-04 0.275608E-04 89 2.000000 2.000000 -2.000000 -0.158899E-04 -0.674680E-04 90 2.000000 2.000000 2.000000 -0.158911E-04 -0.674651E-04 total cpu time spent up to now is 12.05 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -13.0538 -10.2444 -10.0757 -8.2928 -7.3577 -6.5407 -5.5370 -5.0519 -4.8512 -4.8074 -3.0980 ! total energy = -37.91116515 Ry Harris-Foulkes estimate = -37.91116515 Ry estimated scf accuracy < 6.6E-09 Ry convergence has been achieved in 4 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00144058 0.00098239 -0.00000001 atom 2 type 1 force = 0.00106726 0.00027069 -0.00000001 atom 3 type 1 force = -0.00008486 -0.00047563 -0.00098658 atom 4 type 1 force = -0.00037397 -0.00008167 -0.00135893 atom 5 type 1 force = -0.00008485 -0.00047563 0.00098659 atom 6 type 1 force = -0.00037399 -0.00008167 0.00135893 atom 7 type 2 force = 0.00054001 0.04301081 -0.00000003 atom 8 type 2 force = -0.00150662 0.11459200 -0.00000007 atom 9 type 2 force = -0.06397065 -0.04486424 0.00000005 atom 10 type 2 force = 0.06622824 -0.11287704 0.00000006 Total force = 0.195517 Total SCF correction = 0.000065 Constrained forces (Ry/au): atom 1 type 1 force = -0.00144058 0.00098239 -0.00000001 atom 2 type 1 force = 0.00106726 0.00027069 -0.00000001 atom 3 type 1 force = -0.00008486 -0.00047563 -0.00098658 atom 4 type 1 force = -0.00037397 -0.00008167 -0.00135893 atom 5 type 1 force = -0.00008485 -0.00047563 0.00098659 atom 6 type 1 force = -0.00037399 -0.00008167 0.00135893 atom 7 type 2 force = -0.00007009 -0.00005005 0.00000000 atom 8 type 2 force = 0.00083511 -0.00001097 0.00000000 atom 9 type 2 force = 0.00026342 -0.00005478 0.00000000 atom 10 type 2 force = 0.00026254 -0.00002267 0.00000000 Total force = 0.003391 Damped Dynamics: convergence achieved in 12 steps End of damped dynamics calculation Final energy = -37.9111651524 Ry new unit-cell volume = 2744.00000 a.u.^3 ( 406.61884 Ang^3 ) 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 -2.150885174 2.264787727 -0.000000663 H 2.153431637 2.197370066 -0.000001504 H -1.744828543 -1.731927559 1.242103619 H 1.754412339 -1.679986036 1.234506363 H -1.744830062 -1.731929713 -1.242100709 H 1.754412777 -1.679988096 -1.234505105 Si -1.091892245 1.155100428 -0.000001103 Si 1.075187801 1.103948140 -0.000001373 Si -1.123552853 -1.079519650 0.000000513 Si 1.118544324 -1.017899307 -0.000000037 MEAN-FORCE ESTIMATE -0.020616 -0.055299 -0.032009 adiabatic switch of the system to the new coarse-grained positions second order wave-functions extrapolation charge density from previous step total cpu time spent up to now is 12.07 secs per-process dynamical memory: 10.6 Mb 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 = 1.31E-09, avg # of iterations = 5.0 87 2.000000 -2.000000 -2.000000 -0.198666E-04 0.275636E-04 88 2.000000 -2.000000 2.000000 -0.198657E-04 0.275661E-04 89 2.000000 2.000000 -2.000000 -0.158922E-04 -0.674710E-04 90 2.000000 2.000000 2.000000 -0.158934E-04 -0.674681E-04 total cpu time spent up to now is 12.14 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -13.0536 -10.2444 -10.0756 -8.2928 -7.3576 -6.5406 -5.5369 -5.0517 -4.8512 -4.8073 -3.0979 ! total energy = -37.91116514 Ry Harris-Foulkes estimate = -37.91116516 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 = -0.00144524 0.00098313 -0.00000001 atom 2 type 1 force = 0.00108170 0.00027496 -0.00000001 atom 3 type 1 force = -0.00008403 -0.00047597 -0.00099497 atom 4 type 1 force = -0.00037018 -0.00008471 -0.00135770 atom 5 type 1 force = -0.00008402 -0.00047597 0.00099498 atom 6 type 1 force = -0.00037019 -0.00008471 0.00135771 atom 7 type 2 force = 0.00052695 0.04300870 -0.00000003 atom 8 type 2 force = -0.00151116 0.11460492 -0.00000007 atom 9 type 2 force = -0.06397432 -0.04485588 0.00000005 atom 10 type 2 force = 0.06623048 -0.11289447 0.00000006 Total force = 0.195534 Total SCF correction = 0.000151 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 = -0.00144524 0.00098313 -0.00000001 atom 2 type 1 force = 0.00108170 0.00027496 -0.00000001 atom 3 type 1 force = -0.00008403 -0.00047597 -0.00099497 atom 4 type 1 force = -0.00037018 -0.00008471 -0.00135770 atom 5 type 1 force = -0.00008402 -0.00047597 0.00099498 atom 6 type 1 force = -0.00037019 -0.00008471 0.00135771 atom 7 type 2 force = -0.00007593 0.00045685 0.00000000 atom 8 type 2 force = 0.00082933 0.00006262 0.00000000 atom 9 type 2 force = 0.00053498 -0.00054767 0.00000000 atom 10 type 2 force = -0.00001642 -0.00010853 0.00000000 Total force = 0.003497 ATOMIC_POSITIONS (angstrom) H -2.151073970 2.264916157 -0.000000665 H 2.153572943 2.197405985 -0.000001505 H -1.744839519 -1.731989737 1.241973643 H 1.754363981 -1.679997102 1.234329002 H -1.744841038 -1.731991891 -1.241970731 H 1.754364418 -1.679999162 -1.234327743 Si -1.091693355 1.169897947 -0.000001113 Si 1.075250747 1.106177778 -0.000001375 Si -1.115507987 -1.094104114 0.000000522 Si 1.110403781 -1.020359860 -0.000000033 kinetic energy (Ekin) = 0.00000000 Ry temperature = 0.00000000 K Ekin + Etot (const) = -37.91116514 Ry MEAN-FORCE ESTIMATE -0.186337 -1.415545 -0.990053 Check: negative starting charge= -0.006223 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.006210 negative rho (up, down): 0.290E-06 0.000E+00 total cpu time spent up to now is 12.17 secs per-process dynamical memory: 10.6 Mb 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 12.21 secs total energy = -37.91199778 Ry Harris-Foulkes estimate = -37.91203438 Ry estimated scf accuracy < 0.00011562 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 5.26E-07, avg # of iterations = 2.0 total cpu time spent up to now is 12.24 secs total energy = -37.91200973 Ry Harris-Foulkes estimate = -37.91201087 Ry estimated scf accuracy < 0.00001740 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 7.91E-08, avg # of iterations = 1.0 total cpu time spent up to now is 12.27 secs total energy = -37.91201076 Ry Harris-Foulkes estimate = -37.91201056 Ry estimated scf accuracy < 0.00000377 Ry iteration # 4 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.71E-08, avg # of iterations = 2.0 total cpu time spent up to now is 12.30 secs total energy = -37.91201102 Ry Harris-Foulkes estimate = -37.91201111 Ry estimated scf accuracy < 0.00000028 Ry iteration # 5 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.26E-09, avg # of iterations = 3.0 total cpu time spent up to now is 12.33 secs total energy = -37.91201106 Ry Harris-Foulkes estimate = -37.91201109 Ry estimated scf accuracy < 0.00000013 Ry iteration # 6 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 5.86E-10, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.182196E-04 0.225538E-04 88 2.000000 -2.000000 2.000000 -0.182187E-04 0.225562E-04 89 2.000000 2.000000 -2.000000 -0.146406E-04 -0.697766E-04 90 2.000000 2.000000 2.000000 -0.146418E-04 -0.697737E-04 total cpu time spent up to now is 12.36 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -13.0336 -10.2120 -10.1096 -8.3138 -7.3601 -6.5468 -5.5337 -5.0438 -4.8607 -4.7988 -3.0864 ! total energy = -37.91201108 Ry Harris-Foulkes estimate = -37.91201108 Ry estimated scf accuracy < 6.2E-09 Ry convergence has been achieved in 6 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00490806 0.00525951 -0.00000001 atom 2 type 1 force = 0.00190846 0.00050957 -0.00000001 atom 3 type 1 force = -0.00026365 -0.00147711 -0.00005268 atom 4 type 1 force = -0.00097713 0.00033487 -0.00209536 atom 5 type 1 force = -0.00026364 -0.00147711 0.00005269 atom 6 type 1 force = -0.00097715 0.00033487 0.00209537 atom 7 type 2 force = 0.00409206 0.02457992 -0.00000002 atom 8 type 2 force = -0.00236213 0.11156507 -0.00000007 atom 9 type 2 force = -0.07153189 -0.02952089 0.00000004 atom 10 type 2 force = 0.07528313 -0.11010869 0.00000006 Total force = 0.192156 Total SCF correction = 0.000071 Entering Dynamics: iteration = 2 time = 0.0015 pico-seconds Constrained forces (Ry/au): atom 1 type 1 force = -0.00490806 0.00525951 -0.00000001 atom 2 type 1 force = 0.00190846 0.00050957 -0.00000001 atom 3 type 1 force = -0.00026365 -0.00147711 -0.00005268 atom 4 type 1 force = -0.00097713 0.00033487 -0.00209536 atom 5 type 1 force = -0.00026364 -0.00147711 0.00005269 atom 6 type 1 force = -0.00097715 0.00033487 0.00209537 atom 7 type 2 force = 0.00381997 -0.00128663 0.00000000 atom 8 type 2 force = -0.00050989 -0.00048405 0.00000000 atom 9 type 2 force = 0.00110003 -0.00125708 0.00000000 atom 10 type 2 force = 0.00107105 -0.00045685 0.00000000 Total force = 0.009590 ATOMIC_POSITIONS (angstrom) H -2.151903921 2.265731653 -0.000000668 H 2.153963558 2.197508472 -0.000001508 H -1.744884938 -1.732244874 1.241836784 H 1.754187977 -1.679964423 1.233877917 H -1.744886453 -1.732247028 -1.241833870 H 1.754188411 -1.679966482 -1.233876657 Si -1.090995586 1.184514433 -0.000001125 Si 1.075247347 1.108328306 -0.000001376 Si -1.107283384 -1.108838650 0.000000532 Si 1.102366991 -1.022865405 -0.000000029 kinetic energy (Ekin) = 0.00415771 Ry temperature = 54.70414814 K Ekin + Etot (const) = -37.90785337 Ry MEAN-FORCE ESTIMATE -0.128536 -0.962374 -0.672102 first order wave-functions extrapolation Check: negative starting charge= -0.006210 first order charge density extrapolation Check: negative starting charge= -0.006200 total cpu time spent up to now is 12.39 secs per-process dynamical memory: 10.6 Mb 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 = 2.54E-09, avg # of iterations = 3.0 total cpu time spent up to now is 12.45 secs total energy = -37.91169581 Ry Harris-Foulkes estimate = -37.91169592 Ry estimated scf accuracy < 0.00000056 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.55E-09, avg # of iterations = 3.0 total cpu time spent up to now is 12.48 secs total energy = -37.91169588 Ry Harris-Foulkes estimate = -37.91169588 Ry estimated scf accuracy < 0.00000013 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 5.92E-10, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.169741E-04 0.179018E-04 88 2.000000 -2.000000 2.000000 -0.169732E-04 0.179043E-04 89 2.000000 2.000000 -2.000000 -0.135792E-04 -0.722276E-04 90 2.000000 2.000000 2.000000 -0.135804E-04 -0.722247E-04 total cpu time spent up to now is 12.50 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -13.0161 -10.1878 -10.1368 -8.3325 -7.3608 -6.5540 -5.5305 -5.0424 -4.9080 -4.7456 -3.0757 ! total energy = -37.91169590 Ry Harris-Foulkes estimate = -37.91169589 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 = -0.00800816 0.00908639 -0.00000001 atom 2 type 1 force = 0.00263764 0.00064223 -0.00000001 atom 3 type 1 force = -0.00039966 -0.00238548 0.00081699 atom 4 type 1 force = -0.00152072 0.00068469 -0.00268433 atom 5 type 1 force = -0.00039965 -0.00238549 -0.00081697 atom 6 type 1 force = -0.00152074 0.00068470 0.00268433 atom 7 type 2 force = 0.00707143 0.00795722 -0.00000002 atom 8 type 2 force = -0.00284346 0.10868158 -0.00000007 atom 9 type 2 force = -0.07970922 -0.01582142 0.00000003 atom 10 type 2 force = 0.08469253 -0.10714442 0.00000005 Total force = 0.193331 Total SCF correction = 0.000079 Entering Dynamics: iteration = 3 time = 0.0022 pico-seconds Constrained forces (Ry/au): atom 1 type 1 force = -0.00800816 0.00908639 -0.00000001 atom 2 type 1 force = 0.00263764 0.00064223 -0.00000001 atom 3 type 1 force = -0.00039966 -0.00238548 0.00081699 atom 4 type 1 force = -0.00152072 0.00068469 -0.00268433 atom 5 type 1 force = -0.00039965 -0.00238549 -0.00081697 atom 6 type 1 force = -0.00152074 0.00068470 0.00268433 atom 7 type 2 force = 0.00699812 -0.00236527 -0.00000001 atom 8 type 2 force = -0.00144981 -0.00083807 0.00000000 atom 9 type 2 force = 0.00186259 -0.00232797 0.00000000 atom 10 type 2 force = 0.00180039 -0.00079572 0.00000000 Total force = 0.016038 ATOMIC_POSITIONS (angstrom) H -2.153780003 2.267734134 -0.000000672 H 2.154698736 2.197694854 -0.000001512 H -1.744982566 -1.732811634 1.241806651 H 1.753813317 -1.679842301 1.233076170 H -1.744984077 -1.732813790 -1.241803733 H 1.753813745 -1.679844359 -1.233074908 Si -1.089383710 1.198810745 -0.000001137 Si 1.075054745 1.110354303 -0.000001376 Si -1.098777678 -1.123864637 0.000000542 Si 1.094527492 -1.025461314 -0.000000024 kinetic energy (Ekin) = 0.00420288 Ry temperature = 55.29841143 K Ekin + Etot (const) = -37.90749303 Ry MEAN-FORCE ESTIMATE -0.097692 -0.735472 -0.514271 second order wave-functions extrapolation Check: negative starting charge= -0.006200 second order charge density extrapolation Check: negative starting charge= -0.006193 total cpu time spent up to now is 12.53 secs per-process dynamical memory: 10.6 Mb 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 = 6.11E-09, avg # of iterations = 4.0 total cpu time spent up to now is 12.59 secs total energy = -37.91035787 Ry Harris-Foulkes estimate = -37.91035944 Ry estimated scf accuracy < 0.00000298 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.35E-08, avg # of iterations = 3.0 total cpu time spent up to now is 12.62 secs total energy = -37.91035863 Ry Harris-Foulkes estimate = -37.91035901 Ry estimated scf accuracy < 0.00000104 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 4.75E-09, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.164447E-04 0.137212E-04 88 2.000000 -2.000000 2.000000 -0.164438E-04 0.137236E-04 89 2.000000 2.000000 -2.000000 -0.129174E-04 -0.749326E-04 90 2.000000 2.000000 2.000000 -0.129187E-04 -0.749297E-04 total cpu time spent up to now is 12.65 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -13.0022 -10.1976 -10.1306 -8.3472 -7.3595 -6.5628 -5.5282 -5.0489 -4.9523 -4.6879 -3.0668 ! total energy = -37.91035879 Ry Harris-Foulkes estimate = -37.91035879 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 = -0.01025802 0.01201231 -0.00000001 atom 2 type 1 force = 0.00319444 0.00060145 -0.00000001 atom 3 type 1 force = -0.00044695 -0.00317980 0.00153175 atom 4 type 1 force = -0.00196550 0.00092969 -0.00308136 atom 5 type 1 force = -0.00044694 -0.00317980 -0.00153174 atom 6 type 1 force = -0.00196551 0.00092969 0.00308137 atom 7 type 2 force = 0.00864635 -0.00643643 -0.00000001 atom 8 type 2 force = -0.00255771 0.10600286 -0.00000007 atom 9 type 2 force = -0.08856624 -0.00377263 0.00000003 atom 10 type 2 force = 0.09436608 -0.10390735 0.00000005 Total force = 0.198073 Total SCF correction = 0.000062 Entering Dynamics: iteration = 4 time = 0.0029 pico-seconds Constrained forces (Ry/au): atom 1 type 1 force = -0.01025802 0.01201231 -0.00000001 atom 2 type 1 force = 0.00319444 0.00060145 -0.00000001 atom 3 type 1 force = -0.00044695 -0.00317980 0.00153175 atom 4 type 1 force = -0.00196550 0.00092969 -0.00308136 atom 5 type 1 force = -0.00044694 -0.00317980 -0.00153174 atom 6 type 1 force = -0.00196551 0.00092969 0.00308137 atom 7 type 2 force = 0.00865995 -0.00307529 -0.00000001 atom 8 type 2 force = -0.00158202 -0.00101276 0.00000000 atom 9 type 2 force = 0.00245316 -0.00304954 0.00000000 atom 10 type 2 force = 0.00235739 -0.00097595 0.00000000 Total force = 0.020583 ATOMIC_POSITIONS (angstrom) H -2.156996123 2.271305821 -0.000000677 H 2.155851214 2.197959807 -0.000001518 H -1.745138580 -1.733793781 1.241976616 H 1.753181897 -1.679598730 1.231871895 H -1.745140086 -1.733795939 -1.241973691 H 1.753182318 -1.679600787 -1.231870629 Si -1.086640592 1.212696842 -0.000001151 Si 1.074655604 1.112234331 -0.000001377 Si -1.089911432 -1.139278720 0.000000553 Si 1.086955780 -1.028172841 -0.000000019 kinetic energy (Ekin) = 0.00433788 Ry temperature = 57.07463359 K Ekin + Etot (const) = -37.90602092 Ry MEAN-FORCE ESTIMATE -0.077818 -0.599079 -0.420530 second order wave-functions extrapolation Check: negative starting charge= -0.006193 second order charge density extrapolation Check: negative starting charge= -0.006189 total cpu time spent up to now is 12.68 secs per-process dynamical memory: 10.6 Mb 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 = 9.85E-10, avg # of iterations = 4.0 total cpu time spent up to now is 12.74 secs total energy = -37.90813499 Ry Harris-Foulkes estimate = -37.90813530 Ry estimated scf accuracy < 0.00000063 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.86E-09, avg # of iterations = 3.0 total cpu time spent up to now is 12.77 secs total energy = -37.90813512 Ry Harris-Foulkes estimate = -37.90813519 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 = 3.0 87 2.000000 -2.000000 -2.000000 -0.169193E-04 0.101841E-04 88 2.000000 -2.000000 2.000000 -0.169184E-04 0.101865E-04 89 2.000000 2.000000 -2.000000 -0.127556E-04 -0.779409E-04 90 2.000000 2.000000 2.000000 -0.127568E-04 -0.779380E-04 total cpu time spent up to now is 12.80 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.9918 -10.2285 -10.1019 -8.3565 -7.3559 -6.5723 -5.5260 -5.0666 -4.9876 -4.6279 -3.0599 ! total energy = -37.90813515 Ry Harris-Foulkes estimate = -37.90813515 Ry estimated scf accuracy < 7.0E-09 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.01126374 0.01366725 -0.00000001 atom 2 type 1 force = 0.00353563 0.00036620 -0.00000001 atom 3 type 1 force = -0.00038936 -0.00382432 0.00206669 atom 4 type 1 force = -0.00226820 0.00105763 -0.00323476 atom 5 type 1 force = -0.00038936 -0.00382433 -0.00206668 atom 6 type 1 force = -0.00226822 0.00105764 0.00323477 atom 7 type 2 force = 0.00819835 -0.01836226 0.00000000 atom 8 type 2 force = -0.00129718 0.10351971 -0.00000006 atom 9 type 2 force = -0.09816904 0.00670569 0.00000002 atom 10 type 2 force = 0.10431113 -0.10036320 0.00000004 Total force = 0.205319 Total SCF correction = 0.000043 Entering Dynamics: iteration = 5 time = 0.0036 pico-seconds Constrained forces (Ry/au): atom 1 type 1 force = -0.01126374 0.01366725 -0.00000001 atom 2 type 1 force = 0.00353563 0.00036620 -0.00000001 atom 3 type 1 force = -0.00038936 -0.00382432 0.00206669 atom 4 type 1 force = -0.00226820 0.00105763 -0.00323476 atom 5 type 1 force = -0.00038936 -0.00382433 -0.00206668 atom 6 type 1 force = -0.00226822 0.00105764 0.00323477 atom 7 type 2 force = 0.00821936 -0.00325456 -0.00000001 atom 8 type 2 force = -0.00069649 -0.00100962 0.00000000 atom 9 type 2 force = 0.00281926 -0.00324656 0.00000000 atom 10 type 2 force = 0.00270112 -0.00098932 0.00000000 Total force = 0.022456 ATOMIC_POSITIONS (angstrom) H -2.161683661 2.276662905 -0.000000683 H 2.157465563 2.198272596 -0.000001525 H -1.745345458 -1.735275512 1.242416559 H 1.752254174 -1.679216999 1.230245053 H -1.745346958 -1.735277674 -1.242413626 H 1.752254587 -1.679219053 -1.230243783 Si -1.082823761 1.226151672 -0.000001166 Si 1.074165550 1.113970099 -0.000001377 Si -1.080634111 -1.155108615 0.000000564 Si 1.079694076 -1.031003419 -0.000000014 kinetic energy (Ekin) = 0.00460295 Ry temperature = 60.56232255 K Ekin + Etot (const) = -37.90353220 Ry MEAN-FORCE ESTIMATE -0.063589 -0.507944 -0.358870 calculation of the mean force second order wave-functions extrapolation charge density from previous step total cpu time spent up to now is 12.82 secs per-process dynamical memory: 10.6 Mb 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 12.87 secs total energy = -37.90343045 Ry Harris-Foulkes estimate = -37.90804256 Ry estimated scf accuracy < 0.00888771 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 4.04E-05, avg # of iterations = 2.0 total cpu time spent up to now is 12.90 secs total energy = -37.90505202 Ry Harris-Foulkes estimate = -37.90516947 Ry estimated scf accuracy < 0.00027811 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.26E-06, avg # of iterations = 3.0 total cpu time spent up to now is 12.93 secs total energy = -37.90511139 Ry Harris-Foulkes estimate = -37.90511609 Ry estimated scf accuracy < 0.00002628 Ry iteration # 4 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 2.0 total cpu time spent up to now is 12.96 secs total energy = -37.90511462 Ry Harris-Foulkes estimate = -37.90511462 Ry estimated scf accuracy < 0.00000548 Ry iteration # 5 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.49E-08, avg # of iterations = 2.0 total cpu time spent up to now is 12.99 secs total energy = -37.90511513 Ry Harris-Foulkes estimate = -37.90511510 Ry estimated scf accuracy < 0.00000058 Ry iteration # 6 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.64E-09, avg # of iterations = 2.0 87 2.000000 -2.000000 -2.000000 -0.185126E-04 0.720058E-05 88 2.000000 -2.000000 2.000000 -0.185118E-04 0.720305E-05 89 2.000000 2.000000 -2.000000 -0.131857E-04 -0.812233E-04 90 2.000000 2.000000 2.000000 -0.131870E-04 -0.812204E-04 total cpu time spent up to now is 13.02 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.9848 -10.2621 -10.0693 -8.3605 -7.3502 -6.5829 -5.5248 -5.0993 -5.0105 -4.5659 -3.0550 ! total energy = -37.90511516 Ry Harris-Foulkes estimate = -37.90511517 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 = -0.01083896 0.01391684 -0.00000001 atom 2 type 1 force = 0.00368406 -0.00003895 -0.00000001 atom 3 type 1 force = -0.00018454 -0.00429082 0.00234562 atom 4 type 1 force = -0.00241577 0.00104405 -0.00312046 atom 5 type 1 force = -0.00018453 -0.00429083 -0.00234561 atom 6 type 1 force = -0.00241578 0.00104405 0.00312047 atom 7 type 2 force = 0.00566544 -0.02772188 0.00000001 atom 8 type 2 force = 0.00081518 0.10122618 -0.00000006 atom 9 type 2 force = -0.10857796 0.01558074 0.00000002 atom 10 type 2 force = 0.11445284 -0.09646938 0.00000004 Total force = 0.214223 Total SCF correction = 0.000143 Constrained forces (Ry/au): atom 1 type 1 force = -0.01083896 0.01391684 -0.00000001 atom 2 type 1 force = 0.00368406 -0.00003895 -0.00000001 atom 3 type 1 force = -0.00018454 -0.00429082 0.00234562 atom 4 type 1 force = -0.00241577 0.00104405 -0.00312046 atom 5 type 1 force = -0.00018453 -0.00429083 -0.00234561 atom 6 type 1 force = -0.00241578 0.00104405 0.00312047 atom 7 type 2 force = 0.00564259 -0.00286858 -0.00000001 atom 8 type 2 force = 0.00107821 -0.00082448 0.00000000 atom 9 type 2 force = 0.00287626 -0.00287112 0.00000000 atom 10 type 2 force = 0.00275844 -0.00082015 0.00000000 Total force = 0.021741 Damped Dynamics Calculation Entering Dynamics: iteration = 1 ATOMIC_POSITIONS (angstrom) H -2.163099589 2.278480906 -0.000000684 H 2.157946824 2.198267508 -0.000001526 H -1.745369564 -1.735836036 1.242722974 H 1.751938595 -1.679080612 1.229837417 H -1.745371063 -1.735838198 -1.242720040 H 1.751939006 -1.679082665 -1.229836147 Si -1.082086651 1.225776941 -0.000001168 Si 1.074306400 1.113862394 -0.000001377 Si -1.080258375 -1.155483679 0.000000565 Si 1.080054420 -1.031110558 -0.000000014 MEAN-FORCE ESTIMATE 0.006213 -0.025513 -0.027904 Check: negative starting charge= -0.006189 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.006192 total cpu time spent up to now is 13.04 secs per-process dynamical memory: 10.6 Mb 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 = 4.50E-09, avg # of iterations = 4.0 total cpu time spent up to now is 13.10 secs total energy = -37.90522529 Ry Harris-Foulkes estimate = -37.90522575 Ry estimated scf accuracy < 0.00000188 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 8.56E-09, avg # of iterations = 3.0 total cpu time spent up to now is 13.13 secs total energy = -37.90522553 Ry Harris-Foulkes estimate = -37.90522561 Ry estimated scf accuracy < 0.00000053 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.41E-09, avg # of iterations = 3.0 total cpu time spent up to now is 13.16 secs total energy = -37.90522564 Ry Harris-Foulkes estimate = -37.90522561 Ry estimated scf accuracy < 0.00000012 Ry iteration # 4 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 5.44E-10, avg # of iterations = 2.0 87 2.000000 -2.000000 -2.000000 -0.194636E-04 0.761736E-05 88 2.000000 -2.000000 2.000000 -0.194627E-04 0.761982E-05 89 2.000000 2.000000 -2.000000 -0.136435E-04 -0.815101E-04 90 2.000000 2.000000 2.000000 -0.136447E-04 -0.815072E-04 total cpu time spent up to now is 13.19 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.9856 -10.2611 -10.0672 -8.3561 -7.3486 -6.5833 -5.5255 -5.0994 -5.0103 -4.5658 -3.0558 ! total energy = -37.90522566 Ry Harris-Foulkes estimate = -37.90522566 Ry estimated scf accuracy < 5.7E-09 Ry convergence has been achieved in 4 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00955062 0.01267288 -0.00000001 atom 2 type 1 force = 0.00355110 -0.00015505 -0.00000001 atom 3 type 1 force = -0.00006246 -0.00417451 0.00212773 atom 4 type 1 force = -0.00224561 0.00090426 -0.00283946 atom 5 type 1 force = -0.00006246 -0.00417452 -0.00212772 atom 6 type 1 force = -0.00224562 0.00090427 0.00283947 atom 7 type 2 force = 0.00398512 -0.02645636 0.00000001 atom 8 type 2 force = 0.00132221 0.10132391 -0.00000006 atom 9 type 2 force = -0.10883198 0.01536326 0.00000002 atom 10 type 2 force = 0.11414031 -0.09620814 0.00000004 Total force = 0.213740 Total SCF correction = 0.000044 Constrained forces (Ry/au): atom 1 type 1 force = -0.00955062 0.01267288 -0.00000001 atom 2 type 1 force = 0.00355110 -0.00015505 -0.00000001 atom 3 type 1 force = -0.00006246 -0.00417451 0.00212773 atom 4 type 1 force = -0.00224561 0.00090426 -0.00283946 atom 5 type 1 force = -0.00006246 -0.00417452 -0.00212772 atom 6 type 1 force = -0.00224562 0.00090427 0.00283947 atom 7 type 2 force = 0.00396661 -0.00233959 -0.00000001 atom 8 type 2 force = 0.00159547 -0.00064973 0.00000000 atom 9 type 2 force = 0.00257554 -0.00234065 0.00000000 atom 10 type 2 force = 0.00247805 -0.00064737 0.00000000 Total force = 0.019469 Entering Dynamics: iteration = 2 = 0.96908578 ATOMIC_POSITIONS (angstrom) H -2.167680663 2.285055871 -0.000000689 H 2.160019036 2.198047095 -0.000001532 H -1.745278388 -1.738314664 1.243817263 H 1.750719948 -1.678665845 1.228366666 H -1.745279882 -1.738316830 -1.243814321 H 1.750720351 -1.678667897 -1.228365392 Si -1.081400143 1.224882190 -0.000001174 Si 1.075852465 1.113643589 -0.000001376 Si -1.078973208 -1.156377523 0.000000568 Si 1.081300488 -1.031329984 -0.000000013 MEAN-FORCE ESTIMATE 0.008162 -0.034004 -0.037198 first order wave-functions extrapolation Check: negative starting charge= -0.006192 first order charge density extrapolation Check: negative starting charge= -0.006199 negative rho (up, down): 0.246E-05 0.000E+00 total cpu time spent up to now is 13.22 secs per-process dynamical memory: 10.6 Mb 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 = 3.19E-08, avg # of iterations = 3.0 negative rho (up, down): 0.402E-06 0.000E+00 total cpu time spent up to now is 13.28 secs total energy = -37.90553013 Ry Harris-Foulkes estimate = -37.90553141 Ry estimated scf accuracy < 0.00000874 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 13.31 secs total energy = -37.90553124 Ry Harris-Foulkes estimate = -37.90553108 Ry estimated scf accuracy < 0.00000191 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 8.70E-09, avg # of iterations = 3.0 total cpu time spent up to now is 13.34 secs total energy = -37.90553161 Ry Harris-Foulkes estimate = -37.90553141 Ry estimated scf accuracy < 0.00000046 Ry iteration # 4 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.10E-09, avg # of iterations = 2.0 87 2.000000 -2.000000 -2.000000 -0.224129E-04 0.867735E-05 88 2.000000 -2.000000 2.000000 -0.224120E-04 0.867981E-05 89 2.000000 2.000000 -2.000000 -0.149470E-04 -0.822961E-04 90 2.000000 2.000000 2.000000 -0.149482E-04 -0.822932E-04 total cpu time spent up to now is 13.36 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.9854 -10.2557 -10.0624 -8.3451 -7.3438 -6.5838 -5.5273 -5.1005 -5.0075 -4.5675 -3.0551 ! total energy = -37.90553168 Ry Harris-Foulkes estimate = -37.90553165 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 = -0.00594921 0.00909067 -0.00000001 atom 2 type 1 force = 0.00338212 -0.00029362 -0.00000001 atom 3 type 1 force = 0.00042262 -0.00369370 0.00128338 atom 4 type 1 force = -0.00165795 0.00039365 -0.00186693 atom 5 type 1 force = 0.00042263 -0.00369371 -0.00128336 atom 6 type 1 force = -0.00165796 0.00039365 0.00186694 atom 7 type 2 force = 0.00086714 -0.02288670 0.00000001 atom 8 type 2 force = 0.00103590 0.10149301 -0.00000006 atom 9 type 2 force = -0.10984552 0.01446936 0.00000002 atom 10 type 2 force = 0.11298023 -0.09527260 0.00000004 Total force = 0.212407 Total SCF correction = 0.000079 Constrained forces (Ry/au): atom 1 type 1 force = -0.00594921 0.00909067 -0.00000001 atom 2 type 1 force = 0.00338212 -0.00029362 -0.00000001 atom 3 type 1 force = 0.00042262 -0.00369370 0.00128338 atom 4 type 1 force = -0.00165795 0.00039365 -0.00186693 atom 5 type 1 force = 0.00042263 -0.00369371 -0.00128336 atom 6 type 1 force = -0.00165796 0.00039365 0.00186694 atom 7 type 2 force = 0.00084482 -0.00098774 -0.00000001 atom 8 type 2 force = 0.00129397 -0.00011121 0.00000000 atom 9 type 2 force = 0.00147484 -0.00098710 0.00000000 atom 10 type 2 force = 0.00142412 -0.00011088 0.00000000 Total force = 0.013485 Entering Dynamics: iteration = 3 = 0.98625234 ATOMIC_POSITIONS (angstrom) H -2.174402563 2.295930874 -0.000000702 H 2.164278233 2.197531677 -0.000001544 H -1.744660105 -1.743069563 1.245365486 H 1.748671349 -1.678239344 1.226118591 H -1.744661587 -1.743071737 -1.245362527 H 1.748671735 -1.678241396 -1.226117310 Si -1.081975509 1.224045587 -0.000001183 Si 1.078325579 1.113628174 -0.000001375 Si -1.077236582 -1.157210991 0.000000574 Si 1.082989453 -1.031347281 -0.000000009 MEAN-FORCE ESTIMATE 0.008859 -0.038204 -0.041834 second order wave-functions extrapolation Check: negative starting charge= -0.006199 second order charge density extrapolation Check: negative starting charge= -0.006208 total cpu time spent up to now is 13.40 secs per-process dynamical memory: 10.6 Mb 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 = 2.34E-09, avg # of iterations = 3.0 total cpu time spent up to now is 13.45 secs total energy = -37.90583339 Ry Harris-Foulkes estimate = -37.90583355 Ry estimated scf accuracy < 0.00000062 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.80E-09, avg # of iterations = 2.0 87 2.000000 -2.000000 -2.000000 -0.268330E-04 0.991516E-05 88 2.000000 -2.000000 2.000000 -0.268322E-04 0.991763E-05 89 2.000000 2.000000 -2.000000 -0.169702E-04 -0.838528E-04 90 2.000000 2.000000 2.000000 -0.169714E-04 -0.838499E-04 total cpu time spent up to now is 13.48 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.9832 -10.2461 -10.0563 -8.3300 -7.3365 -6.5833 -5.5278 -5.1006 -5.0028 -4.5723 -3.0520 ! total energy = -37.90583344 Ry Harris-Foulkes estimate = -37.90583344 Ry estimated scf accuracy < 0.00000009 Ry convergence has been achieved in 2 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00122328 0.00428294 -0.00000001 atom 2 type 1 force = 0.00299132 -0.00058360 -0.00000001 atom 3 type 1 force = 0.00117538 -0.00290051 -0.00001174 atom 4 type 1 force = -0.00080431 -0.00031582 -0.00044764 atom 5 type 1 force = 0.00117539 -0.00290052 0.00001175 atom 6 type 1 force = -0.00080432 -0.00031582 0.00044765 atom 7 type 2 force = -0.00210059 -0.01811739 0.00000001 atom 8 type 2 force = -0.00024183 0.10183115 -0.00000006 atom 9 type 2 force = -0.11143822 0.01291694 0.00000002 atom 10 type 2 force = 0.11127046 -0.09389736 0.00000004 Total force = 0.211036 Total SCF correction = 0.000178 Constrained forces (Ry/au): atom 1 type 1 force = -0.00122328 0.00428294 -0.00000001 atom 2 type 1 force = 0.00299132 -0.00058360 -0.00000001 atom 3 type 1 force = 0.00117538 -0.00290051 -0.00001174 atom 4 type 1 force = -0.00080431 -0.00031582 -0.00044764 atom 5 type 1 force = 0.00117539 -0.00290052 0.00001175 atom 6 type 1 force = -0.00080432 -0.00031582 0.00044765 atom 7 type 2 force = -0.00213792 0.00063813 0.00000000 atom 8 type 2 force = -0.00002200 0.00072675 0.00000000 atom 9 type 2 force = -0.00017268 0.00064204 0.00000000 atom 10 type 2 force = -0.00017759 0.00072641 0.00000000 Total force = 0.007558 Entering Dynamics: iteration = 4 = 0.97542402 ATOMIC_POSITIONS (angstrom) H -2.181138608 2.309220232 -0.000000724 H 2.170830624 2.196487792 -0.000001564 H -1.742925343 -1.749941719 1.246598366 H 1.746174423 -1.678222348 1.223835302 H -1.742926806 -1.749943905 -1.246595384 H 1.746174786 -1.678224402 -1.223834011 Si -1.084598057 1.224016529 -0.000001195 Si 1.080266604 1.114385179 -0.000001373 Si -1.076019226 -1.157229312 0.000000584 Si 1.084161605 -1.030592046 -0.000000001 MEAN-FORCE ESTIMATE 0.008962 -0.040673 -0.044609 second order wave-functions extrapolation Check: negative starting charge= -0.006208 second order charge density extrapolation Check: negative starting charge= -0.006213 total cpu time spent up to now is 13.51 secs per-process dynamical memory: 10.6 Mb 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 = 2.44E-09, avg # of iterations = 4.0 total cpu time spent up to now is 13.57 secs total energy = -37.90598761 Ry Harris-Foulkes estimate = -37.90598812 Ry estimated scf accuracy < 0.00000116 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 5.27E-09, avg # of iterations = 3.0 total cpu time spent up to now is 13.60 secs total energy = -37.90598780 Ry Harris-Foulkes estimate = -37.90598785 Ry estimated scf accuracy < 0.00000016 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 7.31E-10, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.314170E-04 0.108658E-04 88 2.000000 -2.000000 2.000000 -0.314161E-04 0.108683E-04 89 2.000000 2.000000 -2.000000 -0.193375E-04 -0.863308E-04 90 2.000000 2.000000 2.000000 -0.193388E-04 -0.863278E-04 total cpu time spent up to now is 13.63 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.9793 -10.2355 -10.0508 -8.3151 -7.3294 -6.5807 -5.5247 -5.0971 -4.9978 -4.5831 -3.0486 ! total energy = -37.90598784 Ry Harris-Foulkes estimate = -37.90598784 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 = 0.00307263 -0.00028172 -0.00000001 atom 2 type 1 force = 0.00209369 -0.00116334 -0.00000001 atom 3 type 1 force = 0.00188031 -0.00193622 -0.00132664 atom 4 type 1 force = -0.00009519 -0.00087564 0.00083475 atom 5 type 1 force = 0.00188032 -0.00193622 0.00132664 atom 6 type 1 force = -0.00009520 -0.00087565 -0.00083475 atom 7 type 2 force = -0.00371010 -0.01362886 0.00000001 atom 8 type 2 force = -0.00177039 0.10237748 -0.00000006 atom 9 type 2 force = -0.11296756 0.01105002 0.00000002 atom 10 type 2 force = 0.10971150 -0.09272986 0.00000004 Total force = 0.210331 Total SCF correction = 0.000067 Constrained forces (Ry/au): atom 1 type 1 force = 0.00307263 -0.00028172 -0.00000001 atom 2 type 1 force = 0.00209369 -0.00116334 -0.00000001 atom 3 type 1 force = 0.00188031 -0.00193622 -0.00132664 atom 4 type 1 force = -0.00009519 -0.00087564 0.00083475 atom 5 type 1 force = 0.00188032 -0.00193622 0.00132664 atom 6 type 1 force = -0.00009520 -0.00087565 -0.00083475 atom 7 type 2 force = -0.00376628 0.00196656 0.00000000 atom 8 type 2 force = -0.00158732 0.00156420 0.00000000 atom 9 type 2 force = -0.00170349 0.00197399 0.00000001 atom 10 type 2 force = -0.00167945 0.00156403 0.00000000 Total force = 0.008448 Entering Dynamics: iteration = 5 = 0.86045265 ATOMIC_POSITIONS (angstrom) H -2.182679964 2.319223790 -0.000000756 H 2.178421183 2.194247146 -0.000001590 H -1.739309491 -1.757620096 1.245957587 H 1.744106905 -1.679256357 1.223057086 H -1.739310926 -1.757622292 -1.245954576 H 1.744107238 -1.679258419 -1.223055781 Si -1.091164737 1.226356358 -0.000001206 Si 1.079894318 1.116863849 -0.000001371 Si -1.077119353 -1.154863514 0.000000598 Si 1.083054829 -1.028114465 0.000000010 MEAN-FORCE ESTIMATE 0.008768 -0.042296 -0.046457 second order wave-functions extrapolation Check: negative starting charge= -0.006213 second order charge density extrapolation Check: negative starting charge= -0.006208 negative rho (up, down): 0.551E-07 0.000E+00 total cpu time spent up to now is 13.67 secs per-process dynamical memory: 10.6 Mb 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 = 6.44E-09, avg # of iterations = 3.0 total cpu time spent up to now is 13.72 secs total energy = -37.90613611 Ry Harris-Foulkes estimate = -37.90613655 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 13.75 secs total energy = -37.90613642 Ry Harris-Foulkes estimate = -37.90613643 Ry estimated scf accuracy < 0.00000034 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.55E-09, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.328215E-04 0.101912E-04 88 2.000000 -2.000000 2.000000 -0.328206E-04 0.101937E-04 89 2.000000 2.000000 -2.000000 -0.205797E-04 -0.895114E-04 90 2.000000 2.000000 2.000000 -0.205809E-04 -0.895085E-04 total cpu time spent up to now is 13.78 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.9724 -10.2285 -10.0499 -8.3132 -7.3289 -6.5730 -5.5141 -5.0865 -4.9958 -4.6010 -3.0450 ! total energy = -37.90613655 Ry Harris-Foulkes estimate = -37.90613649 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 = 0.00348816 -0.00119123 -0.00000001 atom 2 type 1 force = 0.00095319 -0.00167006 -0.00000001 atom 3 type 1 force = 0.00197136 -0.00120959 -0.00171730 atom 4 type 1 force = -0.00022354 -0.00058244 0.00080859 atom 5 type 1 force = 0.00197137 -0.00120959 0.00171731 atom 6 type 1 force = -0.00022355 -0.00058244 -0.00080859 atom 7 type 2 force = -0.00052696 -0.01283555 0.00000001 atom 8 type 2 force = -0.00386743 0.10265638 -0.00000006 atom 9 type 2 force = -0.11324337 0.00963648 0.00000002 atom 10 type 2 force = 0.10970077 -0.09301197 0.00000004 Total force = 0.210610 Total SCF correction = 0.000128 Constrained forces (Ry/au): atom 1 type 1 force = 0.00348816 -0.00119123 -0.00000001 atom 2 type 1 force = 0.00095319 -0.00167006 -0.00000001 atom 3 type 1 force = 0.00197136 -0.00120959 -0.00171730 atom 4 type 1 force = -0.00022354 -0.00058244 0.00080859 atom 5 type 1 force = 0.00197137 -0.00120959 0.00171731 atom 6 type 1 force = -0.00022355 -0.00058244 -0.00080859 atom 7 type 2 force = -0.00061253 0.00167079 0.00000000 atom 8 type 2 force = -0.00371846 0.00155399 0.00000000 atom 9 type 2 force = -0.00180614 0.00166375 0.00000001 atom 10 type 2 force = -0.00179987 0.00155682 0.00000000 Total force = 0.008190 Entering Dynamics: iteration = 6 = 0.96428848 ATOMIC_POSITIONS (angstrom) H -2.181397657 2.329875607 -0.000000805 H 2.188099790 2.190104093 -0.000001629 H -1.733307404 -1.767651495 1.243652951 H 1.741463955 -1.680956226 1.222848420 H -1.733308795 -1.767653704 -1.243649901 H 1.741464245 -1.680958301 -1.222847095 Si -1.099064544 1.230537447 -0.000001218 Si 1.075908278 1.121141323 -0.000001369 Si -1.080014350 -1.150647666 0.000000619 Si 1.080156484 -1.023835076 0.000000027 MEAN-FORCE ESTIMATE 0.008552 -0.043475 -0.047788 second order wave-functions extrapolation Check: negative starting charge= -0.006208 second order charge density extrapolation Check: negative starting charge= -0.006213 total cpu time spent up to now is 13.82 secs per-process dynamical memory: 10.6 Mb 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 = 2.47E-08, avg # of iterations = 3.0 total cpu time spent up to now is 13.88 secs total energy = -37.90629724 Ry Harris-Foulkes estimate = -37.90630141 Ry estimated scf accuracy < 0.00000910 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 4.14E-08, avg # of iterations = 3.0 total cpu time spent up to now is 13.91 secs total energy = -37.90629907 Ry Harris-Foulkes estimate = -37.90629994 Ry estimated scf accuracy < 0.00000266 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 13.94 secs total energy = -37.90629950 Ry Harris-Foulkes estimate = -37.90629949 Ry estimated scf accuracy < 0.00000021 Ry iteration # 4 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 9.55E-10, avg # of iterations = 2.0 87 2.000000 -2.000000 -2.000000 -0.326016E-04 0.903978E-05 88 2.000000 -2.000000 2.000000 -0.326007E-04 0.904228E-05 89 2.000000 2.000000 -2.000000 -0.215366E-04 -0.944783E-04 90 2.000000 2.000000 2.000000 -0.215378E-04 -0.944753E-04 total cpu time spent up to now is 13.96 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.9670 -10.2262 -10.0486 -8.3131 -7.3319 -6.5613 -5.4968 -5.0660 -4.9986 -4.6272 -3.0472 ! total energy = -37.90629953 Ry Harris-Foulkes estimate = -37.90629952 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 = 0.00257836 -0.00088322 -0.00000001 atom 2 type 1 force = -0.00101605 -0.00245699 -0.00000001 atom 3 type 1 force = 0.00157131 -0.00047016 -0.00143479 atom 4 type 1 force = -0.00082806 0.00030228 0.00004461 atom 5 type 1 force = 0.00157132 -0.00047017 0.00143480 atom 6 type 1 force = -0.00082807 0.00030228 -0.00004461 atom 7 type 2 force = 0.00257550 -0.01320006 0.00000001 atom 8 type 2 force = -0.00365728 0.10289238 -0.00000007 atom 9 type 2 force = -0.11252058 0.00823144 0.00000002 atom 10 type 2 force = 0.11055354 -0.09424777 0.00000004 Total force = 0.211282 Total SCF correction = 0.000073 Constrained forces (Ry/au): atom 1 type 1 force = 0.00257836 -0.00088322 -0.00000001 atom 2 type 1 force = -0.00101605 -0.00245699 -0.00000001 atom 3 type 1 force = 0.00157131 -0.00047016 -0.00143479 atom 4 type 1 force = -0.00082806 0.00030228 0.00004461 atom 5 type 1 force = 0.00157132 -0.00047017 0.00143480 atom 6 type 1 force = -0.00082807 0.00030228 -0.00004461 atom 7 type 2 force = 0.00246350 0.00079915 0.00000000 atom 8 type 2 force = -0.00345558 0.00105038 0.00000000 atom 9 type 2 force = -0.00102004 0.00077128 0.00000000 atom 10 type 2 force = -0.00103670 0.00105517 0.00000000 Total force = 0.007009 Entering Dynamics: iteration = 7 = 0.96363492 ATOMIC_POSITIONS (angstrom) H -2.176488012 2.339086045 -0.000000869 H 2.196596957 2.182937397 -0.000001678 H -1.725321672 -1.778303332 1.239541491 H 1.737885768 -1.682376073 1.222819706 H -1.725323007 -1.778305555 -1.239538390 H 1.737886004 -1.682378164 -1.222818354 Si -1.104999602 1.235927423 -0.000001231 Si 1.068186629 1.126789484 -0.000001366 Si -1.084289492 -1.145243797 0.000000646 Si 1.075866429 -1.018177426 0.000000046 MEAN-FORCE ESTIMATE 0.008358 -0.044406 -0.048788 second order wave-functions extrapolation Check: negative starting charge= -0.006213 second order charge density extrapolation Check: negative starting charge= -0.006209 negative rho (up, down): 0.107E-07 0.000E+00 total cpu time spent up to now is 14.00 secs per-process dynamical memory: 10.6 Mb 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 = 1.39E-08, avg # of iterations = 3.0 total cpu time spent up to now is 14.06 secs total energy = -37.90639468 Ry Harris-Foulkes estimate = -37.90639646 Ry estimated scf accuracy < 0.00000488 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.22E-08, avg # of iterations = 3.0 total cpu time spent up to now is 14.08 secs total energy = -37.90639562 Ry Harris-Foulkes estimate = -37.90639602 Ry estimated scf accuracy < 0.00000148 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 6.74E-09, avg # of iterations = 3.0 total cpu time spent up to now is 14.12 secs total energy = -37.90639593 Ry Harris-Foulkes estimate = -37.90639587 Ry estimated scf accuracy < 0.00000017 Ry iteration # 4 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 7.78E-10, avg # of iterations = 2.0 87 2.000000 -2.000000 -2.000000 -0.298282E-04 0.768812E-05 88 2.000000 -2.000000 2.000000 -0.298273E-04 0.769064E-05 89 2.000000 2.000000 -2.000000 -0.209926E-04 -0.100600E-03 90 2.000000 2.000000 2.000000 -0.209938E-04 -0.100597E-03 total cpu time spent up to now is 14.14 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.9671 -10.2339 -10.0467 -8.3159 -7.3401 -6.5495 -5.4768 -5.0372 -5.0066 -4.6573 -3.0586 ! total energy = -37.90639594 Ry Harris-Foulkes estimate = -37.90639593 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 = 0.00067922 0.00053909 -0.00000001 atom 2 type 1 force = -0.00277065 -0.00261751 -0.00000001 atom 3 type 1 force = 0.00061764 0.00004518 -0.00028947 atom 4 type 1 force = -0.00158191 0.00145599 -0.00097336 atom 5 type 1 force = 0.00061765 0.00004518 0.00028948 atom 6 type 1 force = -0.00158192 0.00145599 0.00097337 atom 7 type 2 force = 0.00324935 -0.01450120 0.00000001 atom 8 type 2 force = -0.00037245 0.10224826 -0.00000007 atom 9 type 2 force = -0.11058767 0.00729835 0.00000002 atom 10 type 2 force = 0.11173076 -0.09596933 0.00000004 Total force = 0.211376 Total SCF correction = 0.000092 Constrained forces (Ry/au): atom 1 type 1 force = 0.00067922 0.00053909 -0.00000001 atom 2 type 1 force = -0.00277065 -0.00261751 -0.00000001 atom 3 type 1 force = 0.00061764 0.00004518 -0.00028947 atom 4 type 1 force = -0.00158191 0.00145599 -0.00097336 atom 5 type 1 force = 0.00061765 0.00004518 0.00028948 atom 6 type 1 force = -0.00158192 0.00145599 0.00097337 atom 7 type 2 force = 0.00312607 -0.00032748 0.00000000 atom 8 type 2 force = -0.00000592 -0.00012368 0.00000000 atom 9 type 2 force = 0.00045664 -0.00035069 0.00000000 atom 10 type 2 force = 0.00044319 -0.00012207 0.00000000 Total force = 0.006148 Entering Dynamics: iteration = 8 = -0.31010927 ATOMIC_POSITIONS (angstrom) H -2.176243765 2.338835938 -0.000000870 H 2.196075337 2.182623255 -0.000001679 H -1.725285610 -1.778127942 1.239474688 H 1.737740902 -1.682186384 1.222746311 H -1.725286944 -1.778130165 -1.239471587 H 1.737741138 -1.682188475 -1.222744958 Si -1.104512402 1.235881542 -0.000001231 Si 1.068131081 1.126753991 -0.000001366 Si -1.084257400 -1.145293178 0.000000646 Si 1.075897665 -1.018212580 0.000000046 MEAN-FORCE ESTIMATE 0.008217 -0.045159 -0.049540 second order wave-functions extrapolation Check: negative starting charge= -0.006209 second order charge density extrapolation Check: negative starting charge= -0.006210 total cpu time spent up to now is 14.18 secs per-process dynamical memory: 10.6 Mb 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 = 9.84E-10, avg # of iterations = 2.0 total cpu time spent up to now is 14.23 secs total energy = -37.90640528 Ry Harris-Foulkes estimate = -37.90640539 Ry estimated scf accuracy < 0.00000025 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.15E-09, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.296139E-04 0.771864E-05 88 2.000000 -2.000000 2.000000 -0.296130E-04 0.772116E-05 89 2.000000 2.000000 -2.000000 -0.207283E-04 -0.100547E-03 90 2.000000 2.000000 2.000000 -0.207295E-04 -0.100544E-03 total cpu time spent up to now is 14.26 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.9678 -10.2350 -10.0470 -8.3167 -7.3406 -6.5503 -5.4777 -5.0373 -5.0068 -4.6571 -3.0594 ! total energy = -37.90640527 Ry Harris-Foulkes estimate = -37.90640532 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 = 0.00070488 0.00053677 -0.00000001 atom 2 type 1 force = -0.00258063 -0.00244488 -0.00000001 atom 3 type 1 force = 0.00059115 0.00000836 -0.00023828 atom 4 type 1 force = -0.00152714 0.00140255 -0.00089922 atom 5 type 1 force = 0.00059116 0.00000836 0.00023828 atom 6 type 1 force = -0.00152715 0.00140255 0.00089922 atom 7 type 2 force = 0.00290520 -0.01448946 0.00000001 atom 8 type 2 force = -0.00027446 0.10207447 -0.00000007 atom 9 type 2 force = -0.11051490 0.00738504 0.00000002 atom 10 type 2 force = 0.11163189 -0.09588376 0.00000004 Total force = 0.211153 Total SCF correction = 0.000193 Constrained forces (Ry/au): atom 1 type 1 force = 0.00070488 0.00053677 -0.00000001 atom 2 type 1 force = -0.00258063 -0.00244488 -0.00000001 atom 3 type 1 force = 0.00059115 0.00000836 -0.00023828 atom 4 type 1 force = -0.00152714 0.00140255 -0.00089922 atom 5 type 1 force = 0.00059116 0.00000836 0.00023828 atom 6 type 1 force = -0.00152715 0.00140255 0.00089922 atom 7 type 2 force = 0.00278435 -0.00028214 0.00000000 atom 8 type 2 force = 0.00009573 -0.00016534 0.00000000 atom 9 type 2 force = 0.00043788 -0.00030210 0.00000000 atom 10 type 2 force = 0.00042976 -0.00016413 0.00000000 Total force = 0.005728 Entering Dynamics: iteration = 9 = 0.78876210 ATOMIC_POSITIONS (angstrom) H -2.174957851 2.338984345 -0.000000881 H 2.194561140 2.180663791 -0.000001687 H -1.724485725 -1.778418778 1.239028918 H 1.736617384 -1.681315875 1.222323998 H -1.724487052 -1.778421003 -1.239025809 H 1.736617612 -1.681317967 -1.222322641 Si -1.103121165 1.236079208 -0.000001232 Si 1.067713831 1.126887640 -0.000001365 Si -1.084308086 -1.145107770 0.000000651 Si 1.075849914 -1.018077590 0.000000049 MEAN-FORCE ESTIMATE 0.008105 -0.045755 -0.050137 second order wave-functions extrapolation Check: negative starting charge= -0.006210 second order charge density extrapolation Check: negative starting charge= -0.006214 total cpu time spent up to now is 14.30 secs per-process dynamical memory: 10.6 Mb 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 = 2.10E-08, avg # of iterations = 4.0 total cpu time spent up to now is 14.35 secs total energy = -37.90643650 Ry Harris-Foulkes estimate = -37.90644144 Ry estimated scf accuracy < 0.00000940 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 4.27E-08, avg # of iterations = 3.0 total cpu time spent up to now is 14.38 secs total energy = -37.90643892 Ry Harris-Foulkes estimate = -37.90644020 Ry estimated scf accuracy < 0.00000355 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.61E-08, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.285953E-04 0.771027E-05 88 2.000000 -2.000000 2.000000 -0.285944E-04 0.771280E-05 89 2.000000 2.000000 -2.000000 -0.197025E-04 -0.100787E-03 90 2.000000 2.000000 2.000000 -0.197037E-04 -0.100784E-03 total cpu time spent up to now is 14.41 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.9699 -10.2386 -10.0473 -8.3195 -7.3429 -6.5527 -5.4800 -5.0359 -5.0071 -4.6572 -3.0617 ! total energy = -37.90643949 Ry Harris-Foulkes estimate = -37.90643948 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 = 0.00072316 0.00054266 -0.00000001 atom 2 type 1 force = -0.00181318 -0.00165777 -0.00000001 atom 3 type 1 force = 0.00043763 -0.00004905 -0.00001186 atom 4 type 1 force = -0.00123831 0.00114310 -0.00048919 atom 5 type 1 force = 0.00043764 -0.00004905 0.00001187 atom 6 type 1 force = -0.00123832 0.00114310 0.00048920 atom 7 type 2 force = 0.00180276 -0.01443337 0.00000001 atom 8 type 2 force = -0.00001255 0.10124528 -0.00000007 atom 9 type 2 force = -0.11021575 0.00753379 0.00000002 atom 10 type 2 force = 0.11111692 -0.09541869 0.00000004 Total force = 0.210075 Total SCF correction = 0.000048 Constrained forces (Ry/au): atom 1 type 1 force = 0.00072316 0.00054266 -0.00000001 atom 2 type 1 force = -0.00181318 -0.00165777 -0.00000001 atom 3 type 1 force = 0.00043763 -0.00004905 -0.00001186 atom 4 type 1 force = -0.00123831 0.00114310 -0.00048919 atom 5 type 1 force = 0.00043764 -0.00004905 0.00001187 atom 6 type 1 force = -0.00123832 0.00114310 0.00048920 atom 7 type 2 force = 0.00169029 -0.00019785 0.00000000 atom 8 type 2 force = 0.00037274 -0.00033309 0.00000000 atom 9 type 2 force = 0.00031051 -0.00020875 0.00000000 atom 10 type 2 force = 0.00031783 -0.00033330 0.00000000 Total force = 0.004111 Damped Dynamics: convergence achieved in 10 steps End of damped dynamics calculation Final energy = -37.9064394859 Ry new unit-cell volume = 2744.00000 a.u.^3 ( 406.61884 Ang^3 ) 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 -2.174957851 2.338984345 -0.000000881 H 2.194561140 2.180663791 -0.000001687 H -1.724485725 -1.778418778 1.239028918 H 1.736617384 -1.681315875 1.222323998 H -1.724487052 -1.778421003 -1.239025809 H 1.736617612 -1.681317967 -1.222322641 Si -1.103121165 1.236079208 -0.000001232 Si 1.067713831 1.126887640 -0.000001365 Si -1.084308086 -1.145107770 0.000000651 Si 1.075849914 -1.018077590 0.000000049 MEAN-FORCE ESTIMATE 0.008016 -0.046213 -0.050607 adiabatic switch of the system to the new coarse-grained positions second order wave-functions extrapolation charge density from previous step total cpu time spent up to now is 14.43 secs per-process dynamical memory: 10.6 Mb 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 = 7.25E-09, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.286027E-04 0.770216E-05 88 2.000000 -2.000000 2.000000 -0.286018E-04 0.770469E-05 89 2.000000 2.000000 -2.000000 -0.196890E-04 -0.100789E-03 90 2.000000 2.000000 2.000000 -0.196902E-04 -0.100786E-03 total cpu time spent up to now is 14.48 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.9701 -10.2388 -10.0475 -8.3196 -7.3431 -6.5528 -5.4801 -5.0361 -5.0073 -4.6572 -3.0617 ! total energy = -37.90643946 Ry Harris-Foulkes estimate = -37.90643948 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 = 0.00071718 0.00055585 -0.00000001 atom 2 type 1 force = -0.00181309 -0.00166802 -0.00000001 atom 3 type 1 force = 0.00044311 -0.00005686 -0.00000463 atom 4 type 1 force = -0.00124768 0.00114950 -0.00049975 atom 5 type 1 force = 0.00044312 -0.00005687 0.00000464 atom 6 type 1 force = -0.00124769 0.00114950 0.00049976 atom 7 type 2 force = 0.00179969 -0.01442862 0.00000001 atom 8 type 2 force = -0.00000272 0.10122750 -0.00000007 atom 9 type 2 force = -0.11019435 0.00752692 0.00000002 atom 10 type 2 force = 0.11110244 -0.09539889 0.00000004 Total force = 0.210038 Total SCF correction = 0.000141 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 = 0.00071718 0.00055585 -0.00000001 atom 2 type 1 force = -0.00181309 -0.00166802 -0.00000001 atom 3 type 1 force = 0.00044311 -0.00005686 -0.00000463 atom 4 type 1 force = -0.00124768 0.00114950 -0.00049975 atom 5 type 1 force = 0.00044312 -0.00005687 0.00000464 atom 6 type 1 force = -0.00124769 0.00114950 0.00049976 atom 7 type 2 force = 0.00168473 0.00012266 0.00000000 atom 8 type 2 force = 0.00038082 0.00011141 0.00000000 atom 9 type 2 force = -0.00007850 -0.00055565 0.00000001 atom 10 type 2 force = 0.00071801 -0.00075151 0.00000000 Total force = 0.004237 ATOMIC_POSITIONS (angstrom) H -2.174864163 2.339056957 -0.000000882 H 2.194324290 2.180445892 -0.000001688 H -1.724427841 -1.778426207 1.239028313 H 1.736454395 -1.681165713 1.222258713 H -1.724429166 -1.778428432 -1.239025203 H 1.736454621 -1.681167805 -1.222257356 Si -1.102975552 1.245520838 -0.000001240 Si 1.067714413 1.139864053 -0.000001374 Si -1.095805754 -1.155285870 0.000000662 Si 1.087554759 -1.030457713 0.000000055 kinetic energy (Ekin) = 0.00000000 Ry temperature = 0.00000000 K Ekin + Etot (const) = -37.90643946 Ry MEAN-FORCE ESTIMATE 0.658319 -0.660215 -0.958126 Check: negative starting charge= -0.006214 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.006173 negative rho (up, down): 0.566E-06 0.000E+00 total cpu time spent up to now is 14.51 secs per-process dynamical memory: 10.6 Mb 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): 0.443E-07 0.000E+00 total cpu time spent up to now is 14.56 secs total energy = -37.91443628 Ry Harris-Foulkes estimate = -37.91457608 Ry estimated scf accuracy < 0.00032861 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.49E-06, avg # of iterations = 2.0 total cpu time spent up to now is 14.59 secs total energy = -37.91449473 Ry Harris-Foulkes estimate = -37.91450022 Ry estimated scf accuracy < 0.00003289 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.49E-07, avg # of iterations = 2.0 total cpu time spent up to now is 14.62 secs total energy = -37.91449731 Ry Harris-Foulkes estimate = -37.91449734 Ry estimated scf accuracy < 0.00000870 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 14.64 secs total energy = -37.91449777 Ry Harris-Foulkes estimate = -37.91449804 Ry estimated scf accuracy < 0.00000098 Ry iteration # 5 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 4.43E-09, avg # of iterations = 3.0 total cpu time spent up to now is 14.68 secs total energy = -37.91449782 Ry Harris-Foulkes estimate = -37.91449788 Ry estimated scf accuracy < 0.00000018 Ry iteration # 6 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 