Program PWSCF v.4.1CVS starts ... Today is 21Nov2008 at 17: 6:27 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 bravais-lattice index = 2 lattice parameter (a_0) = 10.1800 a.u. unit-cell volume = 263.7445 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 8.0000 Ry charge density cutoff = 32.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC (1100) nstep = 50 celldm(1)= 10.180000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Si read from file Si.pz-vbc.UPF Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 431 points, 2 beta functions with: l(1) = 0 l(2) = 1 atomic species valence mass pseudopotential Si 4.00 28.08600 Si( 1.00) No symmetry! Cartesian axes site n. atom positions (a_0 units) 1 Si tau( 1) = ( -0.1230000 -0.1230000 -0.1230000 ) 2 Si tau( 2) = ( 0.1230000 0.1230000 0.1230000 ) number of k points= 1 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 G cutoff = 84.0013 ( 869 G-vectors) FFT grid: ( 15, 15, 15) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 113, 4) NL pseudopotentials 0.01 Mb ( 113, 8) Each V/rho on FFT grid 0.05 Mb ( 3375) Each G-vector array 0.01 Mb ( 869) G-vector shells 0.00 Mb ( 31) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.03 Mb ( 113, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) Arrays for rho mixing 0.41 Mb ( 3375, 8) Initial potential from superposition of free atoms starting charge 7.99901, renormalised to 8.00000 Starting wfc are 8 atomic wfcs total cpu time spent up to now is 0.03 secs per-process dynamical memory: 1.1 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 0.04 secs total energy = -14.43221844 Ry Harris-Foulkes estimate = -14.55439923 Ry estimated scf accuracy < 0.32475485 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.06E-03, avg # of iterations = 1.0 total cpu time spent up to now is 0.04 secs total energy = -14.44690675 Ry Harris-Foulkes estimate = -14.44918383 Ry estimated scf accuracy < 0.01103534 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-04, avg # of iterations = 1.0 total cpu time spent up to now is 0.04 secs total energy = -14.44790295 Ry Harris-Foulkes estimate = -14.44786774 Ry estimated scf accuracy < 0.00018520 Ry iteration # 4 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-06, avg # of iterations = 2.0 total cpu time spent up to now is 0.05 secs total energy = -14.44793712 Ry Harris-Foulkes estimate = -14.44793646 Ry estimated scf accuracy < 0.00000454 Ry iteration # 5 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.68E-08, avg # of iterations = 1.0 total cpu time spent up to now is 0.05 secs total energy = -14.44793733 Ry Harris-Foulkes estimate = -14.44793732 Ry estimated scf accuracy < 0.00000006 Ry iteration # 6 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.59E-10, avg # of iterations = 2.0 total cpu time spent up to now is 0.05 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -4.7638 7.1611 7.5135 7.5135 ! total energy = -14.44793734 Ry Harris-Foulkes estimate = -14.44793734 Ry estimated scf accuracy < 5.0E-09 Ry convergence has been achieved in 6 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.02329868 -0.02329868 -0.02329868 atom 2 type 1 force = 0.02329868 0.02329868 0.02329868 Total force = 0.057070 Total SCF correction = 0.000008 Molecular Dynamics Calculation mass Si = 28.09 Time step = 20.00 a.u., 0.9676 femto-seconds Entering Dynamics: iteration = 1 time = 0.0010 pico-seconds ATOMIC_POSITIONS (alat) Si -0.123035762 -0.123035762 -0.123035762 Si 0.123035762 0.123035762 0.123035762 kinetic energy (Ekin) = 0.00000000 Ry temperature = 0.00000000 K Ekin + Etot (const) = -14.44793734 Ry Linear momentum : 0.0000000000 0.0000000000 0.0000000000 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 0.07 secs per-process dynamical memory: 1.5 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.76E-10, avg # of iterations = 2.0 total cpu time spent up to now is 0.08 secs total energy = -14.44798775 Ry Harris-Foulkes estimate = -14.44798775 Ry estimated scf accuracy < 0.00000003 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-10, avg # of iterations = 2.0 total cpu time spent up to now is 0.08 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -4.7638 7.1652 7.5112 7.5112 ! total energy = -14.44798776 Ry Harris-Foulkes estimate = -14.44798776 Ry estimated scf accuracy < 2.9E-09 Ry convergence has been achieved in 2 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.02286616 -0.02286616 -0.02286616 atom 2 type 1 force = 0.02286616 0.02286616 0.02286616 Total force = 0.056010 Total SCF correction = 0.000009 Entering Dynamics: iteration = 2 time = 0.0019 pico-seconds ATOMIC_POSITIONS (alat) Si -0.123106623 -0.123106623 -0.123106623 Si 0.123106623 0.123106623 0.123106623 kinetic energy (Ekin) = 0.00005655 Ry temperature = 5.95210786 K Ekin + Etot (const) = -14.44793121 Ry Linear momentum : 0.0000000000 0.0000000000 0.0000000000 Writing output data file pwscf.save first order wave-functions extrapolation NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 0.10 secs per-process dynamical memory: 1.5 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.94E-09, avg # of iterations = 2.0 total cpu time spent up to now is 0.10 secs total energy = -14.44808489 Ry Harris-Foulkes estimate = -14.44808489 Ry estimated scf accuracy < 0.00000014 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-09, avg # of iterations = 2.0 total cpu time spent up to now is 0.10 secs total energy = -14.44808491 Ry Harris-Foulkes estimate = -14.44808490 Ry estimated scf accuracy < 0.00000001 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-10, avg # of iterations = 1.0 total cpu time spent up to now is 0.10 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -4.7636 7.1734 7.5070 7.5070 ! total energy = -14.44808491 Ry Harris-Foulkes estimate = -14.44808491 Ry estimated scf accuracy < 3.6E-10 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.02202010 -0.02202010 -0.02202010 atom 2 type 1 force = 0.02202010 0.02202010 0.02202010 Total force = 0.053938 Total SCF correction = 0.000004 Entering Dynamics: iteration = 3 time = 0.0029 pico-seconds ATOMIC_POSITIONS (alat) Si -0.123211283 -0.123211283 -0.123211283 Si 0.123211283 0.123211283 0.123211283 kinetic energy (Ekin) = 0.00015324 Ry temperature = 16.12975866 K Ekin + Etot (const) = -14.44793167 Ry Linear momentum : 0.0000000000 0.0000000000 0.0000000000 Writing output data file pwscf.save first order wave-functions extrapolation NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 0.13 secs per-process dynamical memory: 1.5 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.02E-09, avg # of iterations = 2.0 total cpu time spent up to now is 0.13 secs total energy = -14.44822165 Ry Harris-Foulkes estimate = -14.44822165 Ry estimated scf accuracy < 0.00000031 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-09, avg # of iterations = 2.0 total cpu time spent up to now is 0.14 secs total energy = -14.44822169 Ry Harris-Foulkes estimate = -14.44822168 Ry estimated scf accuracy < 0.00000002 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-10, avg # of iterations = 1.0 total cpu time spent up to now is 0.14 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -4.7634 7.1856 7.5008 7.5008 ! total energy = -14.44822169 Ry Harris-Foulkes estimate = -14.44822169 Ry estimated scf accuracy < 7.4E-10 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.02077062 -0.02077062 -0.02077062 atom 2 type 1 force = 0.02077062 0.02077062 0.02077062 Total force = 0.050877 Total SCF correction = 0.000006 Entering Dynamics: iteration = 4 time = 0.0039 pico-seconds ATOMIC_POSITIONS (alat) Si -0.123347824 -0.123347824 -0.123347824 Si 0.123347824 0.123347824 0.123347824 kinetic energy (Ekin) = 0.00028939 Ry temperature = 30.46025127 K Ekin + Etot (const) = -14.44793231 Ry Linear momentum : 0.0000000000 0.0000000000 0.0000000000 Writing output data file pwscf.save first order wave-functions extrapolation NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 0.16 secs per-process dynamical memory: 1.5 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.70E-09, avg # of iterations = 1.0 total cpu time spent up to now is 0.17 secs total energy = -14.44838810 Ry Harris-Foulkes estimate = -14.44838809 Ry estimated scf accuracy < 0.00000053 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.58E-09, avg # of iterations = 2.0 total cpu time spent up to now is 0.17 secs total energy = -14.44838817 Ry Harris-Foulkes estimate = -14.44838815 Ry estimated scf accuracy < 0.00000004 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.36E-10, avg # of iterations = 1.0 total cpu time spent up to now is 0.17 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -4.7631 7.2015 7.4926 7.4926 ! total energy = -14.44838817 Ry Harris-Foulkes estimate = -14.44838817 Ry estimated scf accuracy < 1.4E-09 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.01914676 -0.01914676 -0.01914676 atom 2 type 1 force = 0.01914676 0.01914676 0.01914676 Total force = 0.046900 Total SCF correction = 0.000008 Entering Dynamics: iteration = 5 time = 0.0048 pico-seconds ATOMIC_POSITIONS (alat) Si -0.123513755 -0.123513755 -0.123513755 Si 0.123513755 0.123513755 0.123513755 kinetic energy (Ekin) = 0.00045508 Ry temperature = 47.90102781 K Ekin + Etot (const) = -14.44793309 Ry Linear momentum : 0.0000000000 0.0000000000 0.0000000000 Writing output data file pwscf.save first order wave-functions extrapolation NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 0.19 secs per-process dynamical memory: 1.5 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.80E-09, avg # of iterations = 1.0 total cpu time spent up to now is 0.20 secs total energy = -14.44857220 Ry Harris-Foulkes estimate = -14.44857218 Ry estimated scf accuracy < 0.00000077 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.69E-09, avg # of iterations = 2.0 total cpu time spent up to now is 0.20 secs total energy = -14.44857229 Ry Harris-Foulkes estimate = -14.44857226 Ry estimated scf accuracy < 0.00000006 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.83E-10, avg # of iterations = 1.0 total cpu time spent up to now is 0.20 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -4.7627 7.2209 7.4828 7.4828 ! total energy = -14.44857229 Ry Harris-Foulkes estimate = -14.44857229 Ry estimated scf accuracy < 1.9E-09 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.01718183 -0.01718183 -0.01718183 atom 2 type 1 force = 0.01718183 0.01718183 0.01718183 Total force = 0.042087 Total SCF correction = 0.000009 Entering Dynamics: iteration = 6 time = 0.0058 pico-seconds ATOMIC_POSITIONS (alat) Si -0.123706059 -0.123706059 -0.123706059 Si 0.123706059 0.123706059 0.123706059 kinetic energy (Ekin) = 0.00063834 Ry temperature = 67.19060741 K Ekin + Etot (const) = -14.44793395 Ry Linear momentum : 0.0000000000 0.0000000000 0.0000000000 Writing output data file pwscf.save first order wave-functions extrapolation NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 0.23 secs per-process dynamical memory: 1.5 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.31E-08, avg # of iterations = 1.0 total cpu time spent up to now is 0.23 secs total energy = -14.44876072 Ry Harris-Foulkes estimate = -14.44876070 Ry estimated scf accuracy < 0.00000104 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-08, avg # of iterations = 2.0 total cpu time spent up to now is 0.23 secs total energy = -14.44876084 Ry Harris-Foulkes estimate = -14.44876080 Ry estimated scf accuracy < 0.00000008 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-09, avg # of iterations = 1.0 total cpu time spent up to now is 0.24 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -4.7623 7.2433 7.4713 7.4713 ! total energy = -14.44876084 Ry Harris-Foulkes estimate = -14.44876084 Ry estimated scf accuracy < 2.5E-09 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.01491650 -0.01491650 -0.01491650 atom 2 type 1 force = 0.01491650 0.01491650 0.01491650 Total force = 0.036538 Total SCF correction = 0.000011 Entering Dynamics: iteration = 7 time = 0.0068 pico-seconds ATOMIC_POSITIONS (alat) Si -0.123921259 -0.123921259 -0.123921259 Si 0.123921259 0.123921259 0.123921259 kinetic energy (Ekin) = 0.00082600 Ry temperature = 86.94338290 K Ekin + Etot (const) = -14.44793484 Ry Linear momentum : 0.0000000000 0.0000000000 0.0000000000 Writing output data file pwscf.save first order wave-functions extrapolation NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 0.26 secs per-process dynamical memory: 1.5 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.64E-08, avg # of iterations = 1.0 total cpu time spent up to now is 0.27 secs total energy = -14.44894024 Ry Harris-Foulkes estimate = -14.44894022 