8.06E-10, avg # of iterations = 3.0 total cpu time spent up to now is 14.71 secs total energy = -37.91449787 Ry Harris-Foulkes estimate = -37.91449792 Ry estimated scf accuracy < 0.00000014 Ry iteration # 7 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 6.55E-10, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.276033E-04 0.140118E-04 88 2.000000 -2.000000 2.000000 -0.276024E-04 0.140143E-04 89 2.000000 2.000000 -2.000000 -0.183835E-04 -0.104529E-03 90 2.000000 2.000000 2.000000 -0.183847E-04 -0.104526E-03 total cpu time spent up to now is 14.74 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.8779 -10.2524 -10.0431 -8.3661 -7.3246 -6.5771 -5.5427 -5.0139 -4.9850 -4.6323 -3.0445 ! total energy = -37.91449787 Ry Harris-Foulkes estimate = -37.91449787 Ry estimated scf accuracy < 5.7E-09 Ry convergence has been achieved in 7 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00149465 0.00344622 -0.00000001 atom 2 type 1 force = 0.00126579 0.00212986 -0.00000001 atom 3 type 1 force = -0.00209804 -0.00212961 0.00315412 atom 4 type 1 force = 0.00139533 -0.00121003 0.00293206 atom 5 type 1 force = -0.00209803 -0.00212962 -0.00315410 atom 6 type 1 force = 0.00139533 -0.00121004 -0.00293206 atom 7 type 2 force = 0.00402320 -0.02276661 0.00000001 atom 8 type 2 force = -0.00337763 0.08093980 -0.00000005 atom 9 type 2 force = -0.09025332 0.01808048 0.00000001 atom 10 type 2 force = 0.09124203 -0.07515044 0.00000003 Total force = 0.172118 Total SCF correction = 0.000081 Entering Dynamics: iteration = 2 time = 0.0015 pico-seconds Constrained forces (Ry/au): atom 1 type 1 force = -0.00149465 0.00344622 -0.00000001 atom 2 type 1 force = 0.00126579 0.00212986 -0.00000001 atom 3 type 1 force = -0.00209804 -0.00212961 0.00315412 atom 4 type 1 force = 0.00139533 -0.00121003 0.00293206 atom 5 type 1 force = -0.00209803 -0.00212962 -0.00315410 atom 6 type 1 force = 0.00139533 -0.00121004 -0.00293206 atom 7 type 2 force = 0.00395448 0.00024427 -0.00000001 atom 8 type 2 force = -0.00264043 0.00029814 0.00000000 atom 9 type 2 force = 0.00016281 0.00023498 0.00000001 atom 10 type 2 force = 0.00015742 0.00032584 0.00000001 Total force = 0.010247 ATOMIC_POSITIONS (angstrom) H -2.174965727 2.339579760 -0.000000885 H 2.194252794 2.180506224 -0.000001690 H -1.724644029 -1.778711833 1.239439741 H 1.736473683 -1.681173620 1.222576453 H -1.724645353 -1.778714060 -1.239436628 H 1.736473907 -1.681175714 -1.222575095 Si -1.102313265 1.254964767 -0.000001248 Si 1.067370352 1.152848269 -0.000001382 Si -1.107279504 -1.165403508 0.000000674 Si 1.099277145 -1.042764284 0.000000062 kinetic energy (Ekin) = 0.00566069 Ry temperature = 74.47929254 K Ekin + Etot (const) = -37.90883718 Ry MEAN-FORCE ESTIMATE 0.442715 -0.453584 -0.653833 first order wave-functions extrapolation Check: negative starting charge= -0.006173 first order charge density extrapolation Check: negative starting charge= -0.006134 total cpu time spent up to now is 14.77 secs per-process dynamical memory: 10.6 Mb 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 = 3.52E-09, avg # of iterations = 3.0 total cpu time spent up to now is 14.83 secs total energy = -37.92045550 Ry Harris-Foulkes estimate = -37.92045579 Ry estimated scf accuracy < 0.00000102 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 4.66E-09, avg # of iterations = 3.0 total cpu time spent up to now is 14.86 secs total energy = -37.92045562 Ry Harris-Foulkes estimate = -37.92045566 Ry estimated scf accuracy < 0.00000023 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.03E-09, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.271095E-04 0.204062E-04 88 2.000000 -2.000000 2.000000 -0.271086E-04 0.204088E-04 89 2.000000 2.000000 -2.000000 -0.175970E-04 -0.108473E-03 90 2.000000 2.000000 2.000000 -0.175982E-04 -0.108470E-03 total cpu time spent up to now is 14.89 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.7902 -10.2666 -10.0394 -8.4090 -7.3048 -6.6023 -5.6045 -5.0160 -4.9378 -4.6050 -3.0287 ! total energy = -37.92045566 Ry Harris-Foulkes estimate = -37.92045565 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 = -0.00346782 0.00607696 -0.00000001 atom 2 type 1 force = 0.00426263 0.00579062 -0.00000001 atom 3 type 1 force = -0.00452754 -0.00409396 0.00619408 atom 4 type 1 force = 0.00399486 -0.00352147 0.00635088 atom 5 type 1 force = -0.00452755 -0.00409397 -0.00619407 atom 6 type 1 force = 0.00399486 -0.00352149 -0.00635088 atom 7 type 2 force = 0.00543291 -0.03043093 0.00000002 atom 8 type 2 force = -0.00600388 0.06203901 -0.00000004 atom 9 type 2 force = -0.07149283 0.02794145 0.00000000 atom 10 type 2 force = 0.07233437 -0.05618622 0.00000003 Total force = 0.139681 Total SCF correction = 0.000113 Entering Dynamics: iteration = 3 time = 0.0022 pico-seconds Constrained forces (Ry/au): atom 1 type 1 force = -0.00346782 0.00607696 -0.00000001 atom 2 type 1 force = 0.00426263 0.00579062 -0.00000001 atom 3 type 1 force = -0.00452754 -0.00409396 0.00619408 atom 4 type 1 force = 0.00399486 -0.00352147 0.00635088 atom 5 type 1 force = -0.00452755 -0.00409397 -0.00619407 atom 6 type 1 force = 0.00399486 -0.00352149 -0.00635088 atom 7 type 2 force = 0.00549685 0.00073566 -0.00000001 atom 8 type 2 force = -0.00511543 0.00090137 0.00000000 atom 9 type 2 force = -0.00004901 0.00074922 0.00000001 atom 10 type 2 force = -0.00006186 0.00097706 0.00000001 Total force = 0.021179 ATOMIC_POSITIONS (angstrom) H -2.175520304 2.340896415 -0.000000889 H 2.194738139 2.181323002 -0.000001694 H -1.725451665 -1.779532266 1.240660321 H 1.737014832 -1.681641549 1.223723829 H -1.725452989 -1.779534497 -1.240657204 H 1.737015054 -1.681643646 -1.223722469 Si -1.100932971 1.264473027 -0.000001258 Si 1.066358525 1.165917317 -0.000001391 Si -1.118757121 -1.175391364 0.000000687 Si 1.110988501 -1.054910439 0.000000069 kinetic energy (Ekin) = 0.00568155 Ry temperature = 74.75375776 K Ekin + Etot (const) = -37.91477411 Ry MEAN-FORCE ESTIMATE 0.335932 -0.347831 -0.499327 second order wave-functions extrapolation Check: negative starting charge= -0.006134 second order charge density extrapolation Check: negative starting charge= -0.006097 total cpu time spent up to now is 14.92 secs per-process dynamical memory: 10.6 Mb 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 = 5.62E-09, avg # of iterations = 4.0 total cpu time spent up to now is 14.98 secs total energy = -37.92459035 Ry Harris-Foulkes estimate = -37.92459243 Ry estimated scf accuracy < 0.00000416 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.89E-08, avg # of iterations = 3.0 total cpu time spent up to now is 15.01 secs total energy = -37.92459135 Ry Harris-Foulkes estimate = -37.92459190 Ry estimated scf accuracy < 0.00000160 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 7.28E-09, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.278021E-04 0.270119E-04 88 2.000000 -2.000000 2.000000 -0.278012E-04 0.270144E-04 89 2.000000 2.000000 -2.000000 -0.180256E-04 -0.112796E-03 90 2.000000 2.000000 2.000000 -0.180269E-04 -0.112793E-03 total cpu time spent up to now is 15.04 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.7073 -10.2810 -10.0351 -8.4457 -7.2830 -6.6268 -5.6637 -5.0204 -4.8880 -4.5760 -3.0159 ! total energy = -37.92459160 Ry Harris-Foulkes estimate = -37.92459159 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 = -0.00497014 0.00822944 -0.00000001 atom 2 type 1 force = 0.00682194 0.00901492 -0.00000001 atom 3 type 1 force = -0.00670105 -0.00580142 0.00882009 atom 4 type 1 force = 0.00636997 -0.00558691 0.00942110 atom 5 type 1 force = -0.00670106 -0.00580144 -0.00882007 atom 6 type 1 force = 0.00636997 -0.00558693 -0.00942110 atom 7 type 2 force = 0.00546671 -0.03720658 0.00000002 atom 8 type 2 force = -0.00723778 0.04473887 -0.00000003 atom 9 type 2 force = -0.05413646 0.03682376 -0.00000001 atom 10 type 2 force = 0.05471792 -0.03882370 0.00000002 Total force = 0.114500 Total SCF correction = 0.000057 Entering Dynamics: iteration = 4 time = 0.0029 pico-seconds Constrained forces (Ry/au): atom 1 type 1 force = -0.00497014 0.00822944 -0.00000001 atom 2 type 1 force = 0.00682194 0.00901492 -0.00000001 atom 3 type 1 force = -0.00670105 -0.00580142 0.00882009 atom 4 type 1 force = 0.00636997 -0.00558691 0.00942110 atom 5 type 1 force = -0.00670106 -0.00580144 -0.00882007 atom 6 type 1 force = 0.00636997 -0.00558693 -0.00942110 atom 7 type 2 force = 0.00574763 0.00124806 -0.00000001 atom 8 type 2 force = -0.00636750 0.00143264 0.00000000 atom 9 type 2 force = -0.00027769 0.00129447 0.00000001 atom 10 type 2 force = -0.00029206 0.00155717 0.00000001 Total force = 0.030586 ATOMIC_POSITIONS (angstrom) H -2.176724146 2.343288109 -0.000000894 H 2.196114657 2.183317428 -0.000001700 H -1.727134681 -1.781110557 1.243033098 H 1.738388110 -1.682839314 1.226101914 H -1.727136005 -1.781112794 -1.243029973 H 1.738388330 -1.682841417 -1.226100552 Si -1.098802101 1.274109326 -0.000001268 Si 1.064515608 1.179137839 -0.000001400 Si -1.130268667 -1.185175006 0.000000700 Si 1.122658897 -1.066817614 0.000000077 kinetic energy (Ekin) = 0.00585598 Ry temperature = 77.04881594 K Ekin + Etot (const) = -37.91873561 Ry MEAN-FORCE ESTIMATE 0.272591 -0.282596 -0.404884 second order wave-functions extrapolation Check: negative starting charge= -0.006097 second order charge density extrapolation Check: negative starting charge= -0.006069 total cpu time spent up to now is 15.08 secs per-process dynamical memory: 10.6 Mb 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 = 1.63E-09, avg # of iterations = 5.0 total cpu time spent up to now is 15.14 secs total energy = -37.92725058 Ry Harris-Foulkes estimate = -37.92725116 Ry estimated scf accuracy < 0.00000120 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 5.47E-09, avg # of iterations = 3.0 total cpu time spent up to now is 15.17 secs total energy = -37.92725081 Ry Harris-Foulkes estimate = -37.92725093 Ry estimated scf accuracy < 0.00000034 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.54E-09, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.302611E-04 0.338178E-04 88 2.000000 -2.000000 2.000000 -0.302602E-04 0.338203E-04 89 2.000000 2.000000 -2.000000 -0.203786E-04 -0.117605E-03 90 2.000000 2.000000 2.000000 -0.203799E-04 -0.117602E-03 total cpu time spent up to now is 15.20 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.6282 -10.2935 -10.0274 -8.4732 -7.2585 -6.6473 -5.7169 -5.0262 -4.8368 -4.5448 -3.0055 ! total energy = -37.92725087 Ry Harris-Foulkes estimate = -37.92725088 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 = -0.00583461 0.00974700 -0.00000001 atom 2 type 1 force = 0.00863264 0.01152113 -0.00000001 atom 3 type 1 force = -0.00848034 -0.00711322 0.01074199 atom 4 type 1 force = 0.00835918 -0.00725763 0.01182438 atom 5 type 1 force = -0.00848035 -0.00711324 -0.01074197 atom 6 type 1 force = 0.00835918 -0.00725766 -0.01182438 atom 7 type 2 force = 0.00385266 -0.04296764 0.00000002 atom 8 type 2 force = -0.00663109 0.02918660 -0.00000002 atom 9 type 2 force = -0.03840105 0.04450372 -0.00000002 atom 10 type 2 force = 0.03862378 -0.02324907 0.00000002 Total force = 0.097884 Total SCF correction = 0.000063 Entering Dynamics: iteration = 5 time = 0.0036 pico-seconds Constrained forces (Ry/au): atom 1 type 1 force = -0.00583461 0.00974700 -0.00000001 atom 2 type 1 force = 0.00863264 0.01152113 -0.00000001 atom 3 type 1 force = -0.00848034 -0.00711322 0.01074199 atom 4 type 1 force = 0.00835918 -0.00725763 0.01182438 atom 5 type 1 force = -0.00848035 -0.00711324 -0.01074197 atom 6 type 1 force = 0.00835918 -0.00725766 -0.01182438 atom 7 type 2 force = 0.00442476 0.00174510 -0.00000001 atom 8 type 2 force = -0.00592438 0.00188766 0.00000000 atom 9 type 2 force = -0.00052221 0.00181100 0.00000001 atom 10 type 2 force = -0.00053387 0.00202986 0.00000001 Total force = 0.037498 ATOMIC_POSITIONS (angstrom) H -2.178690183 2.346953086 -0.000000901 H 2.198618884 2.186816896 -0.000001707 H -1.729925511 -1.783618070 1.246809134 H 1.740853374 -1.684985166 1.230024655 H -1.729926835 -1.783620318 -1.246806001 H 1.740853592 -1.684987279 -1.230023291 Si -1.096093697 1.283935573 -0.000001280 Si 1.061899771 1.192566275 -0.000001410 Si -1.141846237 -1.194683962 0.000000714 Si 1.134256843 -1.078421033 0.000000087 kinetic energy (Ekin) = 0.00633601 Ry temperature = 83.36460537 K Ekin + Etot (const) = -37.92091487 Ry MEAN-FORCE ESTIMATE 0.230885 -0.237773 -0.340612 calculation of the mean force second order wave-functions extrapolation charge density from previous step total cpu time spent up to now is 15.21 secs per-process dynamical memory: 10.6 Mb 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 15.26 secs total energy = -37.92389021 Ry Harris-Foulkes estimate = -37.93473170 Ry estimated scf accuracy < 0.01997143 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 9.08E-05, avg # of iterations = 2.0 total cpu time spent up to now is 15.29 secs total energy = -37.92862872 Ry Harris-Foulkes estimate = -37.92894735 Ry estimated scf accuracy < 0.00071641 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 3.26E-06, avg # of iterations = 2.0 total cpu time spent up to now is 15.33 secs total energy = -37.92876074 Ry Harris-Foulkes estimate = -37.92876624 Ry estimated scf accuracy < 0.00003374 Ry iteration # 4 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.53E-07, avg # of iterations = 3.0 total cpu time spent up to now is 15.35 secs total energy = -37.92876609 Ry Harris-Foulkes estimate = -37.92876683 Ry estimated scf accuracy < 0.00000645 Ry iteration # 5 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.93E-08, avg # of iterations = 3.0 total cpu time spent up to now is 15.39 secs total energy = -37.92876714 Ry Harris-Foulkes estimate = -37.92876696 Ry estimated scf accuracy < 0.00000181 Ry iteration # 6 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 8.22E-09, avg # of iterations = 1.0 total cpu time spent up to now is 15.41 secs total energy = -37.92876715 Ry Harris-Foulkes estimate = -37.92876719 Ry estimated scf accuracy < 0.00000024 Ry iteration # 7 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 15.45 secs total energy = -37.92876719 Ry Harris-Foulkes estimate = -37.92876724 Ry estimated scf accuracy < 0.00000012 Ry iteration # 8 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 5.37E-10, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.349098E-04 0.408778E-04 88 2.000000 -2.000000 2.000000 -0.349089E-04 0.408804E-04 89 2.000000 2.000000 -2.000000 -0.250509E-04 -0.122957E-03 90 2.000000 2.000000 2.000000 -0.250522E-04 -0.122954E-03 total cpu time spent up to now is 15.48 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.5524 -10.3039 -10.0161 -8.4913 -7.2313 -6.6631 -5.7636 -5.0335 -4.7846 -4.5124 -2.9982 ! total energy = -37.92876722 Ry Harris-Foulkes estimate = -37.92876723 Ry estimated scf accuracy < 0.00000002 Ry convergence has been achieved in 8 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00601420 0.01058350 -0.00000001 atom 2 type 1 force = 0.00948179 0.01313514 -0.00000001 atom 3 type 1 force = -0.00973884 -0.00791183 0.01168460 atom 4 type 1 force = 0.00979114 -0.00835865 0.01319411 atom 5 type 1 force = -0.00973885 -0.00791186 -0.01168459 atom 6 type 1 force = 0.00979114 -0.00835868 -0.01319410 atom 7 type 2 force = 0.00062864 -0.04769453 0.00000003 atom 8 type 2 force = -0.00409784 0.01549151 -0.00000001 atom 9 type 2 force = -0.02445931 0.05076468 -0.00000003 atom 10 type 2 force = 0.02435631 -0.00973928 0.00000001 Total force = 0.089853 Total SCF correction = 0.000109 Constrained forces (Ry/au): atom 1 type 1 force = -0.00601420 0.01058350 -0.00000001 atom 2 type 1 force = 0.00948179 0.01313514 -0.00000001 atom 3 type 1 force = -0.00973884 -0.00791183 0.01168460 atom 4 type 1 force = 0.00979114 -0.00835865 0.01319411 atom 5 type 1 force = -0.00973885 -0.00791186 -0.01168459 atom 6 type 1 force = 0.00979114 -0.00835868 -0.01319410 atom 7 type 2 force = 0.00154861 0.00214392 -0.00000001 atom 8 type 2 force = -0.00367433 0.00219936 0.00000000 atom 9 type 2 force = -0.00072049 0.00218580 0.00000001 atom 10 type 2 force = -0.00072598 0.00229330 0.00000001 Total force = 0.041408 Damped Dynamics Calculation Entering Dynamics: iteration = 1 ATOMIC_POSITIONS (angstrom) H -2.179475836 2.348335641 -0.000000902 H 2.199857520 2.188532782 -0.000001709 H -1.731197726 -1.784651618 1.248335531 H 1.742132422 -1.686077083 1.231748244 H -1.731199052 -1.784653870 -1.248332395 H 1.742132641 -1.686079200 -1.231746879 Si -1.095891398 1.284215640 -0.000001282 Si 1.061419782 1.192853585 -0.000001410 Si -1.141940357 -1.194398424 0.000000715 Si 1.134162006 -1.078121452 0.000000088 MEAN-FORCE ESTIMATE 0.012462 -0.003325 -0.006173 Check: negative starting charge= -0.006047 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.006055 negative rho (up, down): 0.144E-05 0.000E+00 total cpu time spent up to now is 15.50 secs per-process dynamical memory: 10.6 Mb 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 = 2.27E-08, avg # of iterations = 2.0 negative rho (up, down): 0.180E-06 0.000E+00 total cpu time spent up to now is 15.56 secs total energy = -37.92917249 Ry Harris-Foulkes estimate = -37.92917320 Ry estimated scf accuracy < 0.00000549 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.49E-08, avg # of iterations = 1.0 total cpu time spent up to now is 15.59 secs total energy = -37.92917306 Ry Harris-Foulkes estimate = -37.92917280 Ry estimated scf accuracy < 0.00000098 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 4.46E-09, avg # of iterations = 3.0 total cpu time spent up to now is 15.62 secs total energy = -37.92917322 Ry Harris-Foulkes estimate = -37.92917322 Ry estimated scf accuracy < 0.00000016 Ry iteration # 4 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 7.09E-10, avg # of iterations = 4.0 total cpu time spent up to now is 15.65 secs total energy = -37.92917326 Ry Harris-Foulkes estimate = -37.92917330 Ry estimated scf accuracy < 0.00000021 Ry iteration # 5 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 7.09E-10, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.373043E-04 0.411371E-04 88 2.000000 -2.000000 2.000000 -0.373034E-04 0.411397E-04 89 2.000000 2.000000 -2.000000 -0.276225E-04 -0.123519E-03 90 2.000000 2.000000 2.000000 -0.276238E-04 -0.123516E-03 total cpu time spent up to now is 15.68 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.5513 -10.3001 -10.0097 -8.4830 -7.2286 -6.6555 -5.7554 -5.0346 -4.7843 -4.5131 -3.0001 ! total energy = -37.92917328 Ry Harris-Foulkes estimate = -37.92917329 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 = -0.00540813 0.00999216 -0.00000001 atom 2 type 1 force = 0.00852073 0.01228649 -0.00000001 atom 3 type 1 force = -0.00918859 -0.00735601 0.01057676 atom 4 type 1 force = 0.00916478 -0.00772168 0.01196821 atom 5 type 1 force = -0.00918860 -0.00735604 -0.01057674 atom 6 type 1 force = 0.00916478 -0.00772170 -0.01196821 atom 7 type 2 force = -0.00042162 -0.04711455 0.00000003 atom 8 type 2 force = -0.00270287 0.01628573 -0.00000001 atom 9 type 2 force = -0.02551425 0.04968525 -0.00000003 atom 10 type 2 force = 0.02557379 -0.01097967 0.00000001 Total force = 0.088396 Total SCF correction = 0.000120 Constrained forces (Ry/au): atom 1 type 1 force = -0.00540813 0.00999216 -0.00000001 atom 2 type 1 force = 0.00852073 0.01228649 -0.00000001 atom 3 type 1 force = -0.00918859 -0.00735601 0.01057676 atom 4 type 1 force = 0.00916478 -0.00772168 0.01196821 atom 5 type 1 force = -0.00918860 -0.00735604 -0.01057674 atom 6 type 1 force = 0.00916478 -0.00772170 -0.01196821 atom 7 type 2 force = 0.00048961 0.00193303 -0.00000001 atom 8 type 2 force = -0.00224430 0.00196932 0.00000000 atom 9 type 2 force = -0.00065345 0.00195427 0.00000000 atom 10 type 2 force = -0.00065682 0.00202016 0.00000001 Total force = 0.038064 Entering Dynamics: iteration = 2 = 0.98753310 ATOMIC_POSITIONS (angstrom) H -2.182361102 2.354420343 -0.000000908 H 2.204394557 2.195841222 -0.000001718 H -1.736783877 -1.788959152 1.254088774 H 1.747593482 -1.690522401 1.238297869 H -1.736785207 -1.788961418 -1.254085625 H 1.747593700 -1.690524534 -1.238296499 Si -1.097062583 1.285255111 -0.000001287 Si 1.061903600 1.193890881 -0.000001411 Si -1.142297813 -1.193373684 0.000000717 Si 1.133805246 -1.077110366 0.000000091 MEAN-FORCE ESTIMATE 0.016484 -0.004604 -0.008416 first order wave-functions extrapolation Check: negative starting charge= -0.006055 first order charge density extrapolation Check: negative starting charge= -0.006086 negative rho (up, down): 0.481E-04 0.000E+00 total cpu time spent up to now is 15.71 secs per-process dynamical memory: 10.6 Mb 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): 0.103E-04 0.000E+00 total cpu time spent up to now is 15.75 secs total energy = -37.93048414 Ry Harris-Foulkes estimate = -37.93049224 Ry estimated scf accuracy < 0.00004913 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.23E-07, avg # of iterations = 2.0 negative rho (up, down): 0.416E-06 0.000E+00 total cpu time spent up to now is 15.78 secs total energy = -37.93049040 Ry Harris-Foulkes estimate = -37.93048783 Ry estimated scf accuracy < 0.00000792 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 3.60E-08, avg # of iterations = 1.0 total cpu time spent up to now is 15.81 secs total energy = -37.93049189 Ry Harris-Foulkes estimate = -37.93049102 Ry estimated scf accuracy < 0.00000079 Ry iteration # 4 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 3.61E-09, avg # of iterations = 2.0 87 2.000000 -2.000000 -2.000000 -0.462274E-04 0.420421E-04 88 2.000000 -2.000000 2.000000 -0.462265E-04 0.420447E-04 89 2.000000 2.000000 -2.000000 -0.372503E-04 -0.125584E-03 90 2.000000 2.000000 2.000000 -0.372515E-04 -0.125581E-03 total cpu time spent up to now is 15.83 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.5431 -10.2818 -9.9876 -8.4563 -7.2184 -6.6257 -5.7239 -5.0333 -4.7886 -4.5182 -3.0004 ! total energy = -37.93049201 Ry Harris-Foulkes estimate = -37.93049200 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 = -0.00360296 0.00808761 -0.00000001 atom 2 type 1 force = 0.00553931 0.00948093 -0.00000001 atom 3 type 1 force = -0.00700025 -0.00521607 0.00632051 atom 4 type 1 force = 0.00671108 -0.00531491 0.00730367 atom 5 type 1 force = -0.00700026 -0.00521609 -0.00632050 atom 6 type 1 force = 0.00671108 -0.00531493 -0.00730366 atom 7 type 2 force = -0.00131252 -0.04533337 0.00000003 atom 8 type 2 force = -0.00064017 0.01890262 -0.00000001 atom 9 type 2 force = -0.02972050 0.04551947 -0.00000003 atom 10 type 2 force = 0.03031519 -0.01559525 0.00000001 Total force = 0.084951 Total SCF correction = 0.000255 Constrained forces (Ry/au): atom 1 type 1 force = -0.00360296 0.00808761 -0.00000001 atom 2 type 1 force = 0.00553931 0.00948093 -0.00000001 atom 3 type 1 force = -0.00700025 -0.00521607 0.00632051 atom 4 type 1 force = 0.00671108 -0.00531491 0.00730367 atom 5 type 1 force = -0.00700026 -0.00521609 -0.00632050 atom 6 type 1 force = 0.00671108 -0.00531493 -0.00730366 atom 7 type 2 force = -0.00046942 0.00086375 -0.00000001 atom 8 type 2 force = -0.00006985 0.00088892 0.00000000 atom 9 type 2 force = -0.00040897 0.00086265 0.00000000 atom 10 type 2 force = -0.00040977 0.00087816 0.00000000 Total force = 0.026233 Entering Dynamics: iteration = 3 = 0.99433554 ATOMIC_POSITIONS (angstrom) H -2.186746268 2.365262995 -0.000000923 H 2.211132896 2.208388370 -0.000001736 H -1.746238809 -1.795843150 1.261990998 H 1.756551542 -1.697453170 1.247471446 H -1.746240143 -1.795845438 -1.261987825 H 1.756551754 -1.697455325 -1.247470066 Si -1.099662217 1.286346564 -0.000001296 Si 1.064166029 1.194981386 -0.000001413 Si -1.142810190 -1.192319802 0.000000722 Si 1.133295408 -1.076106430 0.000000095 MEAN-FORCE ESTIMATE 0.018138 -0.005706 -0.010086 second order wave-functions extrapolation Check: negative starting charge= -0.006086 second order charge density extrapolation Check: negative starting charge= -0.006111 negative rho (up, down): 0.377E-06 0.000E+00 total cpu time spent up to now is 15.87 secs per-process dynamical memory: 10.6 Mb 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 = 1.74E-08, avg # of iterations = 3.0 total cpu time spent up to now is 15.93 secs total energy = -37.93166229 Ry Harris-Foulkes estimate = -37.93166481 Ry estimated scf accuracy < 0.00000608 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.76E-08, avg # of iterations = 3.0 total cpu time spent up to now is 15.96 secs total energy = -37.93166372 Ry Harris-Foulkes estimate = -37.93166424 Ry estimated scf accuracy < 0.00000187 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 8.48E-09, avg # of iterations = 3.0 total cpu time spent up to now is 15.99 secs total energy = -37.93166413 Ry Harris-Foulkes estimate = -37.93166401 Ry estimated scf accuracy < 0.00000010 Ry iteration # 4 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 4.72E-10, avg # of iterations = 2.0 87 2.000000 -2.000000 -2.000000 -0.594932E-04 0.439123E-04 88 2.000000 -2.000000 2.000000 -0.594923E-04 0.439149E-04 89 2.000000 2.000000 -2.000000 -0.515430E-04 -0.129348E-03 90 2.000000 2.000000 2.000000 -0.515442E-04 -0.129345E-03 total cpu time spent up to now is 16.02 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.5294 -10.2515 -9.9558 -8.4154 -7.2019 -6.5797 -5.6759 -5.0271 -4.7988 -4.5271 -2.9972 ! total energy = -37.93166416 Ry Harris-Foulkes estimate = -37.93166414 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 = -0.00069776 0.00491210 -0.00000001 atom 2 type 1 force = 0.00129372 0.00528203 -0.00000001 atom 3 type 1 force = -0.00381490 -0.00216450 0.00045916 atom 4 type 1 force = 0.00322787 -0.00196969 0.00093930 atom 5 type 1 force = -0.00381489 -0.00216450 -0.00045915 atom 6 type 1 force = 0.00322786 -0.00196970 -0.00093929 atom 7 type 2 force = -0.00144476 -0.04233526 0.00000003 atom 8 type 2 force = 0.00077441 0.02289241 -0.00000001 atom 9 type 2 force = -0.03588265 0.03956238 -0.00000002 atom 10 type 2 force = 0.03713110 -0.02204526 0.00000001 Total force = 0.084616 Total SCF correction = 0.000067 Constrained forces (Ry/au): atom 1 type 1 force = -0.00069776 0.00491210 -0.00000001 atom 2 type 1 force = 0.00129372 0.00528203 -0.00000001 atom 3 type 1 force = -0.00381490 -0.00216450 0.00045916 atom 4 type 1 force = 0.00322787 -0.00196969 0.00093930 atom 5 type 1 force = -0.00381489 -0.00216450 -0.00045915 atom 6 type 1 force = 0.00322786 -0.00196970 -0.00093929 atom 7 type 2 force = -0.00071561 -0.00044891 0.00000000 atom 8 type 2 force = 0.00148598 -0.00048454 0.00000000 atom 9 type 2 force = -0.00009799 -0.00045966 0.00000000 atom 10 type 2 force = -0.00009427 -0.00053264 0.00000000 Total force = 0.011275 Entering Dynamics: iteration = 4 = 0.98261261 ATOMIC_POSITIONS (angstrom) H -2.190789263 2.379980624 -0.000000948 H 2.217678449 2.224837221 -0.000001765 H -1.758458962 -1.803851717 1.268271806 H 1.767570407 -1.705208288 1.255340009 H -1.758460290 -1.803854028 -1.268268600 H 1.767570606 -1.705210466 -1.255338614 Si -1.103006630 1.286515278 -0.000001307 Si 1.068409298 1.195086702 -0.000001412 Si -1.143313541 -1.192198916 0.000000730 Si 1.132799929 -1.076140408 0.000000103 MEAN-FORCE ESTIMATE 0.018700 -0.006903 -0.011725 second order wave-functions extrapolation Check: negative starting charge= -0.006111 second order charge density extrapolation Check: negative starting charge= -0.006105 negative rho (up, down): 0.129E-06 0.000E+00 total cpu time spent up to now is 16.05 secs per-process dynamical memory: 10.6 Mb 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 = 5.89E-09, avg # of iterations = 3.0 total cpu time spent up to now is 16.11 secs total energy = -37.93190965 Ry Harris-Foulkes estimate = -37.93190987 Ry estimated scf accuracy < 0.00000149 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 6.76E-09, avg # of iterations = 2.0 total cpu time spent up to now is 16.14 secs total energy = -37.93190986 Ry Harris-Foulkes estimate = -37.93190977 Ry estimated scf accuracy < 0.00000023 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.06E-09, avg # of iterations = 2.0 87 2.000000 -2.000000 -2.000000 -0.728610E-04 0.472935E-04 88 2.000000 -2.000000 2.000000 -0.728601E-04 0.472961E-04 89 2.000000 2.000000 -2.000000 -0.660440E-04 -0.135111E-03 90 2.000000 2.000000 2.000000 -0.660453E-04 -0.135108E-03 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): -12.5149 -10.2182 -9.9271 -8.3717 -7.1837 -6.5320 -5.6279 -5.0176 -4.8166 -4.5397 -2.9902 ! total energy = -37.93190992 Ry Harris-Foulkes estimate = -37.93190989 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 = 0.00287022 0.00078162 -0.00000001 atom 2 type 1 force = -0.00318948 0.00043935 -0.00000001 atom 3 type 1 force = -0.00056732 0.00078743 -0.00484012 atom 4 type 1 force = -0.00020020 0.00114039 -0.00479417 atom 5 type 1 force = -0.00056731 0.00078743 0.00484012 atom 6 type 1 force = -0.00020021 0.00114040 0.00479418 atom 7 type 2 force = -0.00069959 -0.03841246 0.00000003 atom 8 type 2 force = 0.00080558 0.02755829 -0.00000002 atom 9 type 2 force = -0.04212947 0.03383572 -0.00000001 atom 10 type 2 force = 0.04387778 -0.02805817 0.00000001 Total force = 0.089359 Total SCF correction = 0.000051 Constrained forces (Ry/au): atom 1 type 1 force = 0.00287022 0.00078162 -0.00000001 atom 2 type 1 force = -0.00318948 0.00043935 -0.00000001 atom 3 type 1 force = -0.00056732 0.00078743 -0.00484012 atom 4 type 1 force = -0.00020020 0.00114039 -0.00479417 atom 5 type 1 force = -0.00056731 0.00078743 0.00484012 atom 6 type 1 force = -0.00020021 0.00114040 0.00479418 atom 7 type 2 force = -0.00009436 -0.00119278 0.00000000 atom 8 type 2 force = 0.00162437 -0.00132281 0.00000000 atom 9 type 2 force = 0.00015787 -0.00119688 0.00000000 atom 10 type 2 force = 0.00016640 -0.00136415 0.00000000 Total force = 0.011215 Entering Dynamics: iteration = 5 = -0.89268403 ATOMIC_POSITIONS (angstrom) H -2.190322065 2.379426684 -0.000000948 H 2.217065689 2.224169580 -0.000001765 H -1.757981774 -1.803417330 1.267487407 H 1.767065217 -1.704747378 1.254490424 H -1.757983102 -1.803419639 -1.267484202 H 1.767065415 -1.704749554 -1.254489029 Si -1.102858405 1.286377121 -0.000001307 Si 1.068384295 1.194938440 -0.000001412 Si -1.143274624 -1.192335232 0.000000730 Si 1.132839356 -1.076286692 0.000000103 MEAN-FORCE ESTIMATE 0.018685 -0.008160 -0.013350 second order wave-functions extrapolation Check: negative starting charge= -0.006105 second order charge density extrapolation Check: negative starting charge= -0.006105 total cpu time spent up to now is 16.20 secs per-process dynamical memory: 10.6 Mb 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 = 4.99E-11, avg # of iterations = 2.0 87 2.000000 -2.000000 -2.000000 -0.717776E-04 0.472673E-04 88 2.000000 -2.000000 2.000000 -0.717767E-04 0.472699E-04 89 2.000000 2.000000 -2.000000 -0.649183E-04 -0.135011E-03 90 2.000000 2.000000 2.000000 -0.649196E-04 -0.135008E-03 total cpu time spent up to now is 16.26 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.5157 -10.2202 -9.9295 -8.3746 -7.1848 -6.5352 -5.6314 -5.0177 -4.8164 -4.5392 -2.9901 ! total energy = -37.93194578 Ry Harris-Foulkes estimate = -37.93194572 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 = 0.00269229 0.00097398 -0.00000001 atom 2 type 1 force = -0.00290073 0.00071213 -0.00000001 atom 3 type 1 force = -0.00078602 0.00056825 -0.00441494 atom 4 type 1 force = 0.00004306 0.00089490 -0.00433260 atom 5 type 1 force = -0.00078601 0.00056825 0.00441494 atom 6 type 1 force = 0.00004305 0.00089491 0.00433260 atom 7 type 2 force = -0.00060769 -0.03858534 0.00000003 atom 8 type 2 force = 0.00060465 0.02731211 -0.00000002 atom 9 type 2 force = -0.04170788 0.03425721 -0.00000002 atom 10 type 2 force = 0.04340527 -0.02759641 0.00000001 Total force = 0.088833 Total SCF correction = 0.000065 Constrained forces (Ry/au): atom 1 type 1 force = 0.00269229 0.00097398 -0.00000001 atom 2 type 1 force = -0.00290073 0.00071213 -0.00000001 atom 3 type 1 force = -0.00078602 0.00056825 -0.00441494 atom 4 type 1 force = 0.00004306 0.00089490 -0.00433260 atom 5 type 1 force = -0.00078601 0.00056825 0.00441494 atom 6 type 1 force = 0.00004305 0.00089491 0.00433260 atom 7 type 2 force = 0.00000384 -0.00108075 0.00000000 atom 8 type 2 force = 0.00141397 -0.00120636 0.00000000 atom 9 type 2 force = 0.00013421 -0.00108287 0.00000000 atom 10 type 2 force = 0.00014234 -0.00124245 0.00000000 Total force = 0.010223 Entering Dynamics: iteration = 6 = 0.87720607 ATOMIC_POSITIONS (angstrom) H -2.188723122 2.379241696 -0.000000953 H 2.215281906 2.223792859 -0.000001768 H -1.757846941 -1.802781051 1.264958740 H 1.766606035 -1.703963390 1.251939268 H -1.757848263 -1.802783357 -1.264955533 H 1.766606229 -1.703965562 -1.251937872 Si -1.102538984 1.285838976 -0.000001306 Si 1.068719183 1.194338639 -0.000001411 Si -1.143186854 -1.192869533 0.000000732 Si 1.132930813 -1.076893277 0.000000104 MEAN-FORCE ESTIMATE 0.018695 -0.009033 -0.014479 second order wave-functions extrapolation Check: negative starting charge= -0.006105 second order charge density extrapolation Check: negative starting charge= -0.006103 total cpu time spent up to now is 16.29 secs per-process dynamical memory: 10.6 Mb 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 = 1.54E-09, avg # of iterations = 1.0 total cpu time spent up to now is 16.34 secs total energy = -37.93204019 Ry Harris-Foulkes estimate = -37.93204035 Ry estimated scf accuracy < 0.00000036 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.64E-09, avg # of iterations = 2.0 87 2.000000 -2.000000 -2.000000 -0.690475E-04 0.477904E-04 88 2.000000 -2.000000 2.000000 -0.690467E-04 0.477929E-04 89 2.000000 2.000000 -2.000000 -0.621794E-04 -0.135533E-03 90 2.000000 2.000000 2.000000 -0.621807E-04 -0.135530E-03 total cpu time spent up to now is 16.37 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.5176 -10.2243 -9.9360 -8.3812 -7.1877 -6.5412 -5.6388 -5.0179 -4.8184 -4.5395 -2.9892 ! total energy = -37.93204023 Ry Harris-Foulkes estimate = -37.93204023 Ry estimated scf accuracy < 0.00000001 Ry convergence has been achieved in 2 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00241824 0.00117228 -0.00000001 atom 2 type 1 force = -0.00232173 0.00112464 -0.00000001 atom 3 type 1 force = -0.00123870 0.00006833 -0.00324776 atom 4 type 1 force = 0.00058287 0.00030905 -0.00309712 atom 5 type 1 force = -0.00123869 0.00006833 0.00324777 atom 6 type 1 force = 0.00058286 0.00030905 0.00309712 atom 7 type 2 force = -0.00029363 -0.03876364 0.00000003 atom 8 type 2 force = -0.00005156 0.02693900 -0.00000002 atom 9 type 2 force = -0.04080358 0.03524831 -0.00000002 atom 10 type 2 force = 0.04236394 -0.02647535 0.00000001 Total force = 0.087690 Total SCF correction = 0.000064 Constrained forces (Ry/au): atom 1 type 1 force = 0.00241824 0.00117228 -0.00000001 atom 2 type 1 force = -0.00232173 0.00112464 -0.00000001 atom 3 type 1 force = -0.00123870 0.00006833 -0.00324776 atom 4 type 1 force = 0.00058287 0.00030905 -0.00309712 atom 5 type 1 force = -0.00123869 0.00006833 0.00324777 atom 6 type 1 force = 0.00058286 0.00030905 0.00309712 atom 7 type 2 force = 0.00033053 -0.00070250 0.00000000 atom 8 type 2 force = 0.00073312 -0.00081622 0.00000000 atom 9 type 2 force = 0.00007228 -0.00069826 0.00000000 atom 10 type 2 force = 0.00007923 -0.00083471 0.00000000 Total force = 0.007817 Entering Dynamics: iteration = 7 = 0.90754593 ATOMIC_POSITIONS (angstrom) H -2.185684165 2.380588215 -0.000000966 H 2.212320219 2.225049481 -0.000001779 H -1.759247431 -1.802589256 1.260750703 H 1.767192663 -1.703467273 1.247903481 H -1.759248740 -1.802591558 -1.260747488 H 1.767192847 -1.703469440 -1.247902080 Si -1.102042709 1.284918264 -0.000001307 Si 1.069566389 1.193277128 -0.000001408 Si -1.143087658 -1.193783749 0.000000737 Si 1.133038587 -1.077975810 0.000000108 MEAN-FORCE ESTIMATE 0.018738 -0.009639 -0.015266 second order wave-functions extrapolation Check: negative starting charge= -0.006103 second order charge density extrapolation Check: negative starting charge= -0.006101 total cpu time spent up to now is 16.41 secs per-process dynamical memory: 10.6 Mb 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 = 2.00E-09, avg # of iterations = 3.0 total cpu time spent up to now is 16.46 secs total energy = -37.93215771 Ry Harris-Foulkes estimate = -37.93215801 Ry estimated scf accuracy < 0.00000062 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.81E-09, avg # of iterations = 2.0 87 2.000000 -2.000000 -2.000000 -0.652069E-04 0.493381E-04 88 2.000000 -2.000000 2.000000 -0.652060E-04 0.493406E-04 89 2.000000 2.000000 -2.000000 -0.585615E-04 -0.137449E-03 90 2.000000 2.000000 2.000000 -0.585628E-04 -0.137446E-03 total cpu time spent up to now is 16.49 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.5203 -10.2290 -9.9449 -8.3884 -7.1913 -6.5465 -5.6468 -5.0180 -4.8243 -4.5412 -2.9879 ! total energy = -37.93215778 Ry Harris-Foulkes estimate = -37.93215779 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 = 0.00223534 0.00115211 -0.00000001 atom 2 type 1 force = -0.00171002 0.00137588 -0.00000001 atom 3 type 1 force = -0.00171875 -0.00052856 -0.00162505 atom 4 type 1 force = 0.00121544 -0.00043179 -0.00138511 atom 5 type 1 force = -0.00171874 -0.00052856 0.00162506 atom 6 type 1 force = 0.00121543 -0.00043179 0.00138511 atom 7 type 2 force = 0.00011516 -0.03871296 0.00000003 atom 8 type 2 force = -0.00098416 0.02673494 -0.00000002 atom 9 type 2 force = -0.03982996 0.03643900 -0.00000002 atom 10 type 2 force = 0.04118025 -0.02506828 0.00000001 Total force = 0.086504 Total SCF correction = 0.000121 Constrained forces (Ry/au): atom 1 type 1 force = 0.00223534 0.00115211 -0.00000001 atom 2 type 1 force = -0.00171002 0.00137588 -0.00000001 atom 3 type 1 force = -0.00171875 -0.00052856 -0.00162505 atom 4 type 1 force = 0.00121544 -0.00043179 -0.00138511 atom 5 type 1 force = -0.00171874 -0.00052856 0.00162506 atom 6 type 1 force = 0.00121543 -0.00043179 0.00138511 atom 7 type 2 force = 0.00075431 -0.00011448 0.00000000 atom 8 type 2 force = -0.00023148 -0.00019858 0.00000000 atom 9 type 2 force = -0.00002309 -0.00010161 0.00000000 atom 10 type 2 force = -0.00001846 -0.00019263 0.00000000 Total force = 0.005548 Entering Dynamics: iteration = 8 = 0.94491057 ATOMIC_POSITIONS (angstrom) H -2.181079115 2.384029067 -0.000000990 H 2.208336476 2.228660255 -0.000001800 H -1.762931848 -1.803349436 1.255427757 H 1.769531304 -1.703799470 1.243059344 H -1.762933139 -1.803351735 -1.255424524 H 1.769531470 -1.703801634 -1.243057933 Si -1.101363520 1.283815832 -0.000001309 Si 1.070833658 1.191957606 -0.000001406 Si -1.143032408 -1.194875944 0.000000745 Si 1.133107124 -1.079328539 0.000000116 MEAN-FORCE ESTIMATE 0.018800 -0.010065 -0.015820 second order wave-functions extrapolation Check: negative starting charge= -0.006101 second order charge density extrapolation Check: negative starting charge= -0.006092 total cpu time spent up to now is 16.52 secs per-process dynamical memory: 10.6 Mb 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 = 2.38E-09, avg # of iterations = 2.0 total cpu time spent up to now is 16.58 secs total energy = -37.93226893 Ry Harris-Foulkes estimate = -37.93226922 Ry estimated scf accuracy < 0.00000064 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.92E-09, avg # of iterations = 2.0 87 2.000000 -2.000000 -2.000000 -0.610251E-04 0.521851E-04 88 2.000000 -2.000000 2.000000 -0.610243E-04 0.521877E-04 89 2.000000 2.000000 -2.000000 -0.549468E-04 -0.141059E-03 90 2.000000 2.000000 2.000000 -0.549481E-04 -0.141056E-03 total cpu time spent up to now is 16.60 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.5232 -10.2329 -9.9539 -8.3944 -7.1957 -6.5468 -5.6505 -5.0190 -4.8340 -4.5454 -2.9864 ! total energy = -37.93226899 Ry Harris-Foulkes estimate = -37.93226901 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 = 0.00219581 0.00081773 -0.00000001 atom 2 type 1 force = -0.00128262 0.00126022 -0.00000001 atom 3 type 1 force = -0.00198400 -0.00098290 0.00004015 atom 4 type 1 force = 0.00166212 -0.00107700 0.00032798 atom 5 type 1 force = -0.00198399 -0.00098290 -0.00004014 atom 6 type 1 force = 0.00166212 -0.00107700 -0.00032798 atom 7 type 2 force = 0.00051484 -0.03835215 0.00000003 atom 8 type 2 force = -0.00191853 0.02688472 -0.00000002 atom 9 type 2 force = -0.03922968 0.03738834 -0.00000002 atom 10 type 2 force = 0.04036392 -0.02387907 0.00000001 Total force = 0.085794 Total SCF correction = 0.000132 Constrained forces (Ry/au): atom 1 type 1 force = 0.00219581 0.00081773 -0.00000001 atom 2 type 1 force = -0.00128262 0.00126022 -0.00000001 atom 3 type 1 force = -0.00198400 -0.00098290 0.00004015 atom 4 type 1 force = 0.00166212 -0.00107700 0.00032798 atom 5 type 1 force = -0.00198399 -0.00098290 -0.00004014 atom 6 type 1 force = 0.00166212 -0.00107700 -0.00032798 atom 7 type 2 force = 0.00116826 0.00051647 0.00000000 atom 8 type 2 force = -0.00119454 0.00047889 0.00000000 atom 9 type 2 force = -0.00012234 0.00053817 0.00000000 atom 10 type 2 force = -0.00012082 0.00050832 0.00000000 Total force = 0.005519 Entering Dynamics: iteration = 9 = 0.97010748 ATOMIC_POSITIONS (angstrom) H -2.174676399 2.389645084 -0.000001027 H 2.203316012 2.234807833 -0.000001831 H -1.769278274 -1.805348542 1.249584682 H 1.774010105 -1.705329958 1.238048954 H -1.769279538 -1.805350841 -1.249581419 H 1.774010246 -1.705332121 -1.238047528 Si -1.100381401 1.282783371 -0.000001313 Si 1.072267171 1.190649042 -0.000001402 Si -1.143072220 -1.195891302 0.000000758 Si 1.133084301 -1.080676565 0.000000127 MEAN-FORCE ESTIMATE 0.018864 -0.010379 -0.016229 second order wave-functions extrapolation Check: negative starting charge= -0.006092 second order charge density extrapolation Check: negative starting charge= -0.006073 total cpu time spent up to now is 16.64 secs per-process dynamical memory: 10.6 Mb 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 = 4.17E-09, avg # of iterations = 2.0 total cpu time spent up to now is 16.69 secs total energy = -37.93237181 Ry Harris-Foulkes estimate = -37.93237228 Ry estimated scf accuracy < 0.00000109 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 2.0 total cpu time spent up to now is 16.72 secs total energy = -37.93237188 Ry Harris-Foulkes estimate = -37.93237192 Ry estimated scf accuracy < 0.00000010 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 4.72E-10, avg # of iterations = 2.0 87 2.000000 -2.000000 -2.000000 -0.570574E-04 0.563007E-04 88 2.000000 -2.000000 2.000000 -0.570566E-04 0.563033E-04 89 2.000000 2.000000 -2.000000 -0.520331E-04 -0.146494E-03 90 2.000000 2.000000 2.000000 -0.520343E-04 -0.146491E-03 total cpu time spent up to now is 16.75 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.5259 -10.2351 -9.9607 -8.3972 -7.2000 -6.5394 -5.6472 -5.0213 -4.8467 -4.5510 -2.9855 ! total energy = -37.93237192 Ry Harris-Foulkes estimate = -37.93237192 Ry estimated scf accuracy < 5.7E-09 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00225785 0.00024986 -0.00000001 atom 2 type 1 force = -0.00110264 0.00072893 -0.00000001 atom 3 type 1 force = -0.00185147 -0.00110955 0.00135292 atom 4 type 1 force = 0.00171516 -0.00137898 0.00162850 atom 5 type 1 force = -0.00185146 -0.00110956 -0.00135291 atom 6 type 1 force = 0.00171515 -0.00137898 -0.00162849 atom 7 type 2 force = 0.00071389 -0.03776845 0.00000003 atom 8 type 2 force = -0.00256168 0.02737518 -0.00000002 atom 9 type 2 force = -0.03936890 0.03771378 -0.00000002 atom 10 type 2 force = 0.04033411 -0.02332223 0.00000001 Total force = 0.085795 Total SCF correction = 0.000055 Constrained forces (Ry/au): atom 1 type 1 force = 0.00225785 0.00024986 -0.00000001 atom 2 type 1 force = -0.00110264 0.00072893 -0.00000001 atom 3 type 1 force = -0.00185147 -0.00110955 0.00135292 atom 4 type 1 force = 0.00171516 -0.00137898 0.00162850 atom 5 type 1 force = -0.00185146 -0.00110956 -0.00135291 atom 6 type 1 force = 0.00171515 -0.00137898 -0.00162849 atom 7 type 2 force = 0.00138104 0.00096716 0.00000000 atom 8 type 2 force = -0.00185536 0.00099625 0.00000000 atom 9 type 2 force = -0.00020297 0.00099444 0.00000000 atom 10 type 2 force = -0.00020530 0.00104043 0.00000000 Total force = 0.006657 Entering Dynamics: iteration = 10 = 0.98053958 ATOMIC_POSITIONS (angstrom) H -2.166062108 2.397196666 -0.000001077 H 2.197090356 2.243274314 -0.000001874 H -1.778420595 -1.808725940 1.243930916 H 1.780821792 -1.708313326 1.233602859 H -1.778421825 -1.808728243 -1.243927613 H 1.780821898 -1.708315491 -1.233601411 Si -1.098913850 1.282106391 -0.000001320 Si 1.073453181 1.189681026 -0.000001400 Si -1.143271809 -1.196538616 0.000000776 Si 1.132902964 -1.081680781 0.000000144 MEAN-FORCE ESTIMATE 0.018910 -0.010635 -0.016566 second order wave-functions extrapolation Check: negative starting charge= -0.006073 second order charge density extrapolation Check: negative starting charge= -0.006044 total cpu time spent up to now is 16.79 secs per-process dynamical memory: 10.6 Mb 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 = 2.40E-09, avg # of iterations = 2.0 total cpu time spent up to now is 16.84 secs total energy = -37.93246689 Ry Harris-Foulkes estimate = -37.93246709 Ry estimated scf accuracy < 0.00000062 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.80E-09, avg # of iterations = 2.0 87 2.000000 -2.000000 -2.000000 -0.537305E-04 0.616931E-04 88 2.000000 -2.000000 2.000000 -0.537297E-04 0.616957E-04 89 2.000000 2.000000 -2.000000 -0.503528E-04 -0.153654E-03 90 2.000000 2.000000 2.000000 -0.503540E-04 -0.153651E-03 total cpu time spent up to now is 16.87 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.5287 -10.2359 -9.9636 -8.3969 -7.2053 -6.5218 -5.6333 -5.0267 -4.8615 -4.5586 -2.9867 ! total energy = -37.93246693 Ry Harris-Foulkes estimate = -37.93246693 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 = 0.00223126 -0.00038819 -0.00000001 atom 2 type 1 force = -0.00111992 -0.00014717 -0.00000001 atom 3 type 1 force = -0.00114221 -0.00072412 0.00193898 atom 4 type 1 force = 0.00115134 -0.00112940 0.00207294 atom 5 type 1 force = -0.00114221 -0.00072412 -0.00193897 atom 6 type 1 force = 0.00115133 -0.00112940 -0.00207294 atom 7 type 2 force = 0.00053696 -0.03711900 0.00000003 atom 8 type 2 force = -0.00259657 0.02811819 -0.00000002 atom 9 type 2 force = -0.04057565 0.03708147 -0.00000002 atom 10 type 2 force = 0.04150567 -0.02383826 0.00000001 Total force = 0.086714 Total SCF correction = 0.000148 Constrained forces (Ry/au): atom 1 type 1 force = 0.00223126 -0.00038819 -0.00000001 atom 2 type 1 force = -0.00111992 -0.00014717 -0.00000001 atom 3 type 1 force = -0.00114221 -0.00072412 0.00193898 atom 4 type 1 force = 0.00115134 -0.00112940 0.00207294 atom 5 type 1 force = -0.00114221 -0.00072412 -0.00193897 atom 6 type 1 force = 0.00115133 -0.00112940 -0.00207294 atom 7 type 2 force = 0.00121920 0.00100351 0.00000000 atom 8 type 2 force = -0.00188896 0.00108307 0.00000000 atom 9 type 2 force = -0.00022747 0.00102940 0.00000000 atom 10 type 2 force = -0.00023236 0.00112643 0.00000000 Total force = 0.006407 Entering Dynamics: iteration = 11 = 0.96450328 ATOMIC_POSITIONS (angstrom) H -2.155160772 2.405022662 -0.000001139 H 2.189861225 2.252222505 -0.000001927 H -1.789262245 -1.813151541 1.240784987 H 1.789290995 -1.712808475 1.231839047 H -1.789263435 -1.813153856 -1.240781633 H 1.789291060 -1.712810649 -1.231837570 Si -1.096653460 1.282456267 -0.000001329 Si 1.073212527 1.189842691 -0.000001401 Si -1.143751336 -1.196138106 0.000000800 Si 1.132435442 -1.081525497 0.000000165 MEAN-FORCE ESTIMATE 0.018923 -0.010876 -0.016897 second order wave-functions extrapolation Check: negative starting charge= -0.006044 second order charge density extrapolation Check: negative starting charge= -0.006014 total cpu time spent up to now is 16.90 secs per-process dynamical memory: 10.6 Mb 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 = 3.85E-09, avg # of iterations = 3.0 total cpu time spent up to now is 16.96 secs total energy = -37.93252629 Ry Harris-Foulkes estimate = -37.93252647 Ry estimated scf accuracy < 0.00000106 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 4.81E-09, avg # of iterations = 2.0 total cpu time spent up to now is 16.98 secs total energy = -37.93252639 Ry Harris-Foulkes estimate = -37.93252636 Ry estimated scf accuracy < 0.00000019 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 8.49E-10, avg # of iterations = 2.0 87 2.000000 -2.000000 -2.000000 -0.523950E-04 0.674260E-04 88 2.000000 -2.000000 2.000000 -0.523943E-04 0.674286E-04 89 2.000000 2.000000 -2.000000 -0.513234E-04 -0.161555E-03 90 2.000000 2.000000 2.000000 -0.513246E-04 -0.161552E-03 total cpu time spent up to now is 17.01 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.5313 -10.2350 -9.9578 -8.3923 -7.2107 -6.4925 -5.6060 -5.0344 -4.8743 -4.5663 -2.9921 ! total energy = -37.93252643 Ry Harris-Foulkes estimate = -37.93252641 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 = 0.00169269 -0.00049342 -0.00000001 atom 2 type 1 force = -0.00114833 -0.00097876 -0.00000001 atom 3 type 1 force = 0.00033883 0.00044305 0.00100145 atom 4 type 1 force = -0.00032869 0.00006549 0.00081257 atom 5 type 1 force = 0.00033884 0.00044305 -0.00100145 atom 6 type 1 force = -0.00032869 0.00006549 -0.00081257 atom 7 type 2 force = -0.00047109 -0.03698271 0.00000003 atom 8 type 2 force = -0.00128025 0.02863802 -0.00000002 atom 9 type 2 force = -0.04330081 0.03493614 -0.00000002 atom 10 type 2 force = 0.04448749 -0.02613634 0.00000001 Total force = 0.089202 Total SCF correction = 0.000069 Constrained forces (Ry/au): atom 1 type 1 force = 0.00169269 -0.00049342 -0.00000001 atom 2 type 1 force = -0.00114833 -0.00097876 -0.00000001 atom 3 type 1 force = 0.00033883 0.00044305 0.00100145 atom 4 type 1 force = -0.00032869 0.00006549 0.00081257 atom 5 type 1 force = 0.00033884 0.00044305 -0.00100145 atom 6 type 1 force = -0.00032869 0.00006549 -0.00081257 atom 7 type 2 force = 0.00023313 0.00007793 0.00000000 atom 8 type 2 force = -0.00053722 0.00014090 0.00000000 atom 9 type 2 force = -0.00012860 0.00008480 0.00000000 atom 10 type 2 force = -0.00013196 0.00015147 0.00000000 Total force = 0.003161 Damped Dynamics: convergence achieved in 12 steps End of damped dynamics calculation Final energy = -37.9325264257 Ry new unit-cell volume = 2744.00000 a.u.^3 ( 406.61884 Ang^3 ) 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 -2.155160772 2.405022662 -0.000001139 H 2.189861225 2.252222505 -0.000001927 H -1.789262245 -1.813151541 1.240784987 H 1.789290995 -1.712808475 1.231839047 H -1.789263435 -1.813153856 -1.240781633 H 1.789291060 -1.712810649 -1.231837570 Si -1.096653460 1.282456267 -0.000001329 Si 1.073212527 1.189842691 -0.000001401 Si -1.143751336 -1.196138106 0.000000800 Si 1.132435442 -1.081525497 0.000000165 MEAN-FORCE ESTIMATE 0.018893 -0.011135 -0.017287 adiabatic switch of the system to the new coarse-grained positions second order wave-functions extrapolation charge density from previous step total cpu time spent up to now is 17.03 secs per-process dynamical memory: 10.6 Mb 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 = 6.01E-10, avg # of iterations = 5.0 87 2.000000 -2.000000 -2.000000 -0.524106E-04 0.674281E-04 88 2.000000 -2.000000 2.000000 -0.524099E-04 0.674307E-04 89 2.000000 2.000000 -2.000000 -0.513359E-04 -0.161565E-03 90 2.000000 2.000000 2.000000 -0.513371E-04 -0.161562E-03 total cpu time spent up to now is 17.10 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.5312 -10.2350 -9.9577 -8.3921 -7.2106 -6.4925 -5.6059 -5.0344 -4.8742 -4.5662 -2.9922 ! total energy = -37.93252644 Ry Harris-Foulkes estimate = -37.93252644 Ry estimated scf accuracy < 4.3E-09 Ry convergence has been achieved in 1 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00171367 -0.00049376 -0.00000001 atom 2 type 1 force = -0.00116109 -0.00097960 -0.00000001 atom 3 type 1 force = 0.00033729 0.00044331 0.00100301 atom 4 type 1 force = -0.00032917 0.00006570 0.00081598 atom 5 type 1 force = 0.00033730 0.00044330 -0.00100301 atom 6 type 1 force = -0.00032918 0.00006570 -0.00081597 atom 7 type 2 force = -0.00046488 -0.03697857 0.00000003 atom 8 type 2 force = -0.00128703 0.02863987 -0.00000002 atom 9 type 2 force = -0.04330440 0.03493093 -0.00000002 atom 10 type 2 force = 0.04448749 -0.02613687 0.00000001 Total force = 0.089202 Total SCF correction = 0.000070 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 = 0.00171367 -0.00049376 -0.00000001 atom 2 type 1 force = -0.00116109 -0.00097960 -0.00000001 atom 3 type 1 force = 0.00033729 0.00044331 0.00100301 atom 4 type 1 force = -0.00032917 0.00006570 0.00081598 atom 5 type 1 force = 0.00033730 0.00044330 -0.00100301 atom 6 type 1 force = -0.00032918 0.00006570 -0.00081597 atom 7 type 2 force = 0.00025253 0.00077639 0.00000000 atom 8 type 2 force = -0.00054838 0.00031074 0.00000000 atom 9 type 2 force = 0.00003257 -0.00060577 0.00000001 atom 10 type 2 force = -0.00030554 -0.00002601 0.00000000 Total force = 0.003347 ATOMIC_POSITIONS (angstrom) H -2.154936909 2.404958160 -0.000001140 H 2.189709549 2.252094537 -0.000001927 H -1.789218184 -1.813093631 1.240916013 H 1.789247994 -1.712799893 1.231945641 H -1.789219373 -1.813095946 -1.240912659 H 1.789248058 -1.712802066 -1.231944162 Si -1.096231793 1.303012407 -0.000001347 Si 1.073011731 1.194836899 -0.000001405 Si -1.138979815 -1.216412341 0.000000817 Si 1.127368744 -1.086742125 0.000000171 kinetic energy (Ekin) = 0.00000000 Ry temperature = 0.00000000 K Ekin + Etot (const) = -37.93252644 Ry MEAN-FORCE ESTIMATE 1.589486 -0.067727 -0.834983 Check: negative starting charge= -0.006014 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.005991 negative rho (up, down): 0.106E-05 0.000E+00 total cpu time spent up to now is 17.13 secs per-process dynamical memory: 10.6 Mb 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): 0.173E-06 0.000E+00 total cpu time spent up to now is 17.17 secs total energy = -37.92890384 Ry Harris-Foulkes estimate = -37.92894568 Ry estimated scf accuracy < 0.00014950 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 6.80E-07, avg # of iterations = 2.0 total cpu time spent up to now is 17.20 secs total energy = -37.92892204 Ry Harris-Foulkes estimate = -37.92892171 Ry estimated scf accuracy < 0.00002278 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.04E-07, avg # of iterations = 1.0 total cpu time spent up to now is 17.23 secs total energy = -37.92892355 Ry Harris-Foulkes estimate = -37.92892282 Ry estimated scf accuracy < 0.00000581 Ry iteration # 4 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.64E-08, avg # of iterations = 2.0 total cpu time spent up to now is 17.26 secs total energy = -37.92892379 Ry Harris-Foulkes estimate = -37.92892391 Ry estimated scf accuracy < 0.00000029 Ry iteration # 5 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.30E-09, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.507778E-04 0.641586E-04 88 2.000000 -2.000000 2.000000 -0.507771E-04 0.641613E-04 89 2.000000 2.000000 -2.000000 -0.501533E-04 -0.165928E-03 90 2.000000 2.000000 2.000000 -0.501545E-04 -0.165925E-03 total cpu time spent up to now is 17.29 