Ry estimated scf accuracy < 0.00000130 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-08, avg # of iterations = 2.0 total cpu time spent up to now is 0.27 secs total energy = -14.44894039 Ry Harris-Foulkes estimate = -14.44894034 Ry estimated scf accuracy < 0.00000010 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-09, avg # of iterations = 1.0 total cpu time spent up to now is 0.27 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -4.7620 7.2684 7.4586 7.4586 ! total energy = -14.44894039 Ry Harris-Foulkes estimate = -14.44894039 Ry estimated scf accuracy < 3.0E-09 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.01239631 -0.01239631 -0.01239631 atom 2 type 1 force = 0.01239631 0.01239631 0.01239631 Total force = 0.030365 Total SCF correction = 0.000012 Entering Dynamics: iteration = 8 time = 0.0077 pico-seconds ATOMIC_POSITIONS (alat) Si -0.124155487 -0.124155487 -0.124155487 Si 0.124155487 0.124155487 0.124155487 kinetic energy (Ekin) = 0.00100470 Ry temperature = 105.75289742 K Ekin + Etot (const) = -14.44793569 Ry Linear momentum : 0.0000000000 0.0000000000 0.0000000000 Writing output data file pwscf.save first order wave-functions extrapolation NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 0.29 secs per-process dynamical memory: 1.5 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.91E-08, avg # of iterations = 1.0 total cpu time spent up to now is 0.30 secs total energy = -14.44909812 Ry Harris-Foulkes estimate = -14.44909810 Ry estimated scf accuracy < 0.00000153 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-08, avg # of iterations = 2.0 total cpu time spent up to now is 0.30 secs total energy = -14.44909830 Ry Harris-Foulkes estimate = -14.44909824 Ry estimated scf accuracy < 0.00000012 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-09, avg # of iterations = 1.0 total cpu time spent up to now is 0.30 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -4.7617 7.2958 7.4447 7.4447 ! total energy = -14.44909830 Ry Harris-Foulkes estimate = -14.44909830 Ry estimated scf accuracy < 3.5E-09 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00967077 -0.00967077 -0.00967077 atom 2 type 1 force = 0.00967077 0.00967077 0.00967077 Total force = 0.023688 Total SCF correction = 0.000013 Entering Dynamics: iteration = 9 time = 0.0087 pico-seconds ATOMIC_POSITIONS (alat) Si -0.124404558 -0.124404558 -0.124404558 Si 0.124404558 0.124404558 0.124404558 kinetic energy (Ekin) = 0.00116185 Ry temperature = 122.29400239 K Ekin + Etot (const) = -14.44793646 Ry Linear momentum : 0.0000000000 0.0000000000 0.0000000000 Writing output data file pwscf.save first order wave-functions extrapolation NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 0.33 secs per-process dynamical memory: 1.5 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.15E-08, avg # of iterations = 1.0 total cpu time spent up to now is 0.33 secs total energy = -14.44922340 Ry Harris-Foulkes estimate = -14.44922337 Ry estimated scf accuracy < 0.00000174 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-08, avg # of iterations = 2.0 total cpu time spent up to now is 0.34 secs total energy = -14.44922359 Ry Harris-Foulkes estimate = -14.44922353 Ry estimated scf accuracy < 0.00000014 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-09, avg # of iterations = 1.0 total cpu time spent up to now is 0.34 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -4.7615 7.3250 7.4299 7.4299 ! total energy = -14.44922360 Ry Harris-Foulkes estimate = -14.44922360 Ry estimated scf accuracy < 3.9E-09 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00679246 -0.00679246 -0.00679246 atom 2 type 1 force = 0.00679246 0.00679246 0.00679246 Total force = 0.016638 Total SCF correction = 0.000014 Entering Dynamics: iteration = 10 time = 0.0097 pico-seconds ATOMIC_POSITIONS (alat) Si -0.124664056 -0.124664056 -0.124664056 Si 0.124664056 0.124664056 0.124664056 kinetic energy (Ekin) = 0.00128652 Ry temperature = 135.41703751 K Ekin + Etot (const) = -14.44793708 Ry Linear momentum : 0.0000000000 0.0000000000 0.0000000000 Writing output data file pwscf.save first order wave-functions extrapolation NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 0.36 secs