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.4988 -10.2762 -9.9390 -8.4271 -7.2048 -6.5152 -5.6263 -5.0781 -4.8774 -4.4893 -2.9758 ! total energy = -37.92892385 Ry Harris-Foulkes estimate = -37.92892390 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 = -0.00307523 0.00578394 -0.00000001 atom 2 type 1 force = 0.00051728 0.00014572 -0.00000001 atom 3 type 1 force = -0.00073937 -0.00130891 0.00305965 atom 4 type 1 force = -0.00040480 0.00001238 0.00072258 atom 5 type 1 force = -0.00073936 -0.00130892 -0.00305964 atom 6 type 1 force = -0.00040480 0.00001238 -0.00072257 atom 7 type 2 force = 0.00460377 -0.05079023 0.00000004 atom 8 type 2 force = -0.00319026 0.02376682 -0.00000002 atom 9 type 2 force = -0.04487798 0.04504390 -0.00000002 atom 10 type 2 force = 0.04831075 -0.02135707 0.00000001 Total force = 0.100383 Total SCF correction = 0.000309 Entering Dynamics: iteration = 2 time = 0.0015 pico-seconds Constrained forces (Ry/au): atom 1 type 1 force = -0.00307523 0.00578394 -0.00000001 atom 2 type 1 force = 0.00051728 0.00014572 -0.00000001 atom 3 type 1 force = -0.00073937 -0.00130891 0.00305965 atom 4 type 1 force = -0.00040480 0.00001238 0.00072258 atom 5 type 1 force = -0.00073936 -0.00130892 -0.00305964 atom 6 type 1 force = -0.00040480 0.00001238 -0.00072257 atom 7 type 2 force = 0.00543887 -0.00157254 -0.00000001 atom 8 type 2 force = -0.00261984 -0.00017603 0.00000000 atom 9 type 2 force = 0.00105574 -0.00149789 0.00000000 atom 10 type 2 force = 0.00097151 -0.00009012 0.00000000 Total force = 0.010539 ATOMIC_POSITIONS (angstrom) H -2.155114774 2.405649232 -0.000001142 H 2.189625447 2.251985605 -0.000001929 H -1.789270708 -1.813206708 1.241446731 H 1.789152113 -1.712789693 1.232146627 H -1.789271896 -1.813209024 -1.241443375 H 1.789152176 -1.712791867 -1.232145147 Si -1.095099665 1.323361053 -0.000001366 Si 1.072468843 1.199801988 -0.000001409 Si -1.134016523 -1.236877102 0.000000834 Si 1.122374989 -1.091967483 0.000000177 kinetic energy (Ekin) = 0.00676580 Ry temperature = 89.01945325 K Ekin + Etot (const) = -37.92215805 Ry MEAN-FORCE ESTIMATE 1.067862 -0.049143 -0.564463 first order wave-functions extrapolation Check: negative starting charge= -0.005991 first order charge density extrapolation Check: negative starting charge= -0.005971 total cpu time spent up to now is 17.32 secs per-process dynamical memory: 10.6 Mb 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 = 4.25E-09, avg # of iterations = 4.0 total cpu time spent up to now is 17.39 secs total energy = -37.92435391 Ry Harris-Foulkes estimate = -37.92435438 Ry estimated scf accuracy < 0.00000152 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 6.91E-09, avg # of iterations = 3.0 total cpu time spent up to now is 17.42 secs total energy = -37.92435416 Ry Harris-Foulkes estimate = -37.92435422 Ry estimated scf accuracy < 0.00000034 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.55E-09, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.499418E-04 0.612458E-04 88 2.000000 -2.000000 2.000000 -0.499411E-04 0.612485E-04 89 2.000000 2.000000 -2.000000 -0.495465E-04 -0.170385E-03 90 2.000000 2.000000 2.000000 -0.495477E-04 -0.170382E-03 total cpu time spent up to now is 17.45 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.4695 -10.3164 -9.9215 -8.4588 -7.1966 -6.5377 -5.6450 -5.1219 -4.8830 -4.4085 -2.9614 ! total energy = -37.92435423 Ry Harris-Foulkes estimate = -37.92435421 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 = -0.00768018 0.01172626 -0.00000001 atom 2 type 1 force = 0.00208078 0.00118959 -0.00000001 atom 3 type 1 force = -0.00175383 -0.00287426 0.00490408 atom 4 type 1 force = -0.00046776 -0.00003464 0.00060265 atom 5 type 1 force = -0.00175383 -0.00287427 -0.00490407 atom 6 type 1 force = -0.00046777 -0.00003464 -0.00060264 atom 7 type 2 force = 0.00892904 -0.06284297 0.00000004 atom 8 type 2 force = -0.00439030 0.01908366 -0.00000002 atom 9 type 2 force = -0.04679339 0.05332572 -0.00000003 atom 10 type 2 force = 0.05229724 -0.01666445 0.00000000 Total force = 0.112839 Total SCF correction = 0.000115 Entering Dynamics: iteration = 3 time = 0.0022 pico-seconds Constrained forces (Ry/au): atom 1 type 1 force = -0.00768018 0.01172626 -0.00000001 atom 2 type 1 force = 0.00208078 0.00118959 -0.00000001 atom 3 type 1 force = -0.00175383 -0.00287426 0.00490408 atom 4 type 1 force = -0.00046776 -0.00003464 0.00060265 atom 5 type 1 force = -0.00175383 -0.00287427 -0.00490407 atom 6 type 1 force = -0.00046777 -0.00003464 -0.00060264 atom 7 type 2 force = 0.00983541 -0.00321536 -0.00000001 atom 8 type 2 force = -0.00396478 -0.00045701 0.00000000 atom 9 type 2 force = 0.00217692 -0.00309872 0.00000000 atom 10 type 2 force = 0.00199503 -0.00032695 0.00000000 Total force = 0.020386 ATOMIC_POSITIONS (angstrom) H -2.156295926 2.407872143 -0.000001145 H 2.189813165 2.252032073 -0.000001931 H -1.789552341 -1.813695259 1.242618086 H 1.788995127 -1.712784019 1.232426338 H -1.789553528 -1.813697578 -1.242614726 H 1.788995187 -1.712786193 -1.232424857 Si -1.092682723 1.343288520 -0.000001386 Si 1.071408136 1.204702213 -0.000001413 Si -1.128712235 -1.257741877 0.000000852 Si 1.117585140 -1.097234021 0.000000183 kinetic energy (Ekin) = 0.00682012 Ry temperature = 89.73416967 K Ekin + Etot (const) = -37.91753412 Ry MEAN-FORCE ESTIMATE 0.808350 -0.039300 -0.429594 second order wave-functions extrapolation Check: negative starting charge= -0.005971 second order charge density extrapolation Check: negative starting charge= -0.005954 total cpu time spent up to now is 17.48 secs per-process dynamical memory: 10.6 Mb 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 = 2.71E-08, avg # of iterations = 4.0 total cpu time spent up to now is 17.54 secs total energy = -37.91906157 Ry Harris-Foulkes estimate = -37.91906753 Ry estimated scf accuracy < 0.00001160 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 5.27E-08, avg # of iterations = 3.0 total cpu time spent up to now is 17.57 secs total energy = -37.91906425 Ry Harris-Foulkes estimate = -37.91906540 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 87 2.000000 -2.000000 -2.000000 -0.505271E-04 0.587244E-04 88 2.000000 -2.000000 2.000000 -0.505263E-04 0.587270E-04 89 2.000000 2.000000 -2.000000 -0.498981E-04 -0.175098E-03 90 2.000000 2.000000 2.000000 -0.498993E-04 -0.175095E-03 total cpu time spent up to now is 17.60 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.4449 -10.3562 -9.9045 -8.4842 -7.1860 -6.5611 -5.6632 -5.1665 -4.8907 -4.3260 -2.9503 ! total energy = -37.91906484 Ry Harris-Foulkes estimate = -37.91906484 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 = -0.01134504 0.01658666 -0.00000001 atom 2 type 1 force = 0.00339196 0.00202359 -0.00000001 atom 3 type 1 force = -0.00256438 -0.00415701 0.00635487 atom 4 type 1 force = -0.00053141 -0.00007645 0.00049229 atom 5 type 1 force = -0.00256438 -0.00415702 -0.00635485 atom 6 type 1 force = -0.00053141 -0.00007645 -0.00049228 atom 7 type 2 force = 0.01127595 -0.07254802 0.00000005 atom 8 type 2 force = -0.00432461 0.01466350 -0.00000001 atom 9 type 2 force = -0.04915874 0.05977976 -0.00000004 atom 10 type 2 force = 0.05635205 -0.01203856 0.00000000 Total force = 0.124434 Total SCF correction = 0.000101 Entering Dynamics: iteration = 4 time = 0.0029 pico-seconds Constrained forces (Ry/au): atom 1 type 1 force = -0.01134504 0.01658666 -0.00000001 atom 2 type 1 force = 0.00339196 0.00202359 -0.00000001 atom 3 type 1 force = -0.00256438 -0.00415701 0.00635487 atom 4 type 1 force = -0.00053141 -0.00007645 0.00049229 atom 5 type 1 force = -0.00256438 -0.00415702 -0.00635485 atom 6 type 1 force = -0.00053141 -0.00007645 -0.00049228 atom 7 type 2 force = 0.01221792 -0.00454605 -0.00000001 atom 8 type 2 force = -0.00401727 -0.00065750 0.00000000 atom 9 type 2 force = 0.00311341 -0.00441982 0.00000000 atom 10 type 2 force = 0.00283060 -0.00051995 0.00000000 Total force = 0.027803 ATOMIC_POSITIONS (angstrom) H -2.158959116 2.412261823 -0.000001148 H 2.190443985 2.252342889 -0.000001935 H -1.790168967 -1.814726854 1.244619597 H 1.788768722 -1.712788331 1.232770360 H -1.790170153 -1.814729176 -1.244616231 H 1.788768778 -1.712790507 -1.232768875 Si -1.088669703 1.362623033 -0.000001407 Si 1.069822725 1.209512282 -0.000001418 Si -1.122940798 -1.279180621 0.000000870 Si 1.113104529 -1.102568537 0.000000189 kinetic energy (Ekin) = 0.00701861 Ry temperature = 92.34582552 K Ekin + Etot (const) = -37.91204623 Ry MEAN-FORCE ESTIMATE 0.653481 -0.032973 -0.349010 second order wave-functions extrapolation Check: negative starting charge= -0.005954 second order charge density extrapolation Check: negative starting charge= -0.005938 total cpu time spent up to now is 17.63 secs per-process dynamical memory: 10.6 Mb 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 = 2.87E-08, avg # of iterations = 2.0 total cpu time spent up to now is 17.68 secs total energy = -37.91331968 Ry Harris-Foulkes estimate = -37.91332365 Ry estimated scf accuracy < 0.00000766 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 3.48E-08, avg # of iterations = 3.0 total cpu time spent up to now is 17.72 secs total energy = -37.91332141 Ry Harris-Foulkes estimate = -37.91332217 Ry estimated scf accuracy < 0.00000200 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 9.10E-09, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.530304E-04 0.567707E-04 88 2.000000 -2.000000 2.000000 -0.530297E-04 0.567733E-04 89 2.000000 2.000000 -2.000000 -0.516239E-04 -0.180095E-03 90 2.000000 2.000000 2.000000 -0.516251E-04 -0.180092E-03 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): -12.4245 -10.3939 -9.8854 -8.5001 -7.1724 -6.5829 -5.6793 -5.2104 -4.9006 -4.2423 -2.9425 ! total energy = -37.91332175 Ry Harris-Foulkes estimate = -37.91332176 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 = -0.01343382 0.01977454 -0.00000001 atom 2 type 1 force = 0.00433925 0.00254507 -0.00000001 atom 3 type 1 force = -0.00311832 -0.00511832 0.00726162 atom 4 type 1 force = -0.00053076 -0.00015120 0.00042191 atom 5 type 1 force = -0.00311832 -0.00511833 -0.00726161 atom 6 type 1 force = -0.00053077 -0.00015120 -0.00042191 atom 7 type 2 force = 0.01074233 -0.07933492 0.00000005 atom 8 type 2 force = -0.00258581 0.01057294 -0.00000001 atom 9 type 2 force = -0.05224399 0.06441886 -0.00000004 atom 10 type 2 force = 0.06048020 -0.00743744 -0.00000001 Total force = 0.133774 Total SCF correction = 0.000068 Entering Dynamics: iteration = 5 time = 0.0036 pico-seconds Constrained forces (Ry/au): atom 1 type 1 force = -0.01343382 0.01977454 -0.00000001 atom 2 type 1 force = 0.00433925 0.00254507 -0.00000001 atom 3 type 1 force = -0.00311832 -0.00511832 0.00726162 atom 4 type 1 force = -0.00053076 -0.00015120 0.00042191 atom 5 type 1 force = -0.00311832 -0.00511833 -0.00726161 atom 6 type 1 force = -0.00053077 -0.00015120 -0.00042191 atom 7 type 2 force = 0.01170325 -0.00526207 -0.00000001 atom 8 type 2 force = -0.00237415 -0.00073370 0.00000000 atom 9 type 2 force = 0.00371303 -0.00515837 0.00000000 atom 10 type 2 force = 0.00335060 -0.00062642 0.00000000 Total force = 0.031590 ATOMIC_POSITIONS (angstrom) H -2.163377209 2.419234714 -0.000001153 H 2.191641655 2.252986176 -0.000001939 H -1.791192948 -1.816427070 1.247569716 H 1.788472981 -1.712812395 1.233169497 H -1.791194133 -1.816429398 -1.247566344 H 1.788473034 -1.712814572 -1.233168008 Si -1.083127819 1.381272492 -0.000001430 Si 1.067927239 1.214222890 -0.000001423 Si -1.116618956 -1.301290401 0.000000888 Si 1.108996159 -1.107986433 0.000000196 kinetic energy (Ekin) = 0.00745617 Ry temperature = 98.10291339 K Ekin + Etot (const) = -37.90586558 Ry MEAN-FORCE ESTIMATE 0.550741 -0.028419 -0.295600 calculation of the mean force second order wave-functions extrapolation charge density from previous step total cpu time spent up to now is 17.76 secs per-process dynamical memory: 10.6 Mb 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 total cpu time spent up to now is 17.81 secs total energy = -37.90393967 Ry Harris-Foulkes estimate = -37.91259060 Ry estimated scf accuracy < 0.01650556 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 7.50E-05, avg # of iterations = 2.0 total cpu time spent up to now is 17.84 secs total energy = -37.90725158 Ry Harris-Foulkes estimate = -37.90737864 Ry estimated scf accuracy < 0.00031684 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.44E-06, avg # of iterations = 2.0 total cpu time spent up to now is 17.87 secs total energy = -37.90731568 Ry Harris-Foulkes estimate = -37.90732018 Ry estimated scf accuracy < 0.00003444 Ry iteration # 4 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.57E-07, avg # of iterations = 2.0 total cpu time spent up to now is 17.90 secs total energy = -37.90731926 Ry Harris-Foulkes estimate = -37.90731919 Ry estimated scf accuracy < 0.00000672 Ry iteration # 5 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 3.06E-08, avg # of iterations = 2.0 total cpu time spent up to now is 17.93 secs total energy = -37.90731994 Ry Harris-Foulkes estimate = -37.90731978 Ry estimated scf accuracy < 0.00000099 Ry iteration # 6 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 4.50E-09, avg # of iterations = 2.0 total cpu time spent up to now is 17.96 secs total energy = -37.90731996 Ry Harris-Foulkes estimate = -37.90732002 Ry estimated scf accuracy < 0.00000014 Ry iteration # 7 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 6.57E-10, avg # of iterations = 4.0 total cpu time spent up to now is 18.00 secs total energy = -37.90731999 Ry Harris-Foulkes estimate = -37.90732003 Ry estimated scf accuracy < 0.00000015 Ry iteration # 8 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 6.57E-10, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.577693E-04 0.552007E-04 88 2.000000 -2.000000 2.000000 -0.577686E-04 0.552034E-04 89 2.000000 2.000000 -2.000000 -0.548163E-04 -0.185419E-03 90 2.000000 2.000000 2.000000 -0.548175E-04 -0.185416E-03 total cpu time spent up to now is 18.02 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.4078 -10.4295 -9.8644 -8.5064 -7.1561 -6.6039 -5.6947 -5.2536 -4.9125 -4.1584 -2.9381 ! total energy = -37.90732001 Ry Harris-Foulkes estimate = -37.90732001 Ry estimated scf accuracy < 4.7E-09 Ry convergence has been achieved in 8 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.01351342 0.02095960 -0.00000001 atom 2 type 1 force = 0.00492944 0.00275777 -0.00000001 atom 3 type 1 force = -0.00330545 -0.00571214 0.00748185 atom 4 type 1 force = -0.00049479 -0.00023842 0.00038389 atom 5 type 1 force = -0.00330545 -0.00571216 -0.00748183 atom 6 type 1 force = -0.00049479 -0.00023842 -0.00038388 atom 7 type 2 force = 0.00700815 -0.08305781 0.00000006 atom 8 type 2 force = 0.00067010 0.00677779 -0.00000001 atom 9 type 2 force = -0.05611486 0.06729844 -0.00000005 atom 10 type 2 force = 0.06462106 -0.00283466 -0.00000001 Total force = 0.140391 Total SCF correction = 0.000046 Constrained forces (Ry/au): atom 1 type 1 force = -0.01351342 0.02095960 -0.00000001 atom 2 type 1 force = 0.00492944 0.00275777 -0.00000001 atom 3 type 1 force = -0.00330545 -0.00571214 0.00748185 atom 4 type 1 force = -0.00049479 -0.00023842 0.00038389 atom 5 type 1 force = -0.00330545 -0.00571216 -0.00748183 atom 6 type 1 force = -0.00049479 -0.00023842 -0.00038388 atom 7 type 2 force = 0.00797947 -0.00525674 -0.00000001 atom 8 type 2 force = 0.00080236 -0.00070073 0.00000000 atom 9 type 2 force = 0.00389902 -0.00520580 0.00000000 atom 10 type 2 force = 0.00350359 -0.00065296 0.00000000 Total force = 0.031642 Damped Dynamics Calculation Entering Dynamics: iteration = 1 ATOMIC_POSITIONS (angstrom) H -2.165142511 2.421972733 -0.000001154 H 2.192285603 2.253346432 -0.000001940 H -1.791624749 -1.817173266 1.248547094 H 1.788408346 -1.712843541 1.233219645 H -1.791625934 -1.817175596 -1.248543719 H 1.788408398 -1.712845718 -1.233218155 Si -1.082085435 1.380585787 -0.000001431 Si 1.068032054 1.214131351 -0.000001423 Si -1.116109614 -1.301970451 0.000000888 Si 1.109453844 -1.108071731 0.000000196 MEAN-FORCE ESTIMATE 0.019452 -0.001870 -0.015304 Check: negative starting charge= -0.005921 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.005920 negative rho (up, down): 0.142E-06 0.000E+00 total cpu time spent up to now is 18.05 secs per-process dynamical memory: 10.6 Mb 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 = 1.16E-08, avg # of iterations = 3.0 total cpu time spent up to now is 18.10 secs total energy = -37.90755322 Ry Harris-Foulkes estimate = -37.90755379 Ry estimated scf accuracy < 0.00000317 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.44E-08, avg # of iterations = 2.0 total cpu time spent up to now is 18.13 secs total energy = -37.90755352 Ry Harris-Foulkes estimate = -37.90755347 Ry estimated scf accuracy < 0.00000062 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.84E-09, avg # of iterations = 1.0 87 2.000000 -2.000000 -2.000000 -0.597963E-04 0.554326E-04 88 2.000000 -2.000000 2.000000 -0.597956E-04 0.554353E-04 89 2.000000 2.000000 -2.000000 -0.561850E-04 -0.185772E-03 90 2.000000 2.000000 2.000000 -0.561862E-04 -0.185769E-03 total cpu time spent up to now is 18.15 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.4082 -10.4270 -9.8602 -8.4976 -7.1535 -6.6025 -5.6942 -5.2531 -4.9127 -4.1583 -2.9394 ! total energy = -37.90755359 Ry Harris-Foulkes estimate = -37.90755354 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 = -0.01159622 0.01912791 -0.00000001 atom 2 type 1 force = 0.00464745 0.00250291 -0.00000001 atom 3 type 1 force = -0.00297733 -0.00545204 0.00686610 atom 4 type 1 force = -0.00042294 -0.00028001 0.00045314 atom 5 type 1 force = -0.00297734 -0.00545205 -0.00686609 atom 6 type 1 force = -0.00042294 -0.00028001 -0.00045313 atom 7 type 2 force = 0.00446873 -0.08116530 0.00000006 atom 8 type 2 force = 0.00154683 0.00700864 -0.00000001 atom 9 type 2 force = -0.05675269 0.06679762 -0.00000005 atom 10 type 2 force = 0.06448645 -0.00280767 -0.00000001 Total force = 0.138597 Total SCF correction = 0.000119 Constrained forces (Ry/au): atom 1 type 1 force = -0.01159622 0.01912791 -0.00000001 atom 2 type 1 force = 0.00464745 0.00250291 -0.00000001 atom 3 type 1 force = -0.00297733 -0.00545204 0.00686610 atom 4 type 1 force = -0.00042294 -0.00028001 0.00045314 atom 5 type 1 force = -0.00297734 -0.00545205 -0.00686609 atom 6 type 1 force = -0.00042294 -0.00028001 -0.00045313 atom 7 type 2 force = 0.00544073 -0.00452982 -0.00000001 atom 8 type 2 force = 0.00168218 -0.00057894 0.00000000 atom 9 type 2 force = 0.00348537 -0.00450502 0.00000000 atom 10 type 2 force = 0.00314104 -0.00055292 0.00000000 Total force = 0.028222 Entering Dynamics: iteration = 2 = 0.96785198 ATOMIC_POSITIONS (angstrom) H -2.170266806 2.431803661 -0.000001158 H 2.194843095 2.254617093 -0.000001944 H -1.793110428 -1.820246754 1.252119227 H 1.788223445 -1.713058306 1.233569226 H -1.793111614 -1.820249091 -1.252115844 H 1.788223493 -1.713060486 -1.233567733 Si -1.081379195 1.378561603 -0.000001436 Si 1.069974830 1.213902523 -0.000001424 Si -1.114401053 -1.304007108 0.000000890 Si 1.111004234 -1.108307133 0.000000197 MEAN-FORCE ESTIMATE 0.025741 -0.002511 -0.020443 first order wave-functions extrapolation Check: negative starting charge= -0.005920 first order charge density extrapolation Check: negative starting charge= -0.005910 negative rho (up, down): 0.547E-05 0.000E+00 total cpu time spent up to now is 18.19 secs per-process dynamical memory: 10.6 Mb 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 = 7.43E-08, avg # of iterations = 2.0 negative rho (up, down): 0.745E-06 0.000E+00 total cpu time spent up to now is 18.24 secs total energy = -37.90817998 Ry Harris-Foulkes estimate = -37.90818342 Ry estimated scf accuracy < 0.00001820 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 8.27E-08, avg # of iterations = 3.0 negative rho (up, down): 0.271E-07 0.000E+00 total cpu time spent up to now is 18.27 secs total energy = -37.90818214 Ry Harris-Foulkes estimate = -37.90818210 Ry estimated scf accuracy < 0.00000389 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 18.30 secs total energy = -37.90818293 Ry Harris-Foulkes estimate = -37.90818259 Ry estimated scf accuracy < 0.00000101 Ry iteration # 4 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 4.59E-09, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.661285E-04 0.557264E-04 88 2.000000 -2.000000 2.000000 -0.661278E-04 0.557291E-04 89 2.000000 2.000000 -2.000000 -0.605090E-04 -0.186993E-03 90 2.000000 2.000000 2.000000 -0.605101E-04 -0.186990E-03 total cpu time spent up to now is 18.33 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.4062 -10.4154 -9.8492 -8.4755 -7.1457 -6.5977 -5.6923 -5.2496 -4.9125 -4.1617 -2.9374 ! total energy = -37.90818311 Ry Harris-Foulkes estimate = -37.90818304 Ry estimated scf accuracy < 0.00000006 Ry convergence has been achieved in 4 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00651762 0.01419619 -0.00000001 atom 2 type 1 force = 0.00409608 0.00189790 -0.00000001 atom 3 type 1 force = -0.00175263 -0.00452735 0.00461917 atom 4 type 1 force = -0.00025034 -0.00040301 0.00058106 atom 5 type 1 force = -0.00175264 -0.00452736 -0.00461916 atom 6 type 1 force = -0.00025034 -0.00040302 -0.00058106 atom 7 type 2 force = 0.00000163 -0.07608617 0.00000006 atom 8 type 2 force = 0.00151002 0.00760982 -0.00000001 atom 9 type 2 force = -0.05924067 0.06488897 -0.00000004 atom 10 type 2 force = 0.06415651 -0.00264597 -0.00000001 Total force = 0.134342 Total SCF correction = 0.000068 Constrained forces (Ry/au): atom 1 type 1 force = -0.00651762 0.01419619 -0.00000001 atom 2 type 1 force = 0.00409608 0.00189790 -0.00000001 atom 3 type 1 force = -0.00175263 -0.00452735 0.00461917 atom 4 type 1 force = -0.00025034 -0.00040301 0.00058106 atom 5 type 1 force = -0.00175264 -0.00452736 -0.00461916 atom 6 type 1 force = -0.00025034 -0.00040302 -0.00058106 atom 7 type 2 force = 0.00090307 -0.00285684 -0.00000001 atom 8 type 2 force = 0.00164896 -0.00025429 0.00000000 atom 9 type 2 force = 0.00205292 -0.00287099 0.00000000 atom 10 type 2 force = 0.00182254 -0.00025123 0.00000000 Total force = 0.019569 Entering Dynamics: iteration = 3 = 0.98791637 ATOMIC_POSITIONS (angstrom) H -2.176997224 2.448531603 -0.000001167 H 2.199844683 2.256829603 -0.000001952 H -1.795151029 -1.825904723 1.257655328 H 1.787966684 -1.713612339 1.234390031 H -1.795152217 -1.825907071 -1.257651931 H 1.787966725 -1.713614525 -1.234388532 Si -1.082847235 1.375558142 -0.000001443 Si 1.073315700 1.213680698 -0.000001426 Si -1.112051441 -1.307054847 0.000000893 Si 1.113105357 -1.108550541 0.000000199 MEAN-FORCE ESTIMATE 0.028460 -0.002867 -0.023136 second order wave-functions extrapolation Check: negative starting charge= -0.005910 second order charge density extrapolation Check: negative starting charge= -0.005875 total cpu time spent up to now is 18.37 secs per-process dynamical memory: 10.6 Mb 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 = 1.53E-08, avg # of iterations = 3.0 total cpu time spent up to now is 18.42 secs total energy = -37.90879689 Ry Harris-Foulkes estimate = -37.90879922 Ry estimated scf accuracy < 0.00000517 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 3.0 total cpu time spent up to now is 18.45 secs total energy = -37.90879801 Ry Harris-Foulkes estimate = -37.90879852 Ry estimated scf accuracy < 0.00000149 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 6.78E-09, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.758906E-04 0.557219E-04 88 2.000000 -2.000000 2.000000 -0.758899E-04 0.557245E-04 89 2.000000 2.000000 -2.000000 -0.675881E-04 -0.189512E-03 90 2.000000 2.000000 2.000000 -0.675893E-04 -0.189509E-03 total cpu time spent up to now is 18.48 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.3999 -10.3941 -9.8328 -8.4427 -7.1319 -6.5893 -5.6872 -5.2419 -4.9089 -4.1704 -2.9295 ! total energy = -37.90879829 Ry Harris-Foulkes estimate = -37.90879826 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 = -0.00000937 0.00761419 -0.00000001 atom 2 type 1 force = 0.00304317 0.00079876 -0.00000001 atom 3 type 1 force = 0.00008602 -0.00311264 0.00124463 atom 4 type 1 force = -0.00011244 -0.00049380 0.00057733 atom 5 type 1 force = 0.00008602 -0.00311264 -0.00124462 atom 6 type 1 force = -0.00011245 -0.00049380 -0.00057733 atom 7 type 2 force = -0.00375901 -0.06930702 0.00000006 atom 8 type 2 force = -0.00007676 0.00881525 -0.00000001 atom 9 type 2 force = -0.06308020 0.06186678 -0.00000004 atom 10 type 2 force = 0.06393504 -0.00257507 -0.00000001 Total force = 0.129953 Total SCF correction = 0.000132 Constrained forces (Ry/au): atom 1 type 1 force = -0.00000937 0.00761419 -0.00000001 atom 2 type 1 force = 0.00304317 0.00079876 -0.00000001 atom 3 type 1 force = 0.00008602 -0.00311264 0.00124463 atom 4 type 1 force = -0.00011244 -0.00049380 0.00057733 atom 5 type 1 force = 0.00008602 -0.00311264 -0.00124462 atom 6 type 1 force = -0.00011245 -0.00049380 -0.00057733 atom 7 type 2 force = -0.00301381 -0.00085514 0.00000000 atom 8 type 2 force = 0.00006960 0.00027289 0.00000000 atom 9 type 2 force = 0.00003333 -0.00088832 0.00000000 atom 10 type 2 force = -0.00007005 0.00027050 0.00000000 Total force = 0.010115 Entering Dynamics: iteration = 4 = 0.97960300 ATOMIC_POSITIONS (angstrom) H -2.182052684 2.469907350 -0.000001183 H 2.207093504 2.259392665 -0.000001964 H -1.796596647 -1.833769168 1.263276850 H 1.787640717 -1.714596577 1.235671748 H -1.796597834 -1.833771528 -1.263273435 H 1.787640748 -1.714598774 -1.235670239 Si -1.087534610 1.372322772 -0.000001450 Si 1.076020816 1.213837150 -0.000001429 Si -1.110230947 -1.310353007 0.000000899 Si 1.114616939 -1.108414881 0.000000204 MEAN-FORCE ESTIMATE 0.029614 -0.003148 -0.024920 second order wave-functions extrapolation Check: negative starting charge= -0.005875 second order charge density extrapolation Check: negative starting charge= -0.005815 total cpu time spent up to now is 18.52 secs per-process dynamical memory: 10.6 Mb 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 = 9.27E-09, avg # of iterations = 3.0 total cpu time spent up to now is 18.57 secs total energy = -37.90905879 Ry Harris-Foulkes estimate = -37.90906035 Ry estimated scf accuracy < 0.00000350 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.59E-08, avg # of iterations = 3.0 total cpu time spent up to now is 18.60 secs total energy = -37.90905952 Ry Harris-Foulkes estimate = -37.90905990 Ry estimated scf accuracy < 0.00000117 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 5.30E-09, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.863613E-04 0.552566E-04 88 2.000000 -2.000000 2.000000 -0.863606E-04 0.552592E-04 89 2.000000 2.000000 -2.000000 -0.760524E-04 -0.193763E-03 90 2.000000 2.000000 2.000000 -0.760536E-04 -0.193760E-03 total cpu time spent up to now is 18.63 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.3920 -10.3704 -9.8174 -8.4091 -7.1169 -6.5809 -5.6803 -5.2327 -4.9018 -4.1876 -2.9189 ! total energy = -37.90905970 Ry Harris-Foulkes estimate = -37.90905969 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 = 0.00579004 0.00126642 -0.00000001 atom 2 type 1 force = 0.00116415 -0.00098108 0.00000000 atom 3 type 1 force = 0.00187541 -0.00160868 -0.00216354 atom 4 type 1 force = -0.00022837 -0.00039227 0.00021428 atom 5 type 1 force = 0.00187542 -0.00160868 0.00216355 atom 6 type 1 force = -0.00022838 -0.00039227 -0.00021427 atom 7 type 2 force = -0.00525597 -0.06268111 0.00000006 atom 8 type 2 force = -0.00221007 0.01062100 -0.00000001 atom 9 type 2 force = -0.06691086 0.05860583 -0.00000003 atom 10 type 2 