per-process dynamical memory: 1.5 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.35E-08, avg # of iterations = 1.0 total cpu time spent up to now is 0.36 secs total energy = -14.44930752 Ry Harris-Foulkes estimate = -14.44930749 Ry estimated scf accuracy < 0.00000189 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-08, avg # of iterations = 2.0 total cpu time spent up to now is 0.37 secs total energy = -14.44930773 Ry Harris-Foulkes estimate = -14.44930766 Ry estimated scf accuracy < 0.00000015 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-09, avg # of iterations = 1.0 total cpu time spent up to now is 0.37 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -4.7613 7.3555 7.4146 7.4146 ! total energy = -14.44930774 Ry Harris-Foulkes estimate = -14.44930774 Ry estimated scf accuracy < 4.3E-09 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00381509 -0.00381509 -0.00381509 atom 2 type 1 force = 0.00381509 0.00381509 0.00381509 Total force = 0.009345 Total SCF correction = 0.000015 Entering Dynamics: iteration = 11 time = 0.0106 pico-seconds ATOMIC_POSITIONS (alat) Si -0.124929410 -0.124929410 -0.124929410 Si 0.124929410 0.124929410 0.124929410 kinetic energy (Ekin) = 0.00137022 Ry temperature = 144.22665645 K Ekin + Etot (const) = -14.44793752 Ry Linear momentum : 0.0000000000 0.0000000000 0.0000000000 Writing output data file pwscf.save first order wave-functions extrapolation NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 0.39 secs per-process dynamical memory: 1.5 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.46E-08, avg # of iterations = 1.0 total cpu time spent up to now is 0.39 secs total energy = -14.44934493 Ry Harris-Foulkes estimate = -14.44934490 Ry estimated scf accuracy < 0.00000198 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-08, avg # of iterations = 2.0 total cpu time spent up to now is 0.40 secs total energy = -14.44934515 Ry Harris-Foulkes estimate = -14.44934508 Ry estimated scf accuracy < 0.00000015 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-09, avg # of iterations = 1.0 total cpu time spent up to now is 0.40 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -4.7612 7.3867 7.3990 7.3990 ! total energy = -14.44934516 Ry Harris-Foulkes estimate = -14.44934515 Ry estimated scf accuracy < 4.5E-09 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00079279 -0.00079279 -0.00079279 atom 2 type 1 force = 0.00079279 0.00079279 0.00079279 Total force = 0.001942 Total SCF correction = 0.000016 Entering Dynamics: iteration = 12 time = 0.0116 pico-seconds ATOMIC_POSITIONS (alat) Si -0.125195980 -0.125195980 -0.125195980 Si 0.125195980 0.125195980 0.125195980 kinetic energy (Ekin) = 0.00140740 Ry temperature = 148.14000600 K Ekin + Etot (const) = -14.44793776 Ry Linear momentum : 0.0000000000 0.0000000000 0.0000000000 Writing output data file pwscf.save first order wave-functions extrapolation NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 0.43 secs per-process dynamical memory: 1.5 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.50E-08, avg # of iterations = 1.0 total cpu time spent up to now is 0.43 secs total energy = -14.44933338 Ry Harris-Foulkes estimate = -14.44933336 Ry estimated scf accuracy < 0.00000200 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-08, avg # of iterations = 2.0 total cpu time spent up to now is 0.43 secs total energy = -14.44933360 Ry Harris-Foulkes estimate = -14.44933353 Ry estimated scf accuracy < 0.00000015 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-09, avg # of iterations = 1.0 total cpu time spent up to now is 0.43 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -4.7613 7.3833 7.3833 7.4181 ! total energy = -14.44933361 Ry Harris-Foulkes estimate = -14.44933361 Ry estimated scf accuracy < 4.6E-09 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00222109 0.00222113 0.00222113 atom 2 type 1 force = -0.00222109 -0.00222113 -0.00222113 Total force = 0.005441 Total SCF correction = 0.000016 Entering Dynamics: iteration = 13 time = 0.0126 pico-seconds ATOMIC_POSITIONS (alat) Si -0.125459142 -0.125459142 -0.125459142 Si 0.125459142 0.125459142 0.125459142 kinetic energy (Ekin) = 0.00139582 Ry temperature = 146.92136211 K Ekin + Etot (const) = -14.44793779 Ry Linear momentum : 0.0000000000 0.0000000000 0.0000000000 Writing output data file pwscf.save first order wave-functions extrapolation NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 0.46 secs per-process dynamical memory: 1.5 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.43E-08, avg # of iterations = 1.0 total cpu time spent up to now is 0.46 secs total energy = -14.44927403 Ry Harris-Foulkes estimate = -14.44927401 Ry estimated scf accuracy < 0.00000195 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-08, avg # of iterations = 2.0 total cpu time spent up to now is 0.47 secs total energy = -14.44927425 Ry Harris-Foulkes estimate = -14.44927417 Ry estimated scf accuracy < 0.00000015 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-09, avg # of iterations = 1.0 total cpu time spent up to now is 0.47 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -4.7614 7.3678 7.3678 7.4491 ! total energy = -14.44927425 Ry Harris-Foulkes estimate = -14.44927425 Ry estimated scf accuracy < 4.4E-09 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00517478 0.00517479 0.00517479 atom 2 type 1 force = -0.00517478 -0.00517479 -0.00517479 Total force = 0.012676 Total SCF correction = 0.000016 Entering Dynamics: iteration = 14 time = 0.0135 pico-seconds ATOMIC_POSITIONS (alat) Si -0.125714360 -0.125714360 -0.125714360 Si 0.125714360 0.125714360 0.125714360 kinetic energy (Ekin) = 0.00133663 Ry temperature = 140.69171193 K Ekin + Etot (const) = -14.44793762 Ry Linear momentum : 0.0000000000 0.0000000000 0.0000000000 Writing output data file pwscf.save first order wave-functions extrapolation NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 0.49 secs per-process dynamical memory: 1.5 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.29E-08, avg # of iterations = 1.0 total cpu time spent up to now is 0.49 secs total energy = -14.44917128 Ry Harris-Foulkes estimate = -14.44917127 Ry estimated scf accuracy < 0.00000184 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-08, avg # of iterations = 2.0 total cpu time spent up to now is 0.50 secs total energy = -14.44917149 Ry Harris-Foulkes estimate = -14.44917142 Ry estimated scf accuracy < 0.00000014 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-09, avg # of iterations = 1.0 total cpu time spent up to now is 0.50 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -4.7616 7.3529 7.3529 7.4792 ! total energy = -14.44917149 Ry Harris-Foulkes estimate = -14.44917149 Ry estimated scf accuracy < 4.2E-09 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00801906 0.00801906 0.00801906 atom 2 type 1 force = -0.00801906 -0.00801906 -0.00801906 Total force = 0.019643 Total SCF correction = 0.000015 Entering Dynamics: iteration = 15 time = 0.0145 pico-seconds ATOMIC_POSITIONS (alat) Si -0.125957269 -0.125957269 -0.125957269 Si 0.125957269 0.125957269 0.125957269 kinetic energy (Ekin) = 0.00123424 Ry temperature = 129.91349785 K Ekin + Etot (const) = -14.44793726 Ry Linear momentum : 0.0000000000 0.0000000000 0.0000000000 Writing output data file pwscf.save first order wave-functions extrapolation NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 0.52 secs per-process dynamical memory: 1.5 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.07E-08, avg # of iterations = 1.0 total cpu time spent up to now is 0.53 secs total energy = -14.44903245 Ry Harris-Foulkes estimate = -14.44903245 Ry estimated scf accuracy < 0.00000166 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-08, avg # of iterations = 2.0 total cpu time spent up to now is 0.53 secs total energy = -14.44903264 Ry Harris-Foulkes estimate = -14.44903258 Ry estimated scf accuracy < 0.00000013 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-09, avg # of iterations = 1.0 total cpu time spent up to now is 0.53 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -4.7618 7.3387 7.3387 7.5079 ! total energy = -14.44903264 Ry Harris-Foulkes estimate = -14.44903264 Ry estimated scf accuracy < 3.8E-09 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.01070787 0.01070786 0.01070786 atom 2 type 1 force = -0.01070787 -0.01070786 -0.01070786 Total force = 0.026229 Total SCF correction = 0.000015 Entering