force = 0.06412862 -0.00282916 -0.00000001 Total force = 0.127145 Total SCF correction = 0.000103 Constrained forces (Ry/au): atom 1 type 1 force = 0.00579004 0.00126642 -0.00000001 atom 2 type 1 force = 0.00116415 -0.00098108 0.00000000 atom 3 type 1 force = 0.00187541 -0.00160868 -0.00216354 atom 4 type 1 force = -0.00022837 -0.00039227 0.00021428 atom 5 type 1 force = 0.00187542 -0.00160868 0.00216355 atom 6 type 1 force = -0.00022838 -0.00039227 -0.00021427 atom 7 type 2 force = -0.00471757 0.00095692 0.00000000 atom 8 type 2 force = -0.00204869 0.00091139 0.00000000 atom 9 type 2 force = -0.00174170 0.00093174 0.00000000 atom 10 type 2 force = -0.00174031 0.00091652 0.00000000 Total force = 0.009772 Entering Dynamics: iteration = 5 = 0.63951895 ATOMIC_POSITIONS (angstrom) H -2.175276794 2.481197947 -0.000001203 H 2.212054066 2.258981995 -0.000001976 H -1.794318983 -1.839696580 1.262374136 H 1.787142147 -1.715633035 1.236560759 H -1.794320161 -1.839698941 -1.262370707 H 1.787142167 -1.715635243 -1.236559239 Si -1.096896440 1.372390171 -0.000001450 Si 1.074030964 1.215320358 -0.000001433 Si -1.112135554 -1.310338448 0.000000906 Si 1.112578592 -1.106932223 0.000000209 MEAN-FORCE ESTIMATE 0.029982 -0.003432 -0.026265 second order wave-functions extrapolation Check: negative starting charge= -0.005815 second order charge density extrapolation Check: negative starting charge= -0.005758 negative rho (up, down): 0.447E-05 0.000E+00 total cpu time spent up to now is 18.67 secs per-process dynamical memory: 10.6 Mb 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 = 1.92E-08, avg # of iterations = 2.0 negative rho (up, down): 0.610E-06 0.000E+00 total cpu time spent up to now is 18.72 secs total energy = -37.90927605 Ry Harris-Foulkes estimate = -37.90927482 Ry estimated scf accuracy < 0.00000463 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.10E-08, avg # of iterations = 3.0 negative rho (up, down): 0.776E-07 0.000E+00 total cpu time spent up to now is 18.75 secs total energy = -37.90927746 Ry Harris-Foulkes estimate = -37.90927675 Ry estimated scf accuracy < 0.00000096 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 4.36E-09, avg # of iterations = 3.0 total cpu time spent up to now is 18.78 secs total energy = -37.90927818 Ry Harris-Foulkes estimate = -37.90927760 Ry estimated scf accuracy < 0.00000027 Ry iteration # 4 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.23E-09, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.866857E-04 0.543804E-04 88 2.000000 -2.000000 2.000000 -0.866850E-04 0.543830E-04 89 2.000000 2.000000 -2.000000 -0.785862E-04 -0.198535E-03 90 2.000000 2.000000 2.000000 -0.785874E-04 -0.198532E-03 total cpu time spent up to now is 18.80 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.3847 -10.3623 -9.8191 -8.4102 -7.1148 -6.5789 -5.6745 -5.2257 -4.8904 -4.2101 -2.9093 ! total energy = -37.90927829 Ry Harris-Foulkes estimate = -37.90927821 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 = 0.00407792 0.00205593 -0.00000001 atom 2 type 1 force = -0.00038345 -0.00210186 0.00000000 atom 3 type 1 force = 0.00155318 -0.00146982 -0.00186865 atom 4 type 1 force = -0.00087681 0.00014493 -0.00067365 atom 5 type 1 force = 0.00155318 -0.00146982 0.00186865 atom 6 type 1 force = -0.00087681 0.00014493 0.00067366 atom 7 type 2 force = 0.00087094 -0.06330148 0.00000006 atom 8 type 2 force = -0.00468301 0.01156472 -0.00000001 atom 9 type 2 force = -0.06652828 0.05809640 -0.00000003 atom 10 type 2 force = 0.06529313 -0.00366392 -0.00000001 Total force = 0.127614 Total SCF correction = 0.000046 Constrained forces (Ry/au): atom 1 type 1 force = 0.00407792 0.00205593 -0.00000001 atom 2 type 1 force = -0.00038345 -0.00210186 0.00000000 atom 3 type 1 force = 0.00155318 -0.00146982 -0.00186865 atom 4 type 1 force = -0.00087681 0.00014493 -0.00067365 atom 5 type 1 force = 0.00155318 -0.00146982 0.00186865 atom 6 type 1 force = -0.00087681 0.00014493 0.00067366 atom 7 type 2 force = 0.00123285 0.00040998 0.00000000 atom 8 type 2 force = -0.00450602 0.00090210 0.00000000 atom 9 type 2 force = -0.00086234 0.00042188 0.00000000 atom 10 type 2 force = -0.00091170 0.00096176 0.00000000 Total force = 0.008338 Entering Dynamics: iteration = 6 = 0.97585648 ATOMIC_POSITIONS (angstrom) H -2.164335915 2.497155879 -0.000001234 H 2.217728620 2.256767842 -0.000001993 H -1.790452943 -1.848196203 1.260038551 H 1.785754875 -1.716720470 1.237016668 H -1.790454107 -1.848198563 -1.260035102 H 1.785754879 -1.716722693 -1.237015132 Si -1.106474695 1.372601927 -0.000001450 Si 1.067825055 1.217811085 -0.000001439 Si -1.114921235 -1.310156687 0.000000916 Si 1.109575470 -1.104386116 0.000000216 MEAN-FORCE ESTIMATE 0.030249 -0.003704 -0.027249 second order wave-functions extrapolation Check: negative starting charge= -0.005758 second order charge density extrapolation Check: negative starting charge= -0.005676 negative rho (up, down): 0.257E-06 0.000E+00 total cpu time spent up to now is 18.84 secs per-process dynamical memory: 10.6 Mb 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 = 3.54E-08, avg # of iterations = 2.0 total cpu time spent up to now is 18.90 secs total energy = -37.90949185 Ry Harris-Foulkes estimate = -37.90949463 Ry estimated scf accuracy < 0.00000877 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 3.99E-08, avg # of iterations = 2.0 total cpu time spent up to now is 18.92 secs total energy = -37.90949302 Ry Harris-Foulkes estimate = -37.90949297 Ry estimated scf accuracy < 0.00000106 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 4.84E-09, avg # of iterations = 1.0 total cpu time spent up to now is 18.95 secs total energy = -37.90949315 Ry Harris-Foulkes estimate = -37.90949308 Ry estimated scf accuracy < 0.00000027 Ry iteration # 4 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.863269E-04 0.538150E-04 88 2.000000 -2.000000 2.000000 -0.863261E-04 0.538177E-04 89 2.000000 2.000000 -2.000000 -0.817514E-04 -0.206099E-03 90 2.000000 2.000000 2.000000 -0.817525E-04 -0.206096E-03 total cpu time spent up to now is 18.98 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.3812 -10.3601 -9.8206 -8.4067 -7.1136 -6.5780 -5.6675 -5.2176 -4.8759 -4.2390 -2.9064 ! total energy = -37.90949314 Ry Harris-Foulkes estimate = -37.90949316 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 = 0.00238965 0.00255429 -0.00000001 atom 2 type 1 force = -0.00273663 -0.00361724 0.00000000 atom 3 type 1 force = 0.00082918 -0.00137346 -0.00095149 atom 4 type 1 force = -0.00156134 0.00080818 -0.00154245 atom 5 type 1 force = 0.00082918 -0.00137346 0.00095150 atom 6 type 1 force = -0.00156134 0.00080818 0.00154246 atom 7 type 2 force = 0.00459965 -0.06332035 0.00000005 atom 8 type 2 force = -0.00386286 0.01247632 -0.00000001 atom 9 type 2 force = -0.06536793 0.05761867 -0.00000003 atom 10 type 2 force = 0.06644244 -0.00458112 -0.00000001 Total force = 0.127595 Total SCF correction = 0.000209 Constrained forces (Ry/au): atom 1 type 1 force = 0.00238965 0.00255429 -0.00000001 atom 2 type 1 force = -0.00273663 -0.00361724 0.00000000 atom 3 type 1 force = 0.00082918 -0.00137346 -0.00095149 atom 4 type 1 force = -0.00156134 0.00080818 -0.00154245 atom 5 type 1 force = 0.00082918 -0.00137346 0.00095150 atom 6 type 1 force = -0.00156134 0.00080818 0.00154246 atom 7 type 2 force = 0.00479962 0.00019172 0.00000000 atom 8 type 2 force = -0.00365406 0.00086252 0.00000000 atom 9 type 2 force = 0.00036654 0.00020568 0.00000000 atom 10 type 2 force = 0.00029920 0.00093360 0.00000000 Total force = 0.009435 Entering Dynamics: iteration = 7 = 0.98509027 ATOMIC_POSITIONS (angstrom) H -2.149266734 2.518201574 -0.000001276 H 2.222288423 2.251262570 -0.000002016 H -1.785268722 -1.859493519 1.256666821 H 1.782903747 -1.717393915 1.236423184 H -1.785269866 -1.859495878 -1.256663342 H 1.782903728 -1.717396156 -1.236421625 Si -1.115234500 1.373106221 -0.000001451 Si 1.058600559 1.221456355 -0.000001447 Si -1.117924371 -1.309664271 0.000000928 Si 1.106267737 -1.100626982 0.000000225 MEAN-FORCE ESTIMATE 0.030438 -0.003967 -0.027981 second order wave-functions extrapolation Check: negative starting charge= -0.005676 second order charge density extrapolation Check: negative starting charge= -0.005588 negative rho (up, down): 0.198E-06 0.000E+00 total cpu time spent up to now is 19.01 secs per-process dynamical memory: 10.6 Mb 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 = 9.64E-09, avg # of iterations = 3.0 total cpu time spent up to now is 19.07 secs total energy = -37.90969209 Ry Harris-Foulkes estimate = -37.90969246 Ry estimated scf accuracy < 0.00000247 Ry iteration # 2 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 19.10 secs total energy = -37.90969247 Ry Harris-Foulkes estimate = -37.90969240 Ry estimated scf accuracy < 0.00000046 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.11E-09, avg # of iterations = 3.0 total cpu time spent up to now is 19.13 secs total energy = -37.90969259 Ry Harris-Foulkes estimate = -37.90969252 Ry estimated scf accuracy < 0.00000012 Ry iteration # 4 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 5.51E-10, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.850431E-04 0.535155E-04 88 2.000000 -2.000000 2.000000 -0.850424E-04 0.535181E-04 89 2.000000 2.000000 -2.000000 -0.849427E-04 -0.216095E-03 90 2.000000 2.000000 2.000000 -0.849438E-04 -0.216092E-03 total cpu time spent up to now is 19.15 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.3813 -10.3642 -9.8213 -8.4013 -7.1150 -6.5775 -5.6595 -5.2082 -4.8583 -4.2736 -2.9097 ! total energy = -37.90969261 Ry Harris-Foulkes estimate = -37.90969260 Ry estimated scf accuracy < 7.0E-09 Ry convergence has been achieved in 4 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00114653 0.00238936 -0.00000001 atom 2 type 1 force = -0.00468162 -0.00442771 0.00000000 atom 3 type 1 force = -0.00005402 -0.00118273 0.00019783 atom 4 type 1 force = -0.00199091 0.00134310 -0.00193846 atom 5 type 1 force = -0.00005402 -0.00118273 -0.00019782 atom 6 type 1 force = -0.00199091 0.00134311 0.00193846 atom 7 type 2 force = 0.00559972 -0.06234411 0.00000005 atom 8 type 2 force = -0.00110540 0.01239598 -0.00000001 atom 9 type 2 force = -0.06391778 0.05685937 -0.00000003 atom 10 type 2 force = 0.06704841 -0.00519365 -0.00000001 Total force = 0.126430 Total SCF correction = 0.000029 Constrained forces (Ry/au): atom 1 type 1 force = 0.00114653 0.00238936 -0.00000001 atom 2 type 1 force = -0.00468162 -0.00442771 0.00000000 atom 3 type 1 force = -0.00005402 -0.00118273 0.00019783 atom 4 type 1 force = -0.00199091 0.00134310 -0.00193846 atom 5 type 1 force = -0.00005402 -0.00118273 -0.00019782 atom 6 type 1 force = -0.00199091 0.00134311 0.00193846 atom 7 type 2 force = 0.00566256 0.00032889 0.00000000 atom 8 type 2 force = -0.00086129 0.00050455 0.00000000 atom 9 type 2 force = 0.00142208 0.00033314 0.00000000 atom 10 type 2 force = 0.00140160 0.00055101 0.00000000 Total force = 0.010395 Entering Dynamics: iteration = 8 = 0.98056339 ATOMIC_POSITIONS (angstrom) H -2.130292111 2.543324651 -0.000001328 H 2.223100771 2.241008795 -0.000002044 H -1.779316548 -1.873210844 1.252774042 H 1.777939095 -1.716968987 1.234122670 H -1.779317666 -1.873213201 -1.252770522 H 1.777939047 -1.716971247 -1.234121084 Si -1.121463287 1.374322638 -0.000001454 Si 1.048106011 1.226011515 -0.000001458 Si -1.120277218 -1.308448901 0.000000943 Si 1.103581908 -1.095898418 0.000000236 MEAN-FORCE ESTIMATE 0.030538 -0.004187 -0.028522 second order wave-functions extrapolation Check: negative starting charge= -0.005588 second order charge density extrapolation Check: negative starting charge= -0.005498 total cpu time spent up to now is 19.19 secs per-process dynamical memory: 10.6 Mb 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 = 1.38E-08, avg # of iterations = 4.0 total cpu time spent up to now is 19.25 secs total energy = -37.90988045 Ry Harris-Foulkes estimate = -37.90988347 Ry estimated scf accuracy < 0.00000659 Ry iteration # 2 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 19.28 secs total energy = -37.90988193 Ry Harris-Foulkes estimate = -37.90988275 Ry estimated scf accuracy < 0.00000252 Ry iteration # 3 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 19.31 secs total energy = -37.90988237 Ry Harris-Foulkes estimate = -37.90988232 Ry estimated scf accuracy < 0.00000010 Ry iteration # 4 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 4.61E-10, avg # of iterations = 2.0 87 2.000000 -2.000000 -2.000000 -0.822329E-04 0.535072E-04 88 2.000000 -2.000000 2.000000 -0.822322E-04 0.535098E-04 89 2.000000 2.000000 -2.000000 -0.872039E-04 -0.227523E-03 90 2.000000 2.000000 2.000000 -0.872050E-04 -0.227520E-03 total cpu time spent up to now is 19.33 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.3860 -10.3747 -9.8220 -8.3996 -7.1220 -6.5761 -5.6527 -5.1987 -4.8403 -4.3106 -2.9190 ! total energy = -37.90988240 Ry Harris-Foulkes estimate = -37.90988239 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 = 0.00052855 0.00140833 0.00000000 atom 2 type 1 force = -0.00478640 -0.00342604 0.00000000 atom 3 type 1 force = -0.00077365 -0.00068918 0.00113214 atom 4 type 1 force = -0.00176021 0.00140808 -0.00128224 atom 5 type 1 force = -0.00077365 -0.00068918 -0.00113213 atom 6 type 1 force = -0.00176021 0.00140808 0.00128224 atom 7 type 2 force = 0.00369827 -0.06033119 0.00000005 atom 8 type 2 force = 0.00210956 0.01026372 -0.00000001 atom 9 type 2 force = -0.06282692 0.05547648 -0.00000003 atom 10 type 2 force = 0.06634466 -0.00482912 -0.00000001 Total force = 0.123565 Total SCF correction = 0.000066 Constrained forces (Ry/au): atom 1 type 1 force = 0.00052855 0.00140833 0.00000000 atom 2 type 1 force = -0.00478640 -0.00342604 0.00000000 atom 3 type 1 force = -0.00077365 -0.00068918 0.00113214 atom 4 type 1 force = -0.00176021 0.00140808 -0.00128224 atom 5 type 1 force = -0.00077365 -0.00068918 -0.00113213 atom 6 type 1 force = -0.00176021 0.00140808 0.00128224 atom 7 type 2 force = 0.00367131 0.00065055 0.00000000 atom 8 type 2 force = 0.00236320 -0.00035215 0.00000000 atom 9 type 2 force = 0.00159689 0.00064963 0.00000000 atom 10 type 2 force = 0.00169417 -0.00036813 0.00000000 Total force = 0.008981 Entering Dynamics: iteration = 9 = 0.91805622 ATOMIC_POSITIONS (angstrom) H -2.110491376 2.565693223 -0.000001382 H 2.213831350 2.224610518 -0.000002073 H -1.774804669 -1.885953198 1.250065893 H 1.770091324 -1.713816989 1.229362265 H -1.774805759 -1.885955556 -1.250062325 H 1.770091247 -1.713819264 -1.229360651 Si -1.119457179 1.377226409 -0.000001464 Si 1.041666868 1.229628453 -0.000001468 Si -1.119948169 -1.305545647 0.000000958 Si 1.103826365 -1.092111948 0.000000247 MEAN-FORCE ESTIMATE 0.030533 -0.004299 -0.028904 second order wave-functions extrapolation Check: negative starting charge= -0.005498 second order charge density extrapolation Check: negative starting charge= -0.005455 negative rho (up, down): 0.411E-05 0.000E+00 total cpu time spent up to now is 19.37 secs per-process dynamical memory: 10.6 Mb 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): 0.614E-06 0.000E+00 total cpu time spent up to now is 19.42 secs total energy = -37.90997495 Ry Harris-Foulkes estimate = -37.90997560 Ry estimated scf accuracy < 0.00000722 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 3.28E-08, avg # of iterations = 3.0 negative rho (up, down): 0.137E-06 0.000E+00 total cpu time spent up to now is 19.46 secs total energy = -37.90997699 Ry Harris-Foulkes estimate = -37.90997696 Ry estimated scf accuracy < 0.00000223 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 19.49 secs total energy = -37.90997794 Ry Harris-Foulkes estimate = -37.90997730 Ry estimated scf accuracy < 0.00000029 Ry iteration # 4 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.30E-09, avg # of iterations = 1.0 87 2.000000 -2.000000 -2.000000 -0.769224E-04 0.543158E-04 88 2.000000 -2.000000 2.000000 -0.769217E-04 0.543184E-04 89 2.000000 2.000000 -2.000000 -0.857104E-04 -0.236809E-03 90 2.000000 2.000000 2.000000 -0.857114E-04 -0.236806E-03 total cpu time spent up to now is 19.51 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.3960 -10.3925 -9.8241 -8.4153 -7.1390 -6.5733 -5.6535 -5.1921 -4.8292 -4.3347 -2.9331 ! total energy = -37.90997807 Ry Harris-Foulkes estimate = -37.90997796 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 = 0.00081207 -0.00016272 0.00000000 atom 2 type 1 force = 0.00049945 0.00188745 -0.00000001 atom 3 type 1 force = -0.00061510 0.00040882 0.00079194 atom 4 type 1 force = 0.00002672 0.00012185 0.00165742 atom 5 type 1 force = -0.00061510 0.00040882 -0.00079194 atom 6 type 1 force = 0.00002672 0.00012185 -0.00165742 atom 7 type 2 force = -0.00164664 -0.05800307 0.00000005 atom 8 type 2 force = 0.00226022 0.00408611 -0.00000001 atom 9 type 2 force = -0.06345304 0.05313310 -0.00000003 atom 10 type 2 force = 0.06270470 -0.00200221 -0.00000001 Total force = 0.119107 Total SCF correction = 0.000083 Constrained forces (Ry/au): atom 1 type 1 force = 0.00081207 -0.00016272 0.00000000 atom 2 type 1 force = 0.00049945 0.00188745 -0.00000001 atom 3 type 1 force = -0.00061510 0.00040882 0.00079194 atom 4 type 1 force = 0.00002672 0.00012185 0.00165742 atom 5 type 1 force = -0.00061510 0.00040882 -0.00079194 atom 6 type 1 force = 0.00002672 0.00012185 -0.00165742 atom 7 type 2 force = -0.00163591 0.00058262 0.00000000 atom 8 type 2 force = 0.00242152 -0.00193865 0.00000000 atom 9 type 2 force = -0.00058471 0.00058243 0.00000000 atom 10 type 2 force = -0.00033565 -0.00201247 0.00000000 Total force = 0.005464 Entering Dynamics: iteration = 10 = -0.96136359 ATOMIC_POSITIONS (angstrom) H -2.112811812 2.562866875 -0.000001376 H 2.214157029 2.226218807 -0.000002070 H -1.775530433 -1.884332094 1.250583532 H 1.770787393 -1.713956052 1.229852558 H -1.775531526 -1.884334453 -1.250579968 H 1.770787320 -1.713958326 -1.229850947 Si -1.119034025 1.377032608 -0.000001464 Si 1.042926856 1.228963101 -0.000001467 Si -1.119786489 -1.305739166 0.000000957 Si 1.104035689 -1.092805299 0.000000246 MEAN-FORCE ESTIMATE 0.030420 -0.004182 -0.029148 second order wave-functions extrapolation Check: negative starting charge= -0.005455 second order charge density extrapolation Check: negative starting charge= -0.005458 total cpu time spent up to now is 19.54 secs per-process dynamical memory: 10.6 Mb 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 = 1.80E-10, avg # of iterations = 4.0 87 2.000000 -2.000000 -2.000000 -0.774830E-04 0.542917E-04 88 2.000000 -2.000000 2.000000 -0.774823E-04 0.542944E-04 89 2.000000 2.000000 -2.000000 -0.856782E-04 -0.235620E-03 90 2.000000 2.000000 2.000000 -0.856792E-04 -0.235617E-03 total cpu time spent up to now is 19.60 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.3951 -10.3905 -9.8238 -8.4146 -7.1376 -6.5737 -5.6543 -5.1930 -4.8313 -4.3306 -2.9313 ! total energy = -37.90999710 Ry Harris-Foulkes estimate = -37.90999708 Ry estimated scf accuracy < 0.00000008 Ry convergence has been achieved in 1 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00083050 -0.00003023 0.00000000 atom 2 type 1 force = 0.00025946 0.00154781 -0.00000001 atom 3 type 1 force = -0.00054330 0.00034366 0.00069322 atom 4 type 1 force = -0.00006456 0.00016520 0.00146419 atom 5 type 1 force = -0.00054330 0.00034366 -0.00069321 atom 6 type 1 force = -0.00006456 0.00016520 -0.00146419 atom 7 type 2 force = -0.00113934 -0.05828620 0.00000005 atom 8 type 2 force = 0.00191533 0.00455254 -0.00000001 atom 9 type 2 force = -0.06356651 0.05331545 -0.00000003 atom 10 type 2 force = 0.06291627 -0.00211709 -0.00000001 Total force = 0.119492 Total SCF correction = 0.000188 Constrained forces (Ry/au): atom 1 type 1 force = 0.00083050 -0.00003023 0.00000000 atom 2 type 1 force = 0.00025946 0.00154781 -0.00000001 atom 3 type 1 force = -0.00054330 0.00034366 0.00069322 atom 4 type 1 force = -0.00006456 0.00016520 0.00146419 atom 5 type 1 force = -0.00054330 0.00034366 -0.00069321 atom 6 type 1 force = -0.00006456 0.00016520 -0.00146419 atom 7 type 2 force = -0.00112284 0.00053342 0.00000000 atom 8 type 2 force = 0.00208173 -0.00176960 0.00000000 atom 9 type 2 force = -0.00052982 0.00053325 0.00000000 atom 10 type 2 force = -0.00030331 -0.00183237 0.00000000 Total force = 0.004724 Entering Dynamics: iteration = 11 = 0.99400168 ATOMIC_POSITIONS (angstrom) H -2.117215073 2.557189554 -0.000001365 H 2.214290844 2.229338014 -0.000002065 H -1.777119962 -1.880989122 1.251752425 H 1.771977782 -1.714049765 1.230969103 H -1.777121061 -1.880991482 -1.251748869 H 1.771977715 -1.714052036 -1.230967498 Si -1.117625680 1.376795421 -0.000001464 Si 1.045795792 1.227260922 -0.000001465 Si -1.119464293 -1.305975671 0.000000954 Si 1.104503938 -1.094569835 0.000000245 MEAN-FORCE ESTIMATE 0.030336 -0.004097 -0.029358 second order wave-functions extrapolation Check: negative starting charge= -0.005458 second order charge density extrapolation Check: negative starting charge= -0.005468 total cpu time spent up to now is 19.63 secs per-process dynamical memory: 10.6 Mb 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 = 4.44E-08, avg # of iterations = 2.0 total cpu time spent up to now is 19.69 secs total energy = -37.91002353 Ry Harris-Foulkes estimate = -37.91002915 Ry estimated scf accuracy < 0.00001060 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 4.82E-08, avg # of iterations = 3.0 total cpu time spent up to now is 19.72 secs total energy = -37.91002610 Ry Harris-Foulkes estimate = -37.91002742 Ry estimated scf accuracy < 0.00000361 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.64E-08, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.786186E-04 0.542334E-04 88 2.000000 -2.000000 2.000000 -0.786179E-04 0.542360E-04 89 2.000000 2.000000 -2.000000 -0.856593E-04 -0.233242E-03 90 2.000000 2.000000 2.000000 -0.856604E-04 -0.233239E-03 total cpu time spent up to now is 19.74 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.3935 -10.3868 -9.8236 -8.4138 -7.1347 -6.5747 -5.6568 -5.1947 -4.8354 -4.3219 -2.9280 ! total energy = -37.91002672 Ry Harris-Foulkes estimate = -37.91002672 Ry estimated scf accuracy < 9.9E-09 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00095540 0.00022877 0.00000000 atom 2 type 1 force = 0.00002055 0.00102658 -0.00000001 atom 3 type 1 force = -0.00034941 0.00023257 0.00040619 atom 4 type 1 force = -0.00017700 0.00016504 0.00113967 atom 5 type 1 force = -0.00034941 0.00023257 -0.00040619 atom 6 type 1 force = -0.00017700 0.00016503 -0.00113966 atom 7 type 2 force = -0.00035554 -0.05885597 0.00000005 atom 8 type 2 force = 0.00106686 0.00541349 -0.00000001 atom 9 type 2 force = -0.06386178 0.05364506 -0.00000003 atom 10 type 2 force = 0.06322735 -0.00225314 -0.00000001 Total force = 0.120245 Total SCF correction = 0.000047 Constrained forces (Ry/au): atom 1 type 1 force = 0.00095540 0.00022877 0.00000000 atom 2 type 1 force = 0.00002055 0.00102658 -0.00000001 atom 3 type 1 force = -0.00034941 0.00023257 0.00040619 atom 4 type 1 force = -0.00017700 0.00016504 0.00113967 atom 5 type 1 force = -0.00034941 0.00023257 -0.00040619 atom 6 type 1 force = -0.00017700 0.00016503 -0.00113966 atom 7 type 2 force = -0.00031493 0.00040735 0.00000000 atom 8 type 2 force = 0.00123946 -0.00141279 0.00000000 atom 9 type 2 force = -0.00051224 0.00040748 0.00000000 atom 10 type 2 force = -0.00033542 -0.00145261 0.00000000 Total force = 0.003445 Damped Dynamics: convergence achieved in 12 steps End of damped dynamics calculation Final energy = -37.9100267177 Ry new unit-cell volume = 2744.00000 a.u.^3 ( 406.61884 Ang^3 ) 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 -2.117215073 2.557189554 -0.000001365 H 2.214290844 2.229338014 -0.000002065 H -1.777119962 -1.880989122 1.251752425 H 1.771977782 -1.714049765 1.230969103 H -1.777121061 -1.880991482 -1.251748869 H 1.771977715 -1.714052036 -1.230967498 Si -1.117625680 1.376795421 -0.000001464 Si 1.045795792 1.227260922 -0.000001465 Si -1.119464293 -1.305975671 0.000000954 Si 1.104503938 -1.094569835 0.000000245 MEAN-FORCE ESTIMATE 0.030282 -0.004045 -0.029549 adiabatic switch of the system to the new coarse-grained positions second order wave-functions extrapolation charge density from previous step total cpu time spent up to now is 19.77 secs per-process dynamical memory: 10.6 Mb 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 = 5.83E-09, avg # of iterations = 5.0 87 2.000000 -2.000000 -2.000000 -0.786052E-04 0.542431E-04 88 2.000000 -2.000000 2.000000 -0.786045E-04 0.542457E-04 89 2.000000 2.000000 -2.000000 -0.856676E-04 -0.233234E-03 90 2.000000 2.000000 2.000000 -0.856687E-04 -0.233231E-03 total cpu time spent up to now is 19.83 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.3933 -10.3867 -9.8234 -8.4138 -7.1347 -6.5746 -5.6566 -5.1946 -4.8354 -4.3218 -2.9280 ! total energy = -37.91002671 Ry Harris-Foulkes estimate = -37.91002673 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 = 0.00095965 0.00023823 0.00000000 atom 2 type 1 force = 0.00000944 0.00102545 -0.00000001 atom 3 type 1 force = -0.00035845 0.00023747 0.00040887 atom 4 type 1 force = -0.00017164 0.00015770 0.00115431 atom 5 type 1 force = -0.00035845 0.00023746 -0.00040887 atom 6 type 1 force = -0.00017164 0.00015770 -0.00115431 atom 7 type 2 force = -0.00034067 -0.05884890 0.00000005 atom 8 type 2 force = 0.00108359 0.00541287 -0.00000001 atom 9 type 2 force = -0.06387844 0.05363747 -0.00000003 atom 10 type 2 force = 0.06322659 -0.00225545 -0.00000001 Total force = 0.120247 Total SCF correction = 0.000119 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 = 0.00095965 0.00023823 0.00000000 atom 2 type 1 force = 0.00000944 0.00102545 -0.00000001 atom 3 type 1 force = -0.00035845 0.00023747 0.00040887 atom 4 type 1 force = -0.00017164 0.00015770 0.00115431 atom 5 type 1 force = -0.00035845 0.00023746 -0.00040887 atom 6 type 1 force = -0.00017164 0.00015770 -0.00115431 atom 7 type 2 force = -0.00029983 0.00073648 0.00000000 atom 8 type 2 force = 0.00124897 -0.00112756 0.00000000 atom 9 type 2 force = -0.00100623 0.00003247 0.00000000 atom 10 type 2 force = 0.00014817 -0.00169541 0.00000000 Total force = 0.003589 ATOMIC_POSITIONS (angstrom) H -2.117089710 2.557220675 -0.000001365 H 2.214292077 2.229471971 -0.000002066 H -1.777166787 -1.880958101 1.251805837 H 1.771955360 -1.714029164 1.231119894 H -1.777167886 -1.880960461 -1.251802281 H 1.771955293 -1.714031436 -1.231118289 Si -1.117658250 1.386519750 -0.000001473 Si 1.045746789 1.235504252 -0.000001471 Si -1.133792733 -1.316948458 0.000000968 Si 1.118925848 -1.101833028 0.000000247 kinetic energy (Ekin) = 0.00000000 Ry temperature = 0.00000000 K Ekin + Etot (const) = -37.91002671 Ry MEAN-FORCE ESTIMATE 1.237420 0.219176 -0.278611 Check: negative starting charge= -0.005468 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.005439 negative rho (up, down): 0.143E-06 0.000E+00 total cpu time spent up to now is 19.86 secs per-process dynamical memory: 10.6 Mb 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 19.90 secs total energy = -37.91056308 Ry Harris-Foulkes estimate = -37.91063355 Ry estimated scf accuracy < 0.00019672 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 8.94E-07, avg # of iterations = 2.0 total cpu time spent up to now is 19.93 secs total energy = -37.91059406 Ry Harris-Foulkes estimate = -37.91059618 Ry estimated scf accuracy < 0.00002543 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.16E-07, avg # of iterations = 2.0 total cpu time spent up to now is 19.96 secs total energy = -37.91059584 Ry Harris-Foulkes estimate = -37.91059539 Ry estimated scf accuracy < 0.00000747 Ry iteration # 4 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 19.99 secs total energy = -37.91059615 Ry Harris-Foulkes estimate = -37.91059640 Ry estimated scf accuracy < 0.00000068 Ry iteration # 5 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 3.08E-09, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.771711E-04 0.594670E-04 88 2.000000 -2.000000 2.000000 -0.771704E-04 0.594696E-04 89 2.000000 2.000000 -2.000000 -0.841365E-04 -0.238733E-03 90 2.000000 2.000000 2.000000 -0.841376E-04 -0.238730E-03 total cpu time spent up to now is 20.01 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.3251 -10.3924 -9.8486 -8.4482 -7.1134 -6.6092 -5.7242 -5.1703 -4.8115 -4.2913 -2.9149 ! total energy = -37.91059623 Ry Harris-Foulkes estimate = -37.91059628 Ry estimated scf accuracy < 0.00000010 Ry convergence has been achieved in 5 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00114536 0.00357783 0.00000000 atom 2 type 1 force = 0.00186436 0.00328278 -0.00000001 atom 3 type 1 force = -0.00345838 -0.00207636 0.00426240 atom 4 type 1 force = 0.00245823 -0.00182761 0.00434255 atom 5 type 1 force = -0.00345838 -0.00207637 -0.00426239 atom 6 type 1 force = 0.00245823 -0.00182762 -0.00434255 atom 7 type 2 force = 0.00165849 -0.06358368 0.00000005 atom 8 type 2 force = -0.00063324 -0.00246228 0.00000000 atom 9 type 2 force = -0.04270242 0.06080732 -0.00000004 atom 10 type 2 force = 0.04295847 0.00618599 -0.00000001 Total force = 0.107752 Total SCF correction = 0.000259 Entering Dynamics: iteration = 2 time = 0.0015 pico-seconds Constrained forces (Ry/au): atom 1 type 1 force = -0.00114536 0.00357783 0.00000000 atom 2 type 1 force = 0.00186436 0.00328278 -0.00000001 atom 3 type 1 force = -0.00345838 -0.00207636 0.00426240 atom 4 type 1 force = 0.00245823 -0.00182761 0.00434255 atom 5 type 1 force = -0.00345838 -0.00207637 -0.00426239 atom 6 type 1 force = 0.00245823 -0.00182762 -0.00434255 atom 7 type 2 force = 0.00204189 0.00065809 0.00000000 atom 8 type 2 force = -0.00070393 -0.00020465 0.00000000 atom 9 type 2 force = -0.00006905 0.00067327 0.00000000 atom 10 type 2 force = 0.00001238 -0.00017937 0.00000000 Total force = 0.012624 ATOMIC_POSITIONS (angstrom) H -2.117113969 2.557719180 -0.000001366 H 2.214536858 2.230034769 -0.000002068 H -1.777665392 -1.881198321 1.252416060 H 1.772254065 -1.714247310 1.231837967 H -1.777666491 -1.881200683 -1.252412503 H 1.772253998 -1.714249583 -1.231836361 Si -1.117424306 1.396292231 -0.000001483 Si 1.045607134 1.243679200 -0.000001478 Si -1.148130713 -1.327795548 0.000000982 Si 1.133348817 -1.109077934 0.000000250 kinetic energy (Ekin) = 0.00541438 Ry temperature = 71.23845037 K Ekin + Etot (const) = -37.90518185 Ry MEAN-FORCE ESTIMATE 0.835654 0.146494 -0.192943 first order wave-functions extrapolation Check: negative starting charge= -0.005439 first order charge density extrapolation Check: negative starting charge= -0.005408 total cpu time spent up to now is 20.05 secs per-process dynamical memory: 10.6 Mb 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 = 5.61E-09, avg # of iterations = 3.0 total cpu time spent up to now is 20.11 secs total energy = -37.90969343 Ry Harris-Foulkes estimate = -37.90969422 Ry estimated scf accuracy < 0.00000208 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 9.44E-09, avg # of iterations = 3.0 total cpu time spent up to now is 20.14 secs total energy = -37.90969382 Ry Harris-Foulkes estimate = -37.90969389 Ry estimated scf accuracy < 0.00000034 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.56E-09, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.764291E-04 0.647338E-04 88 2.000000 -2.000000 2.000000 -0.764284E-04 0.647365E-04 89 2.000000 2.000000 -2.000000 -0.833811E-04 -0.244300E-03 90 2.000000 2.000000 2.000000 -0.833822E-04 -0.244297E-03 total cpu time spent up to now is 20.16 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.2610 -10.3987 -9.8738 -8.4788 -7.0911 -6.6445 -5.7905 -5.1479 -4.7847 -4.2606 -2.9027 ! total energy = -37.90969389 Ry Harris-Foulkes estimate = -37.90969386 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 = -0.00317203 0.00675929 0.00000000 atom 2 type 1 force = 0.00352766 0.00531972 -0.00000001 atom 3 type 1 force = -0.00637202 -0.00424070 0.00791006 atom 4 type 1 force = 0.00492190 -0.00370770 0.00732843 atom 5 type 1 force = -0.00637203 -0.00424071 -0.00791005 atom 6 type 1 force = 0.00492191 -0.00370772 -0.00732843 atom 7 type 2 force = 0.00338761 -0.06799515 0.00000006 atom 8 type 2 force = -0.00191260 -0.00987184 0.00000001 atom 9 type 2 force = -0.02317553 0.06742113 -0.00000005 atom 10 type 2 force = 0.02424513 0.01426368 -0.00000001 Total force = 0.105509 Total SCF correction = 0.000118 Entering Dynamics: iteration = 3 time = 0.0022 pico-seconds Constrained forces (Ry/au): atom 1 type 1 force = -0.00317203 0.00675929 0.00000000 atom 2 type 1 force = 0.00352766 0.00531972 -0.00000001 atom 3 type 1 force = -0.00637202 -0.00424070 0.00791006 atom 4 type 1 force = 0.00492190 -0.00370770 0.00732843 atom 5 type 1 force = -0.00637203 -0.00424071 -0.00791005 atom 6 type 1 force = 0.00492191 -0.00370772 -0.00732843 atom 7 type 2 force = 0.00416371 0.00085544 -0.00000001 atom 8 type 2 force = -0.00231729 0.00097968 0.00000000 atom 9 type 2 force = 0.00035777 0.00090100 0.00000000 atom 10 type 2 force = 0.00034043 0.00108169 0.00000000 Total force = 0.023426 ATOMIC_POSITIONS (angstrom) H -2.117552601 2.559100672 -0.000001368 H 2.215242469 2.231292498 -0.000002070 H -1.778996393 -1.881992517 1.254059599 H 1.773195734 -1.714949804 1.233513376 H -1.778997494 -1.881994883 -1.254056038 H 1.773195667 -1.714952082 -1.233511769 Si -1.116646884 1.406137499 -0.000001493 Si 1.045166341 1.251939857 -0.000001484 Si -1.162422025 -1.338486024 0.000000996 Si 1.147815189 -1.116139215 0.000000253 kinetic energy (Ekin) = 0.00546503 Ry temperature = 71.90494740 K Ekin + Etot (const) = -37.90422886 Ry MEAN-FORCE ESTIMATE 0.635347 0.111228 -0.147760 second order wave-functions extrapolation Check: negative starting charge= -0.005408 second order charge density extrapolation Check: negative starting charge= -0.005375 total cpu time spent up to now is 20.20 secs per-process dynamical memory: 10.6 Mb 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 = 2.12E-08, avg # of iterations = 3.0 total cpu time spent up to now is 20.26 secs total energy = -37.90759222 Ry Harris-Foulkes estimate = -37.90759738 Ry estimated scf accuracy < 0.00000971 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 4.42E-08, avg # of iterations = 3.0 total cpu time spent up to now is 20.29 secs total energy = -37.90759459 Ry Harris-Foulkes estimate = -37.90759553 Ry estimated scf accuracy < 0.00000250 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.13E-08, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.770064E-04 0.700602E-04 88 2.000000 -2.000000 2.000000 -0.770057E-04 0.700629E-04 89 2.000000 2.000000 -2.000000 -0.839540E-04 -0.250088E-03 90 2.000000 2.000000 2.000000 -0.839551E-04 -0.250085E-03 total cpu time spent up to now is 20.32 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.1996 -10.4047 -9.8962 -8.5042 -7.0679 -6.6768 -5.8518 -5.1272 -4.7545 -4.2298 -2.8926 ! total energy = -37.90759504 Ry Harris-Foulkes estimate = -37.90759505 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 = -0.00481607 0.00949280 0.00000000 atom 2 type 1 force = 0.00484317 0.00704297 -0.00000001 atom 3 type 1 force = -0.00893202 -0.00610624 0.01099422 atom 4 type 1 force = 0.00707525 -0.00532689 0.00983730 atom 5 type 1 force = -0.00893203 -0.00610626 -0.01099420 atom 6 type 1 force = 0.00707526 -0.00532691 -0.00983730 atom 7 type 2 force = 0.00419752 -0.07172011 0.00000006 atom 8 type 2 force = -0.00227650 -0.01664802 0.00000001 atom 9 type 2 force = -0.00560500 0.07310501 -0.00000006 atom 10 type 2 force = 0.00737043 0.02159364 -0.00000001 Total force = 0.111143 Total SCF correction = 0.000110 Entering Dynamics: iteration = 4 time = 0.0029 pico-seconds Constrained forces (Ry/au): atom 1 type 1 force = -0.00481607 0.00949280 0.00000000 atom 2 type 1 force = 0.00484317 0.00704297 -0.00000001 atom 3 type 1 force = -0.00893202 -0.00610624 0.01099422 atom 4 type 1 force = 0.00707525 -0.00532689 0.00983730 atom 5 type 1 force = -0.00893203 -0.00610626 -0.01099420 atom 6 type 1 force = 0.00707526 -0.00532691 -0.00983730 atom 7 type 2 force = 0.00541061 0.00101546 -0.00000001 atom 8 type 2 force = -0.00308603 0.00202740 0.00000000 atom 9 type 2 force = 0.00073364 0.00109626 0.00000000 atom 10 type 2 force = 0.00062822 0.00219141 0.00000000 Total force = 0.032612 ATOMIC_POSITIONS (angstrom) H -2.118620372 2.561722239 -0.000001369 H 2.216580758 2.233470273 -0.000002074 H -1.781494213 -1.883584390 1.257139348 H 1.775061665 -1.716348166 1.236473863 H -1.781495317 -1.883586763 -1.257135782 H 1.775061600 -1.716350451 -1.236472255 Si -1.115163339 1.416074438 -0.000001505 Si 1.044324315 1.260421414 -0.000001491 Si -1.176617772 -1.348992403 0.000001010 Si 1.162362678 -1.122870189 0.000000256 kinetic energy (Ekin) = 0.00571117 Ry temperature = 75.14345779 K Ekin + Etot (const) = -37.90188387 Ry MEAN-FORCE ESTIMATE 0.515552 0.090851 -0.118966 second order wave-functions extrapolation Check: negative starting charge= -0.005375 second order charge density extrapolation Check: negative starting charge= -0.005339 total cpu time spent up to now is 20.35 secs per-process dynamical memory: 10.6 Mb 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 = 1.22E-08, avg # of iterations = 3.0 total cpu time spent up to now is 20.41 secs total energy = -37.90463231 Ry Harris-Foulkes estimate = -37.90463449 Ry estimated scf accuracy < 0.00000423 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.92E-08, avg # of iterations = 3.0 total cpu time spent up to now is 20.44 secs total energy = -37.90463325 Ry Harris-Foulkes estimate = -37.90463374 Ry estimated scf accuracy < 0.00000134 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 6.09E-09, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.795743E-04 0.755146E-04 88 2.000000 -2.000000 2.000000 -0.795735E-04 0.755173E-04 89 2.000000 2.000000 -2.000000 -0.865776E-04 -0.256134E-03 90 2.000000 2.000000 2.000000 -0.865787E-04 -0.256131E-03 total cpu time spent up to now is 20.46 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.1402 -10.4084 -9.9130 -8.5216 -7.0428 -6.7034 -5.9059 -5.1083 -4.7215 -4.1978 -2.8844 ! total energy = -37.90463349 Ry Harris-Foulkes estimate = -37.90463349 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 = -0.00588626 0.01157946 0.00000000 atom 2 type 1 force = 0.00565240 0.00831396 -0.00000001 atom 3 type 1 force = -0.01095102 -0.00751170 0.01315614 atom 4 type 1 force = 0.00878176 -0.00654874 0.01156222 atom 5 type 1 force = -0.01095103 -0.00751173 -0.01315612 atom 6 type 1 force = 0.00878176 -0.00654876 -0.01156222 atom 7 type 2 force = 0.00376908 -0.07457589 0.00000006 atom 8 type 2 force = -0.00142600 -0.02276784 0.00000002 atom 9 type 2 force = 0.00975909 0.07763410 -0.00000007 atom 10 type 2 force = -0.00752976 0.02793715 -0.00000001 Total force = 0.120548 Total SCF correction = 0.000064 Entering Dynamics: iteration = 5 time = 0.0036 pico-seconds Constrained forces (Ry/au): atom 1 type 1 force = -0.00588626 0.01157946 0.00000000 atom 2 type 1 force = 0.00565240 0.00831396 -0.00000001 atom 3 type 1 force = -0.01095102 -0.00751170 0.01315614 atom 4 type 1 force = 0.00878176 -0.00654874 0.01156222 atom 5 type 1 force = -0.01095103 -0.00751173 -0.01315612 atom 6 type 1 force = 0.00878176 -0.00654876 -0.01156222 atom 7 type 2 force = 0.00545179 0.00113570 -0.00000001 atom 8 type 2 force = -0.00269422 0.00283839 0.00000000 atom 9 type 2 force = 0.00099336 0.00123775 0.00000000 atom 10 type 2 force = 0.00082146 0.00301566 0.00000000 Total force = 0.039175 ATOMIC_POSITIONS (angstrom) H -2.120457085 2.565856468 -0.000001372 H 2.218657438 2.236734127 -0.000002079 H -1.785422599 -1.886157541 1.261937725 H 1.778074786 -1.718602011 1.240944760 H -1.785423708 -1.886159924 -1.261934151 H 1.778074722 -1.718604306 -1.240943150 Si -1.112968575 1.426116347 -0.000001518 Si 1.043132608 1.269227854 -0.000001498 Si -1.190684010 -1.359293820 0.000001024 Si 1.177016425 -1.129161192 0.000000260 kinetic energy (Ekin) = 0.00631290 Ry temperature = 83.06053454 K Ekin + Etot (const) = -37.89832059 Ry MEAN-FORCE ESTIMATE 0.435938 0.077846 -0.098546 calculation of the mean force second order wave-functions extrapolation charge density from previous step total cpu time spent up to now is 20.48 secs per-process dynamical memory: 10.6 Mb 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 20.53 secs total energy = -37.89683700 Ry Harris-Foulkes estimate = -37.90641893 Ry estimated scf accuracy < 0.01773001 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 8.06E-05, avg # of iterations = 2.0 total cpu time spent up to now is 20.56 secs total energy = -37.90099838 Ry Harris-Foulkes estimate = -37.90129419 Ry estimated scf accuracy < 0.00067076 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 3.05E-06, avg # of iterations = 2.0 total cpu time spent up to now is 20.59 secs total energy = -37.90111115 Ry Harris-Foulkes estimate = -37.90111735 Ry estimated scf accuracy < 0.00003391 Ry iteration # 4 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.54E-07, avg # of iterations = 2.0 total cpu time spent up to now is 20.63 secs total energy = -37.90111720 Ry Harris-Foulkes estimate = -37.90111710 Ry estimated scf accuracy < 0.00000453 Ry iteration # 5 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.06E-08, avg # of iterations = 2.0 total cpu time spent up to now is 20.65 secs total energy = -37.90111763 Ry Harris-Foulkes estimate = -37.90111754 Ry estimated scf accuracy < 0.00000072 Ry iteration # 6 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 3.29E-09, avg # of iterations = 2.0 87 2.000000 -2.000000 -2.000000 -0.844148E-04 0.811009E-04 88 2.000000 -2.000000 2.000000 -0.844140E-04 0.811036E-04 89 2.000000 2.000000 -2.000000 -0.914382E-04 -0.262598E-03 90 2.000000 2.000000 2.000000 -0.914393E-04 -0.262595E-03 total cpu time spent up to now is 20.68 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.0831 -10.4101 -9.9240 -8.5314 -7.0171 -6.7235 -5.9518 -5.0923 -4.6866 -4.1665 -2.8791 ! total energy = -37.90111766 Ry Harris-Foulkes estimate = -37.90111768 Ry estimated scf accuracy < 0.00000009 Ry convergence has been achieved in 6 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00623589 0.01283188 0.00000000 atom 2 type 1 force = 0.00590980 0.00908811 -0.00000001 atom 3 type 1 force = -0.01227337 -0.00833991 0.01402891 atom 4 type 1 force = 0.00990052 -0.00723721 0.01222403 atom 5 type 1 force = -0.01227338 -0.00833994 -0.01402889 atom 6 type 1 force = 0.00990052 -0.00723724 -0.01222403 atom 7 type 2 force = 0.00192596 -0.07637065 0.00000006 atom 8 type 2 force = 0.00068998 -0.02814638 0.00000002 atom 9 type 2 force = 0.02271697 0.08072911 -0.00000008 atom 10 type 2 force = -0.02026111 0.03302224 -0.00000002 Total force = 0.130069 Total SCF correction = 0.000244 Constrained forces (Ry/au): atom 1 type 1 force = -0.00623589 0.01283188 0.00000000 atom 2 type 1 force = 0.00590980 0.00908811 -0.00000001 atom 3 type 1 force = -0.01227337 -0.00833991 0.01402891 atom 4 type 1 force = 0.00990052 -0.00723721 0.01222403 atom 5 type 1 force = -0.01227338 -0.00833994 -0.01402889 atom 6 type 1 force = 0.00990052 -0.00723724 -0.01222403 atom 7 type 2 force = 0.00409009 0.00119397 -0.00000001 atom 8 type 2 force = -0.00106691 0.00332644 0.00000000 atom 9 type 2 force = 0.00112932 0.00127658 0.00000000 atom 10 type 2 force = 0.00091930 0.00343732 0.00000000 Total force = 0.042434 Damped Dynamics Calculation Entering Dynamics: iteration = 1 ATOMIC_POSITIONS (angstrom) H -2.121271699 2.567532737 -0.000001372 H 2.219429454 2.237921336 -0.000002081 H -1.787025909 -1.887247011 1.263770367 H 1.779368122 -1.719547431 1.242541624 H -1.787027020 -1.887249398 -1.263766790 H 1.779368058 -1.719549730 -1.242540014 Si -1.112434274 1.426272320 -0.000001519 Si 1.042993235 1.269662398 -0.000001498 Si -1.190536483 -1.359127056 0.000001024 Si 1.177136517 -1.128712164 0.000000260 MEAN-FORCE ESTIMATE 0.019399 0.007880 0.004879 Check: negative starting charge= -0.005299 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.005295 negative rho (up, down): 0.745E-06 0.000E+00 total cpu time spent up to now is 20.70 secs per-process dynamical memory: 10.6 Mb 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 = 2.39E-08, avg # of iterations = 2.0 negative rho (up, down): 0.387E-07 0.000E+00 total cpu time spent up to now is 20.75 secs total energy = -37.90154330 Ry Harris-Foulkes estimate = -37.90154420 Ry estimated scf accuracy < 0.00000600 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.73E-08, avg # of iterations = 2.0 total cpu time spent up to now is 20.78 secs total energy = -37.90154401 Ry Harris-Foulkes estimate = -37.90154375 Ry estimated scf accuracy < 0.00000100 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 4.57E-09, avg # of iterations = 1.0 total cpu time spent up to now is 20.81 secs total energy = -37.90154419 Ry Harris-Foulkes estimate = -37.90154408 Ry estimated scf accuracy < 0.00000012 Ry iteration # 4 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 5.39E-10, avg # of iterations = 2.0 87 2.000000 -2.000000 -2.000000 -0.869294E-04 0.813000E-04 88 2.000000 -2.000000 2.000000 -0.869286E-04 0.813026E-04 89 2.000000 2.000000 -2.000000 -0.939211E-04 -0.263147E-03 90 2.000000 2.000000 2.000000 -0.939223E-04 -0.263144E-03 total cpu time spent up to now is 20.84 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.0806 -10.4059 -9.9160 -8.5243 -7.0154 -6.7146 -5.9431 -5.0926 -4.6871 -4.1667 -2.8806 ! total energy = -37.90154422 Ry Harris-Foulkes estimate = -37.90154422 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 = -0.00546393 0.01200691 0.00000000 atom 2 type 1 force = 0.00540962 0.00865604 -0.00000001 atom 3 type 1 force = -0.01156912 -0.00773233 0.01262703 atom 4 type 1 force = 0.00932650 -0.00666019 0.01106846 atom 5 type 1 force = -0.01156914 -0.00773236 -0.01262701 atom 6 type 1 force = 0.00932651 -0.00666021 -0.01106846 atom 7 type 2 force = 0.00072598 -0.07552685 0.00000006 atom 8 type 2 force = 0.00160480 -0.02779910 0.00000002 atom 9 type 2 force = 0.02134976 0.07954028 -0.00000008 atom 10 type 2 force = -0.01914097 0.03190780 -0.00000002 Total force = 0.127040 Total SCF correction = 0.000095 Constrained forces (Ry/au): atom 1 type 1 force = -0.00546393 0.01200691 0.00000000 atom 2 type 1 force = 0.00540962 0.00865604 -0.00000001 atom 3 type 1 force = -0.01156912 -0.00773233 0.01262703 atom 4 type 1 force = 0.00932650 -0.00666019 0.01106846 atom 5 type 1 force = -0.01156914 -0.00773236 -0.01262701 atom 6 type 1 force = 0.00932651 -0.00666021 -0.01106846 atom 7 type 2 force = 0.00287440 0.00109339 -0.00000001 atom 8 type 2 force = -0.00011310 0.00291554 0.00000000 atom 9 type 2 force = 0.00097770 0.00114657 0.00000000 atom 10 type 2 force = 0.00080057 0.00296664 0.00000000 Total force = 0.039010 Entering Dynamics: iteration = 2 = 0.98937092 ATOMIC_POSITIONS (angstrom) H -2.123930946 2.574633146 -0.000001375 H 2.222443172 2.243274792 -0.000002088 H -1.793998167 -1.891709550 1.270466892 H 1.784979772 -1.723313777 1.248517275 H -1.793999285 -1.891711952 -1.270463303 H 1.784979709 -1.723316090 -1.248515661 Si -1.112202951 1.426882193 -0.000001523 Si 1.044290768 1.271082811 -0.000001498 Si -1.190080108 -1.358522900 0.000001023 Si 1.177518037 -1.127342673 0.000000260 MEAN-FORCE ESTIMATE 0.025708 0.010381 0.006304 first order wave-functions extrapolation Check: negative starting charge= -0.005295 first order charge density extrapolation Check: negative starting charge= -0.005275 negative rho (up, down): 0.440E-04 0.000E+00 total cpu time spent up to now is 20.87 secs per-process dynamical memory: 10.6 Mb 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): 0.776E-05 0.000E+00 total cpu time spent up to now is 20.91 secs total energy = -37.90291308 Ry Harris-Foulkes estimate = -37.90292083 Ry estimated scf accuracy < 0.00004810 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.19E-07, avg # of iterations = 2.0 negative rho (up, down): 0.148E-06 0.000E+00 total cpu time spent up to now is 20.94 secs total energy = -37.90291945 Ry Harris-Foulkes estimate = -37.90291673 Ry estimated scf accuracy < 0.00000795 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 3.61E-08, avg # of iterations = 2.0 total cpu time spent up to now is 20.97 secs total energy = -37.90292096 Ry Harris-Foulkes estimate = -37.90292015 Ry estimated scf accuracy < 0.00000078 Ry iteration # 4 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 3.55E-09, avg # of iterations = 2.0 87 2.000000 -2.000000 -2.000000 -0.960289E-04 0.819981E-04 88 2.000000 -2.000000 2.000000 -0.960282E-04 0.820008E-04 89 2.000000 2.000000 -2.000000 -0.103152E-03 -0.265392E-03 90 2.000000 2.000000 2.000000 -0.103153E-03 -0.265389E-03 total cpu time spent up to now is 20.99 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.0700 -10.3869 -9.8881 -8.5008 -7.0086 -6.6810 -5.9100 -5.0916 -4.6924 -4.1709 -2.8807 ! total energy = -37.90292109 Ry Harris-Foulkes estimate = -37.90292108 Ry estimated scf accuracy < 0.00000006 Ry convergence has been achieved in 4 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00309574 0.00934542 0.00000000 atom 2 type 1 force = 0.00386651 0.00718037 -0.00000001 atom 3 type 1 force = -0.00884771 -0.00544448 0.00742803 atom 4 type 1 force = 0.00708352 -0.00453267 0.00676763 atom 5 type 1 force = -0.00884772 -0.00544450 -0.00742801 atom 6 type 1 force = 0.00708352 -0.00453268 -0.00676762 atom 7 type 2 force = -0.00112476 -0.07282726 0.00000006 atom 8 type 2 force = 0.00257083 -0.02641638 0.00000002 atom 9 type 2 force = 0.01602561 0.07497933 -0.00000007 atom 10 type 2 force = -0.01471408 0.02769284 -0.00000002 Total force = 0.116595 Total SCF correction = 0.000239 Constrained forces (Ry/au): atom 1 type 1 force = -0.00309574 0.00934542 0.00000000 atom 2 type 1 force = 0.00386651 0.00718037 -0.00000001 atom 3 type 1 force = -0.00884771 -0.00544448 0.00742803 atom 4 type 1 force = 0.00708352 -0.00453267 0.00676763 atom 5 type 1 force = -0.00884772 -0.00544450 -0.00742801 atom 6 type 1 force = 0.00708352 -0.00453268 -0.00676762 atom 7 type 2 force = 0.00092284 0.00040860 -0.00000001 atom 8 type 2 force = 0.00103027 0.00131758 0.00000000 atom 9 type 2 force = 0.00044416 0.00042198 0.00000000 atom 10 type 2 force = 0.00036034 0.00128037 0.00000000 Total force = 0.026993 Entering Dynamics: iteration = 3 = 0.99330888 ATOMIC_POSITIONS (angstrom) H -2.127375847 2.586939791 -0.000001380 H 2.227324776 2.252994999 -0.000002101 H -1.805866719 -1.898818373 1.279542829 H 1.794478306 -1.729144803 1.256920035 H -1.805867848 -1.898820796 -1.279539221 H 1.794478245 -1.729147136 -1.256918415 Si -1.112896419 1.427443833 -0.000001530 Si 1.047438825 1.272539852 -0.000001496 Si -1.189617900 -1.357993775 0.000001021 Si 1.177904583 -1.126037592 0.000000259 MEAN-FORCE ESTIMATE 0.028439 0.011258 0.006428 second order wave-functions extrapolation Check: negative starting charge= -0.005275 second order charge density extrapolation Check: negative starting charge= -0.005244 negative rho (up, down): 0.169E-06 0.000E+00 total cpu time spent up to now is 21.03 secs per-process dynamical memory: 10.6 Mb 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 = 1.59E-08, avg # of iterations = 3.0 total cpu time spent up to now is 21.09 secs total energy = -37.90416696 Ry Harris-Foulkes estimate = -37.90416933 Ry estimated scf accuracy < 0.00000580 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.64E-08, avg # of iterations = 3.0 total cpu time spent up to now is 21.12 secs total energy = -37.90416825 Ry Harris-Foulkes estimate = -37.90416876 Ry estimated scf accuracy < 0.00000179 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 8.14E-09, avg # of iterations = 3.0 total cpu time spent up to now is 21.15 secs total energy = -37.90416864 Ry Harris-Foulkes estimate = -37.90416855 Ry estimated scf accuracy < 0.00000011 Ry iteration # 4 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 5.05E-10, avg # of iterations = 2.0 87 2.000000 -2.000000 -2.000000 -0.109294E-03 0.832396E-04 88 2.000000 -2.000000 2.000000 -0.109293E-03 0.832423E-04 89 2.000000 2.000000 -2.000000 -0.116866E-03 -0.269494E-03 90 2.000000 2.000000 2.000000 -0.116867E-03 -0.269491E-03 total cpu time spent up to now is 21.18 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.0533 -10.3558 -9.8479 -8.4645 -6.9974 -6.6293 -5.8596 -5.0885 -4.7025 -4.1796 -2.8775 ! total energy = -37.90416867 Ry Harris-Foulkes estimate = -37.90416865 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 = 0.00037559 0.00533416 0.00000000 atom 2 type 1 force = 0.00134975 0.00464064 -0.00000001 atom 3 type 1 force = -0.00492458 -0.00221970 0.00037468 atom 4 type 1 force = 0.00382675 -0.00153805 0.00081571 atom 5 type 1 force = -0.00492458 -0.00221970 -0.00037468 atom 6 type 1 force = 0.00382675 -0.00153806 -0.00081571 atom 7 type 2 force = -0.00249974 -0.06876322 0.00000006 atom 8 type 2 force = 0.00283265 -0.02390675 0.00000002 atom 9 type 2 force = 0.00833148 0.06848412 -0.00000006 atom 10 type 2 force = -0.00819408 0.02172656 -0.00000001 Total force = 0.103725 Total SCF correction = 0.000055 Constrained forces (Ry/au): atom 1 type 1 force = 0.00037559 0.00533416 0.00000000 atom 2 type 1 force = 0.00134975 0.00464064 -0.00000001 atom 3 type 1 force = -0.00492458 -0.00221970 0.00037468 atom 4 type 1 force = 0.00382675 -0.00153805 0.00081571 atom 5 type 1 force = -0.00492458 -0.00221970 -0.00037468 atom 6 type 1 force = 0.00382675 -0.00153806 -0.00081571 atom 7 type 2 force = -0.00061850 -0.00046318 0.00000000 atom 8 type 2 force = 0.00157106 -0.00071266 0.00000000 atom 9 type 2 force = -0.00025764 -0.00047312 0.00000000 atom 10 type 2 force = -0.00022460 -0.00081033 0.00000000 Total force = 0.012268 Entering Dynamics: iteration = 4 = 0.98038149 ATOMIC_POSITIONS (angstrom) H -2.129289933 2.603059013 -0.000001389 H 2.232651475 2.266331912 -0.000002121 H -1.821185235 -1.906996541 1.286634624 H 1.806585606 -1.735462588 1.264124220 H -1.821186376 -1.906998985 -1.286630992 H 1.806585549 -1.735464942 -1.264122592 Si -1.114589512 1.427265577 -0.000001536 Si 1.052185968 1.272636210 -0.000001492 Si -1.189637050 -1.358217595 0.000001020 Si 1.177879509 -1.126196061 0.000000259 MEAN-FORCE ESTIMATE 0.029584 0.011329 0.005816 second order wave-functions extrapolation Check: negative starting charge= -0.005244 second order charge density extrapolation Check: negative starting charge= -0.005220 negative rho (up, down): 0.854E-07 0.000E+00 total cpu time spent up to now is 21.21 secs per-process dynamical memory: 10.6 Mb 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 = 5.34E-09, avg # of iterations = 3.0 total cpu time spent up to now is 21.27 secs total energy = -37.90450493 Ry Harris-Foulkes estimate = -37.90450511 Ry estimated scf accuracy < 0.00000142 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 6.46E-09, avg # of iterations = 2.0 total cpu time spent up to now is 21.30 secs total energy = -37.90450517 Ry Harris-Foulkes estimate = -37.90450505 Ry estimated scf accuracy < 0.00000019 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 8.57E-10, avg # of iterations = 2.0 87 2.000000 -2.000000 -2.000000 -0.122092E-03 0.852039E-04 88 2.000000 -2.000000 2.000000 -0.122091E-03 0.852066E-04 89 2.000000 2.000000 -2.000000 -0.130800E-03 -0.275441E-03 90 2.000000 2.000000 2.000000 -0.130801E-03 -0.275438E-03 total cpu time spent up to now is 21.32 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.0363 -10.3216 -9.8117 -8.4241 -6.9842 -6.5764 -5.8092 -5.0856 -4.7169 -4.1931 -2.8701 ! total energy = -37.90450525 Ry Harris-Foulkes estimate = -37.90450521 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 = 0.00403678 0.00079512 0.00000000 atom 2 type 1 force = -0.00180861 0.00119337 -0.00000001 atom 3 type 1 force = -0.00099419 0.00085554 -0.00589438 atom 4 type 1 force = 0.00051475 0.00125742 -0.00463007 atom 5 type 1 force = -0.00099419 0.00085554 0.00589438 atom 6 type 1 force = 0.00051475 0.00125743 0.00463007 atom 7 type 2 force = -0.00259492 -0.06418067 0.00000006 atom 8 type 2 force = 0.00216032 -0.02038697 0.00000002 atom 9 type 2 force = 0.00065703 0.06221271 -0.00000006 atom 10 type 2 force = -0.00149172 0.01614053 -0.00000001 Total force = 0.093920 Total SCF correction = 0.000065 Constrained forces (Ry/au): atom 1 type 1 force = 0.00403678 0.00079512 0.00000000 atom 2 type 1 force = -0.00180861 0.00119337 -0.00000001 atom 3 type 1 force = -0.00099419 0.00085554 -0.00589438 atom 4 type 1 force = 0.00051475 0.00125742 -0.00463007 atom 5 type 1 force = -0.00099419 0.00085554 0.00589438 atom 6 type 1 force = 0.00051475 0.00125743 0.00463007 atom 7 type 2 force = -0.00089197 -0.00097372 0.00000000 atom 8 type 2 force = 0.00120119 -0.00208230 0.00000000 atom 9 type 2 force = -0.00084848 -0.00097489 0.00000000 atom 10 type 2 force = -0.00073003 -0.00218349 0.00000000 Total force = 0.012474 Entering Dynamics: iteration = 5 = -0.66026814 ATOMIC_POSITIONS (angstrom) H -2.128801014 2.602807498 -0.000001390 H 2.232340594 2.266185803 -0.000002122 H -1.820967484 -1.906724416 1.285818578 H 1.806383403 -1.735185283 1.263448782 H -1.820968623 -1.906726858 -1.285814946 H 1.806383346 -1.735187636 -1.263447154 Si -1.114649334 1.427156786 -0.000001536 Si 1.052213256 1.272396733 -0.000001491 Si -1.189732072 -1.358325430 0.000001020 Si 1.177797929 -1.126441195 0.000000260 MEAN-FORCE ESTIMATE 0.029922 0.010968 0.004830 second order wave-functions extrapolation Check: negative starting charge= -0.005220 second order charge density extrapolation Check: negative starting charge= -0.005221 total cpu time spent up to now is 21.36 secs per-process dynamical memory: 10.6 Mb 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 = 1.18E-10, avg # of iterations = 2.0 87 2.000000 -2.000000 -2.000000 -0.121223E-03 0.852203E-04 88 2.000000 -2.000000 2.000000 -0.121222E-03 0.852230E-04 89 2.000000 2.000000 -2.000000 -0.130022E-03 -0.275426E-03 90 2.000000 2.000000 2.000000 -0.130023E-03 -0.275423E-03 total cpu time spent up to now is 21.41 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.0372 -10.3230 -9.8143 -8.4258 -6.9848 -6.5787 -5.8118 -5.0860 -4.7169 -4.1933 -2.8700 ! total energy = -37.90454154 Ry Harris-Foulkes estimate = -37.90454147 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 = 0.00388217 0.00095424 0.00000000 atom 2 type 1 force = -0.00172455 0.00125344 -0.00000001 atom 3 type 1 force = -0.00118663 0.00068923 -0.00548154 atom 4 type 1 force = 0.00066654 0.00109075 -0.00428737 atom 5 type 1 force = -0.00118663 0.00068924 0.00548154 atom 6 type 1 force = 0.00066654 0.00109076 0.00428737 atom 7 type 2 force = -0.00236392 -0.06434972 0.00000006 atom 8 type 2 force = 0.00199267 -0.02043783 0.00000002 atom 9 type 2 force = 0.00105462 0.06254694 -0.00000006 atom 10 type 2 force = -0.00180080 0.01647294 -0.00000001 Total force = 0.094236 Total SCF correction = 0.000157 Constrained forces (Ry/au): atom 1 type 1 force = 0.00388217 0.00095424 0.00000000 atom 2 type 1 force = -0.00172455 0.00125344 -0.00000001 atom 3 type 1 force = -0.00118663 0.00068923 -0.00548154 atom 4 type 1 force = 0.00066654 0.00109075 -0.00428737 atom 5 type 1 force = -0.00118663 0.00068924 0.00548154 atom 6 type 1 force = 0.00066654 0.00109076 0.00428737 atom 7 type 2 force = -0.00065391 -0.00091033 0.00000000 atom 8 type 2 force = 0.00102377 -0.00193061 0.00000000 atom 9 type 2 force = -0.00079819 -0.00090644 0.00000000 atom 10 type 2 force = -0.00068910 -0.00202029 0.00000000 Total force = 0.011682 Entering Dynamics: iteration = 6 = 0.81372502 ATOMIC_POSITIONS (angstrom) H -2.126106580 2.603725318 -0.000001392 H 2.231176681 2.267214839 -0.000002126 H -1.822078823 -1.906405600 1.282210271 H 1.807060758 -1.734566661 1.260652132 H -1.822079959 -1.906408037 -1.282206638 H 1.807060700 -1.734569009 -1.260650503 Si -1.114860124 1.426542396 -0.000001534 Si 1.052765251 1.271122545 -0.000001489 Si -1.190269262 -1.358931029 0.000001021 Si 1.177331361 -1.127768761 0.000000260 MEAN-FORCE ESTIMATE 0.030181 0.010725 0.004151 second order wave-functions extrapolation Check: negative starting charge= -0.005221 second order charge density extrapolation Check: negative starting charge= -0.005221 total cpu time spent up to now is 21.45 secs per-process dynamical memory: 10.6 Mb 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 = 1.60E-08, avg # of iterations = 1.0 total cpu time spent up to now is 21.50 secs total energy = -37.90469353 Ry Harris-Foulkes estimate = -37.90469549 Ry estimated scf accuracy < 0.00000367 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.67E-08, avg # of iterations = 4.0 total cpu time spent up to now is 21.53 secs total energy = -37.90469432 Ry Harris-Foulkes estimate = -37.90469449 Ry estimated scf accuracy < 0.00000043 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.97E-09, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.118139E-03 0.857671E-04 88 2.000000 -2.000000 2.000000 -0.118138E-03 0.857697E-04 89 2.000000 2.000000 -2.000000 -0.127686E-03 -0.276377E-03 90 2.000000 2.000000 2.000000 -0.127687E-03 -0.276374E-03 total cpu time spent up to now is 21.56 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.0395 -10.3262 -9.8237 -8.4294 -6.9863 -6.5846 -5.8194 -5.0878 -4.7192 -4.1954 -2.8677 ! total energy = -37.90469441 Ry Harris-Foulkes estimate = -37.90469443 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 = 0.00350969 0.00116840 0.00000000 atom 2 type 1 force = -0.00170067 0.00106713 0.00000000 atom 3 type 1 force = -0.00168956 0.00018616 -0.00398350 atom 4 type 1 force = 0.00104976 0.00055316 -0.00309758 atom 5 type 1 force = -0.00168956 0.00018616 0.00398350 atom 6 type 1 force = 0.00104976 0.00055316 0.00309758 atom 7 type 2 force = -0.00154565 -0.06455629 0.00000006 atom 8 type 2 force = 0.00142222 -0.02021006 0.00000002 atom 9 type 2 force = 0.00211792 0.06351958 -0.00000006 atom 10 type 2 force = -0.00252390 0.01753261 -0.00000001 Total force = 0.094924 Total SCF correction = 0.000125 Constrained forces (Ry/au): atom 1 type 1 force = 0.00350969 0.00116840 0.00000000 atom 2 type 1 force = -0.00170067 0.00106713 0.00000000 atom 3 type 1 force = -0.00168956 0.00018616 -0.00398350 atom 4 type 1 force = 0.00104976 0.00055316 -0.00309758 atom 5 type 1 force = -0.00168956 0.00018616 0.00398350 atom 6 type 1 force = 0.00104976 0.00055316 0.00309758 atom 7 type 2 force = 0.00018639 -0.00057801 0.00000000 atom 8 type 2 force = 0.00043844 -0.00126450 0.00000000 atom 9 type 2 force = -0.00061417 -0.00055634 0.00000000 atom 10 type 2 force = -0.00054007 -0.00131531 0.00000000 Total force = 0.009061 Entering Dynamics: iteration = 7 = 0.95045271 ATOMIC_POSITIONS (angstrom) H -2.120314811 2.607468775 -0.000001399 H 2.228956159 2.270637066 -0.000002136 H -1.826458350 -1.906821761 1.275718909 H 1.810047528 -1.734142979 1.255793666 H -1.826459481 -1.906824190 -1.275715270 H 1.810047471 -1.734145323 -1.255792035 Si -1.114967319 1.425394606 -0.000001532 Si 1.054156214 1.268727036 -0.000001485 Si -1.191371700 -1.360051878 0.000001022 Si 1.176364291 -1.130285352 0.000000262 MEAN-FORCE ESTIMATE 0.030408 0.010570 0.003695 second order wave-functions extrapolation Check: negative starting charge= -0.005221 second order charge density extrapolation Check: negative starting charge= -0.005214 total cpu time spent up to now is 21.60 secs per-process dynamical memory: 10.6 Mb 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 = 3.94E-08, avg # of iterations = 3.0 total cpu time spent up to now is 21.65 secs total energy = -37.90491428 Ry Harris-Foulkes estimate = -37.90492131 Ry estimated scf accuracy < 0.00001323 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 6.01E-08, avg # of iterations = 3.0 total cpu time spent up to now is 21.68 secs total energy = -37.90491737 Ry Harris-Foulkes estimate = -37.90491885 Ry estimated scf accuracy < 0.00000397 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.80E-08, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.113233E-03 0.872567E-04 88 2.000000 -2.000000 2.000000 -0.113232E-03 0.872594E-04 89 2.000000 2.000000 -2.000000 -0.124498E-03 -0.279202E-03 90 2.000000 2.000000 2.000000 -0.124499E-03 -0.279200E-03 total cpu time spent up to now is 21.71 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.0428 -10.3294 -9.8376 -8.4320 -6.9885 -6.5885 -5.8267 -5.0923 -4.7241 -4.2012 -2.8639 ! total energy = -37.90491809 Ry Harris-Foulkes estimate = -37.90491810 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 = 0.00316169 0.00110484 0.00000000 atom 2 type 1 force = -0.00184692 0.00045947 0.00000000 atom 3 type 1 force = -0.00221897 -0.00044929 -0.00169572 atom 4 type 1 force = 0.00141070 -0.00017187 -0.00133327 atom 5 type 1 force = -0.00221896 -0.00044929 0.00169572 atom 6 type 1 force = 0.00141070 -0.00017187 0.00133327 atom 7 type 2 force = -0.00033493 -0.06446158 0.00000006 atom 8 type 2 force = 0.00044587 -0.01952334 0.00000002 atom 9 type 2 force = 0.00336631 0.06471328 -0.00000006 atom 10 type 2 force = -0.00317549 0.01894964 -0.00000001 Total force = 0.095622 Total SCF correction = 0.000104 Constrained forces (Ry/au): atom 1 type 1 force = 0.00316169 0.00110484 0.00000000 atom 2 type 1 force = -0.00184692 0.00045947 0.00000000 atom 3 type 1 force = -0.00221897 -0.00044929 -0.00169572 atom 4 type 1 force = 0.00141070 -0.00017187 -0.00133327 atom 5 type 1 force = -0.00221896 -0.00044929 0.00169572 atom 6 type 1 force = 0.00141070 -0.00017187 0.00133327 atom 7 type 2 force = 0.00143350 0.00000946 0.00000000 atom 8 type 2 force = -0.00053844 -0.00020081 0.00000000 atom 9 type 2 force = -0.00030854 0.00005724 0.00000000 atom 10 type 2 force = -0.00028476 -0.00018789 0.00000000 Total force = 0.006406 Entering Dynamics: iteration = 8 = 0.98044305 ATOMIC_POSITIONS (angstrom) H -2.111184400 2.614480601 -0.000001411 H 2.225513998 2.276552838 -0.000002155 H -1.834952857 -1.908485180 1.267311698 H 1.815939320 -1.734385133 1.249647978 H -1.834953982 -1.908487601 -1.267308048 H 1.815939264 -1.734387472 -1.249646343 Si -1.114480318 1.423986243 -0.000001530 Si 1.056144461 1.265633199 -0.000001478 Si -1.192943142 -1.361402772 0.000001023 Si 1.174977657 -1.133548721 0.000000265 MEAN-FORCE ESTIMATE 0.030612 0.010471 0.003390 second order wave-functions extrapolation Check: negative starting charge= -0.005214 second order charge density extrapolation Check: negative starting charge= -0.005197 total cpu time spent up to now is 21.75 secs per-process dynamical memory: 10.6 Mb 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 = 4.41E-08, avg # of iterations = 2.0 total cpu time spent up to now is 21.80 secs total energy = -37.90512153 Ry Harris-Foulkes estimate = -37.90512694 Ry estimated scf accuracy < 0.00001053 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 4.78E-08, avg # of iterations = 3.0 total cpu time spent up to now is 21.83 secs total energy = -37.90512400 Ry Harris-Foulkes estimate = -37.90512528 Ry estimated scf accuracy < 0.00000355 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.61E-08, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.107329E-03 0.898955E-04 88 2.000000 -2.000000 2.000000 -0.107328E-03 0.898982E-04 89 2.000000 2.000000 -2.000000 -0.121479E-03 -0.284089E-03 90 2.000000 2.000000 2.000000 -0.121480E-03 -0.284087E-03 total cpu time spent up to now is 21.85 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.0474 -10.3323 -9.8529 -8.4321 -6.9923 -6.5859 -5.8294 -5.1016 -4.7328 -4.2103 -2.8602 ! total energy = -37.90512459 Ry Harris-Foulkes estimate = -37.90512458 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 = 0.00293868 0.00064762 0.00000000 atom 2 type 1 force = -0.00215802 -0.00058560 0.00000000 atom 3 type 1 force = -0.00243698 -0.00090580 0.00071651 atom 4 type 1 force = 0.00149872 -0.00081260 0.00047990 atom 5 type 1 force = -0.00243698 -0.00090580 -0.00071650 atom 6 type 1 force = 0.00149872 -0.00081261 -0.00047989 atom 7 type 2 force = 0.00067198 -0.06388269 0.00000006 atom 8 type 2 force = -0.00042616 -0.01844821 0.00000001 atom 9 type 2 force = 0.00404001 0.06552896 -0.00000006 atom 10 type 2 force = -0.00318997 0.02017674 -0.00000001 Total force = 0.095836 Total SCF correction = 0.000068 Constrained forces (Ry/au): atom 1 type 1 force = 0.00293868 0.00064762 0.00000000 atom 2 type 1 force = -0.00215802 -0.00058560 0.00000000 atom 3 type 1 force = -0.00243698 -0.00090580 0.00071651 atom 4 type 1 force = 0.00149872 -0.00081260 0.00047990 atom 5 type 1 force = -0.00243698 -0.00090580 -0.00071650 atom 6 type 1 force = 0.00149872 -0.00081261 -0.00047989 atom 7 type 2 force = 0.00249072 0.00068168 0.00000000 atom 8 type 2 force = -0.00138631 0.00093683 0.00000000 atom 9 type 2 force = 0.00000790 0.00075162 0.00000000 atom 10 type 2 force = -0.00001645 0.00100468 0.00000000 Total force = 0.006776 Entering Dynamics: iteration = 9 = 0.98516085 ATOMIC_POSITIONS (angstrom) H -2.098909361 2.624121697 -0.000001427 H 2.220589173 2.283944851 -0.000002179 H -1.847401239 -1.911568012 1.258726698 H 1.824552746 -1.735651661 1.243489813 H -1.847402357 -1.911570427 -1.258723029 H 1.824552691 -1.735653996 -1.243488171 Si -1.112849926 1.422827731 -0.000001527 Si 1.058246348 1.262665410 -0.000001470 Si -1.194749486 -1.362462246 0.000001024 Si 1.173371412 -1.136697345 0.000000269 MEAN-FORCE ESTIMATE 0.030781 0.010394 0.003163 second order wave-functions extrapolation Check: negative starting charge= -0.005197 second order charge density extrapolation Check: negative starting charge= -0.005174 total cpu time spent up to now is 21.89 secs per-process dynamical memory: 10.6 Mb 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 = 1.95E-08, avg # of iterations = 3.0 total cpu time spent up to now is 21.94 secs total energy = -37.90526591 Ry Harris-Foulkes estimate = -37.90526865 Ry estimated scf accuracy < 0.00000576 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.62E-08, avg # of iterations = 3.0 total cpu time spent up to now is 21.97 secs total energy = -37.90526719 Ry Harris-Foulkes estimate = -37.90526788 Ry estimated scf accuracy < 0.00000198 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 9.02E-09, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.101517E-03 0.935967E-04 88 2.000000 -2.000000 2.000000 -0.101516E-03 0.935993E-04 89 2.000000 2.000000 -2.000000 -0.119538E-03 -0.290761E-03 90 2.000000 2.000000 2.000000 -0.119539E-03 -0.290758E-03 total cpu time spent up to now is 22.00 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.0515 -10.3336 -9.8635 -8.4291 -6.9980 -6.5716 -5.8209 -5.1154 -4.7419 -4.2214 -2.8582 ! total energy = -37.90526753 Ry Harris-Foulkes estimate = -37.90526750 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 = 0.00278761 -0.00007793 0.00000000 atom 2 type 1 force = -0.00229602 -0.00165171 0.00000000 atom 3 type 1 force = -0.00197358 -0.00088270 0.00240085 atom 4 type 1 force = 0.00103789 -0.00104422 0.00169896 atom 5 type 1 force = -0.00197358 -0.00088270 -0.00240085 atom 6 type 1 force = 0.00103789 -0.00104423 -0.00169895 atom 7 type 2 force = 0.00095163 -0.06297840 0.00000006 atom 8 type 2 force = -0.00096286 -0.01745934 0.00000001 atom 9 type 2 force = 0.00351718 0.06539357 -0.00000006 atom 10 type 2 force = -0.00212616 0.02062767 -0.00000001 Total force = 0.095071 Total SCF correction = 0.000097 Constrained forces (Ry/au): atom 1 type 1 force = 0.00278761 -0.00007793 0.00000000 atom 2 type 1 force = -0.00229602 -0.00165171 0.00000000 atom 3 type 1 force = -0.00197358 -0.00088270 0.00240085 atom 4 type 1 force = 0.00103789 -0.00104422 0.00169896 atom 5 type 1 force = -0.00197358 -0.00088270 -0.00240085 atom 6 type 1 force = 0.00103789 -0.00104423 -0.00169895 atom 7 type 2 force = 0.00283589 0.00110274 0.00000000 atom 8 type 2 force = -0.00187742 0.00160128 0.00000000 atom 9 type 2 force = 0.00023550 0.00117920 0.00000000 atom 10 type 2 force = 0.00018582 0.00170028 0.00000000 Total force = 0.008154 Entering Dynamics: iteration = 10 = 0.96757175 ATOMIC_POSITIONS (angstrom) H -2.083565143 2.634447862 -0.000001444 H 2.213493841 2.290212992 -0.000002207 H -1.862646063 -1.915905782 1.253077457 H 1.834782926 -1.738289705 1.239500569 H -1.862647176 -1.915908195 -1.253073765 H 1.834782873 -1.738292041 -1.239498917 Si -1.108902330 1.422843833 -0.000001526 Si 1.059080682 1.261297581 -0.000001465 Si -1.196329042 -1.362278193 0.000001025 Si 1.171949435 -1.138172349 0.000000273 MEAN-FORCE ESTIMATE 0.030897 0.010316 0.002939 second order wave-functions extrapolation Check: negative starting charge= -0.005174 second order charge density extrapolation Check: negative starting charge= -0.005165 negative rho (up, down): 0.838E-07 0.000E+00 total cpu time spent up to now is 22.03 secs per-process dynamical memory: 10.6 Mb 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 = 2.16E-08, avg # of iterations = 3.0 total cpu time spent up to now is 22.09 secs total energy = -37.90537261 Ry Harris-Foulkes estimate = -37.90537511 Ry estimated scf accuracy < 0.00000635 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 2.88E-08, avg # of iterations = 3.0 total cpu time spent up to now is 22.12 secs total energy = -37.90537371 Ry Harris-Foulkes estimate = -37.90537416 Ry estimated scf accuracy < 0.00000153 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 6.97E-09, avg # of iterations = 3.0 total cpu time spent up to now is 22.16 secs total energy = -37.90537399 Ry Harris-Foulkes estimate = -37.90537396 Ry estimated scf accuracy < 0.00000020 Ry iteration # 4 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 9.18E-10, avg # of iterations = 2.0 87 2.000000 -2.000000 -2.000000 -0.973878E-04 0.980101E-04 88 2.000000 -2.000000 2.000000 -0.973871E-04 0.980127E-04 89 2.000000 2.000000 -2.000000 -0.120151E-03 -0.298463E-03 90 2.000000 2.000000 2.000000 -0.120152E-03 -0.298460E-03 total cpu time spent up to now is 22.18 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.0555 -10.3349 -9.8624 -8.4257 -7.0071 -6.5421 -5.7963 -5.1329 -4.7507 -4.2317 -2.8625 ! total energy = -37.90537405 Ry Harris-Foulkes estimate = -37.90537403 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 = 0.00240518 -0.00055927 0.00000000 atom 2 type 1 force = -0.00161698 -0.00193674 0.00000000 atom 3 type 1 force = -0.00036406 0.00010316 0.00199709 atom 4 type 1 force = -0.00024708 -0.00045248 0.00138999 atom 5 type 1 force = -0.00036406 0.00010316 -0.00199709 atom 6 type 1 force = -0.00024708 -0.00045248 -0.00138999 atom 7 type 2 force = -0.00062287 -0.06218241 0.00000006 atom 8 type 2 force = -0.00021166 -0.01752592 0.00000001 atom 9 type 2 force = 0.00065523 0.06339850 -0.00000006 atom 10 type 2 force = 0.00061339 0.01950450 -0.00000001 Total force = 0.092736 Total SCF correction = 0.000045 Constrained forces (Ry/au): atom 1 type 1 force = 0.00240518 -0.00055927 0.00000000 atom 2 type 1 force = -0.00161698 -0.00193674 0.00000000 atom 3 type 1 force = -0.00036406 0.00010316 0.00199709 atom 4 type 1 force = -0.00024708 -0.00045248 0.00138999 atom 5 type 1 force = -0.00036406 0.00010316 -0.00199709 atom 6 type 1 force = -0.00024708 -0.00045248 -0.00138999 atom 7 type 2 force = 0.00134963 0.00065507 0.00000000 atom 8 type 2 force = -0.00107818 0.00089556 0.00000000 atom 9 type 2 force = 0.00009339 0.00069451 0.00000000 atom 10 type 2 force = 0.00006925 0.00094953 0.00000000 Total force = 0.005544 Entering Dynamics: iteration = 11 = -0.24872453 ATOMIC_POSITIONS (angstrom) H -2.083254228 2.634190624 -0.000001444 H 2.213206500 2.289717031 -0.000002206 H -1.862593863 -1.915880766 1.253611722 H 1.834656685 -1.738381203 1.239872515 H -1.862594976 -1.915883179 -1.253608030 H 1.834656632 -1.738383538 -1.239870862 Si -1.108608683 1.423017566 -0.000001526 Si 1.058814126 1.261555641 -0.000001466 Si -1.196275900 -1.362096564 0.000001025 Si 1.171993709 -1.137899612 0.000000273 MEAN-FORCE ESTIMATE 0.030941 0.010225 0.002635 second order wave-functions extrapolation Check: negative starting charge= -0.005165 second order charge density extrapolation Check: negative starting charge= -0.005165 total cpu time spent up to now is 22.22 secs per-process dynamical memory: 10.6 Mb 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 = 2.19E-10, avg # of iterations = 4.0 87 2.000000 -2.000000 -2.000000 -0.975847E-04 0.979816E-04 88 2.000000 -2.000000 2.000000 -0.975840E-04 0.979842E-04 89 2.000000 2.000000 -2.000000 -0.120390E-03 -0.298491E-03 90 2.000000 2.000000 2.000000 -0.120391E-03 -0.298489E-03 total cpu time spent up to now is 22.27 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.0559 -10.3358 -9.8613 -8.4267 -7.0078 -6.5413 -5.7951 -5.1331 -4.7507 -4.2318 -2.8638 ! total energy = -37.90538656 Ry Harris-Foulkes estimate = -37.90538659 Ry estimated scf accuracy < 0.00000010 Ry convergence has been achieved in 1 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00233024 -0.00045343 0.00000000 atom 2 type 1 force = -0.00145174 -0.00175125 0.00000000 atom 3 type 1 force = -0.00026480 0.00019204 0.00175824 atom 4 type 1 force = -0.00030914 -0.00036631 0.00121866 atom 5 type 1 force = -0.00026480 0.00019204 -0.00175824 atom 6 type 1 force = -0.00030914 -0.00036631 -0.00121865 atom 7 type 2 force = -0.00087020 -0.06228440 0.00000006 atom 8 type 2 force = -0.00006616 -0.01773920 0.00000001 atom 9 type 2 force = 0.00047191 0.06323698 -0.00000006 atom 10 type 2 force = 0.00073383 0.01933983 -0.00000001 Total force = 0.092678 Total SCF correction = 0.000225 Constrained forces (Ry/au): atom 1 type 1 force = 0.00233024 -0.00045343 0.00000000 atom 2 type 1 force = -0.00145174 -0.00175125 0.00000000 atom 3 type 1 force = -0.00026480 0.00019204 0.00175824 atom 4 type 1 force = -0.00030914 -0.00036631 0.00121866 atom 5 type 1 force = -0.00026480 0.00019204 -0.00175824 atom 6 type 1 force = -0.00030914 -0.00036631 -0.00121865 atom 7 type 2 force = 0.00110714 0.00053377 0.00000000 atom 8 type 2 force = -0.00093607 0.00070329 0.00000000 atom 9 type 2 force = 0.00005780 0.00056680 0.00000000 atom 10 type 2 force = 0.00004051 0.00074936 0.00000000 Total force = 0.004940 Entering Dynamics: iteration = 12 = 0.97641642 ATOMIC_POSITIONS (angstrom) H -2.082109619 2.633263375 -0.000001444 H 2.212317263 2.288006467 -0.000002206 H -1.862093901 -1.915541743 1.255167076 H 1.833950832 -1.738524335 1.240927068 H -1.862095014 -1.915544158 -1.255163384 H 1.833950779 -1.738526671 -1.240925414 Si -1.107841770 1.423464200 -0.000001527 Si 1.057959374 1.262199152 -0.000001468 Si -1.196143314 -1.361630376 0.000001026 Si 1.172105370 -1.137209909 0.000000273 MEAN-FORCE ESTIMATE 0.030979 0.010149 0.002372 second order wave-functions extrapolation Check: negative starting charge= -0.005165 second order charge density extrapolation Check: negative starting charge= -0.005163 total cpu time spent up to now is 22.30 secs per-process dynamical memory: 10.6 Mb 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 = 2.42E-08, avg # of iterations = 4.0 total cpu time spent up to now is 22.35 secs total energy = -37.90541319 Ry Harris-Foulkes estimate = -37.90541844 Ry estimated scf accuracy < 0.00001004 Ry iteration # 2 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 4.56E-08, avg # of iterations = 3.0 total cpu time spent up to now is 22.38 secs total energy = -37.90541564 Ry Harris-Foulkes estimate = -37.90541697 Ry estimated scf accuracy < 0.00000372 Ry iteration # 3 ecut= 12.00 Ry beta=0.40 Davidson diagonalization with overlap ethr = 1.69E-08, avg # of iterations = 3.0 87 2.000000 -2.000000 -2.000000 -0.980727E-04 0.978257E-04 88 2.000000 -2.000000 2.000000 -0.980720E-04 0.978283E-04 89 2.000000 2.000000 -2.000000 -0.121101E-03 -0.298458E-03 90 2.000000 2.000000 2.000000 -0.121103E-03 -0.298455E-03 total cpu time spent up to now is 22.41 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 968 PWs) bands (ev): -12.0558 -10.3367 -9.8577 -8.4285 -7.0085 -6.5396 -5.7928 -5.1318 -4.7496 -4.2300 -2.8659 ! total energy = -37.90541625 Ry Harris-Foulkes estimate = -37.90541625 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 = 0.00195760 0.00002908 0.00000000 atom 2 type 1 force = -0.00092462 -0.00118189 0.00000000 atom 3 type 1 force = -0.00008579 0.00037776 0.00116035 atom 4 type 1 force = -0.00040680 -0.00019605 0.00081367 atom 5 type 1 force = -0.00008579 0.00037776 -0.00116035 atom 6 type 1 force = -0.00040680 -0.00019605 -0.00081367 atom 7 type 2 force = -0.00145193 -0.06269765 0.00000006 atom 8 type 2 force = 0.00041441 -0.01842428 0.00000001 atom 9 type 2 force = 0.00005415 0.06288435 -0.00000006 atom 10 type 2 force = 0.00093559 0.01902698 -0.00000001 Total force = 0.092741 Total SCF correction = 0.000052 Constrained forces (Ry/au): atom 1 type 1 force = 0.00195760 0.00002908 0.00000000 atom 2 type 1 force = -0.00092462 -0.00118189 0.00000000 atom 3 type 1 force = -0.00008579 0.00037776 0.00116035 atom 4 type 1 force = -0.00040680 -0.00019605 0.00081367 atom 5 type 1 force = -0.00008579 0.00037776 -0.00116035 atom 6 type 1 force = -0.00040680 -0.00019605 -0.00081367 atom 7 type 2 force = 0.00054139 0.00017302 0.00000000 atom 8 type 2 force = -0.00047171 0.00020239 0.00000000 atom 9 type 2 force = -0.00005731 0.00019200 0.00000000 atom 10 type 2 force = -0.00006015 0.00022197 0.00000000 Total force = 0.003390 Damped Dynamics: convergence achieved in 13 steps End of damped dynamics calculation Final energy = -37.9054162517 Ry new unit-cell volume = 2744.00000 a.u.^3 ( 406.61884 Ang^3 ) 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 -2.082109619 2.633263375 -0.000001444 H 2.212317263 2.288006467 -0.000002206 H -1.862093901 -1.915541743 1.255167076 H 1.833950832 -1.738524335 1.240927068 H -1.862095014 -1.915544158 -1.255163384 H 1.833950779 -1.738526671 -1.240925414 Si -1.107841770 1.423464200 -0.000001527 Si 1.057959374 1.262199152 -0.000001468 Si -1.196143314 -1.361630376 0.000001026 Si 1.172105370 -1.137209909 0.000000273 MEAN-FORCE ESTIMATE 0.031012 0.010090 0.002135 Writing output data file pwscf.save PWSCF : 22.45s CPU time, 23.25s wall time init_run : 0.04s CPU electrons : 17.69s CPU ( 143 calls, 0.124 s avg) update_pot : 2.90s CPU ( 142 calls, 0.020 s avg) forces : 1.53s CPU ( 143 calls, 0.011 s avg) Called by init_run: wfcinit : 0.01s CPU potinit : 0.00s CPU Called by electrons: c_bands : 11.32s CPU ( 603 calls, 0.019 s avg) sum_band : 2.18s CPU ( 603 calls, 0.004 s avg) v_of_rho : 2.72s CPU ( 634 calls, 0.004 s avg) mix_rho : 0.66s CPU ( 603 calls, 0.001 s avg) Called by c_bands: init_us_2 : 0.39s CPU ( 1207 calls, 0.000 s avg) regterg : 10.93s CPU ( 603 calls, 0.018 s avg) Called by *egterg: h_psi : 8.58s CPU ( 2184 calls, 0.004 s avg) g_psi : 0.42s CPU ( 1580 calls, 0.000 s avg) rdiaghg : 0.61s CPU ( 1929 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.18s CPU ( 2184 calls, 0.000 s avg) General routines calbec : 0.27s CPU ( 2879 calls, 0.000 s avg) cft3 : 0.93s CPU ( 2406 calls, 0.000 s avg) cft3s : 8.23s CPU ( 23202 calls, 0.000 s avg) davcio : 0.01s CPU ( 1230 calls, 0.000 s avg)