Dynamics: iteration = 16 time = 0.0155 pico-seconds ATOMIC_POSITIONS (alat) Si -0.126183743 -0.126183743 -0.126183743 Si 0.126183743 0.126183743 0.126183743 kinetic energy (Ekin) = 0.00109590 Ry temperature = 115.35263078 K Ekin + Etot (const) = -14.44793674 Ry Linear momentum : 0.0000000000 0.0000000000 0.0000000000 Writing output data file pwscf.save first order wave-functions extrapolation NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 0.56 secs per-process dynamical memory: 1.5 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.80E-08, avg # of iterations = 1.0 total cpu time spent up to now is 0.56 secs total energy = -14.44886719 Ry Harris-Foulkes estimate = -14.44886719 Ry estimated scf accuracy < 0.00000145 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-08, avg # of iterations = 2.0 total cpu time spent up to now is 0.56 secs total energy = -14.44886735 Ry Harris-Foulkes estimate = -14.44886730 Ry estimated scf accuracy < 0.00000011 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-09, avg # of iterations = 1.0 total cpu time spent up to now is 0.56 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -4.7621 7.3255 7.3255 7.5348 ! total energy = -14.44886736 Ry Harris-Foulkes estimate = -14.44886736 Ry estimated scf accuracy < 3.3E-09 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.01319886 0.01319886 0.01319886 atom 2 type 1 force = -0.01319886 -0.01319886 -0.01319886 Total force = 0.032330 Total SCF correction = 0.000014 Entering Dynamics: iteration = 17 time = 0.0164 pico-seconds ATOMIC_POSITIONS (alat) Si -0.126389957 -0.126389957 -0.126389957 Si 0.126389957 0.126389957 0.126389957 kinetic energy (Ekin) = 0.00093125 Ry temperature = 98.02154916 K Ekin + Etot (const) = -14.44793611 Ry Linear momentum : 0.0000000000 0.0000000000 0.0000000000 Writing output data file pwscf.save first order wave-functions extrapolation NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 0.59 secs per-process dynamical memory: 1.5 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 1.0 total cpu time spent up to now is 0.59 secs total energy = -14.44868683 Ry Harris-Foulkes estimate = -14.44868683 Ry estimated scf accuracy < 0.00000120 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-08, avg # of iterations = 2.0 total cpu time spent up to now is 0.60 secs total energy = -14.44868697 Ry Harris-Foulkes estimate = -14.44868692 Ry estimated scf accuracy < 0.00000009 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-09, avg # of iterations = 1.0 total cpu time spent up to now is 0.60 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -4.7625 7.3135 7.3135 7.5592 ! total energy = -14.44868697 Ry Harris-Foulkes estimate = -14.44868697 Ry estimated scf accuracy < 2.8E-09 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.01545374 0.01545374 0.01545374 atom 2 type 1 force = -0.01545374 -0.01545374 -0.01545374 Total force = 0.037854 Total SCF correction = 0.000013 Entering Dynamics: iteration = 18 time = 0.0174 pico-seconds ATOMIC_POSITIONS (alat) Si -0.126572450 -0.126572450 -0.126572450 Si 0.126572450 0.126572450 0.126572450 kinetic energy (Ekin) = 0.00075156 Ry temperature = 79.10764708 K Ekin + Etot (const) = -14.44793541 Ry Linear momentum : 0.0000000000 0.0000000000 0.0000000000 Writing output data file pwscf.save first order wave-functions extrapolation NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 0.62 secs per-process dynamical memory: 1.5 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.15E-08, avg # of iterations = 1.0 total cpu time spent up to now is 0.63 secs total energy = -14.44850359 Ry Harris-Foulkes estimate = -14.44850359 Ry estimated scf accuracy < 0.00000094 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-08, avg # of iterations = 2.0 total cpu time spent up to now is 0.63 secs total energy = -14.44850369 Ry Harris-Foulkes estimate = -14.44850365 Ry estimated scf accuracy < 0.00000007 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.81E-10, avg # of iterations = 1.0 total cpu time spent up to now is 0.63 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -4.7628 7.3029 7.3029 7.5809 ! total energy = -14.44850369 Ry Harris-Foulkes estimate = -14.44850369 Ry estimated scf accuracy < 2.1E-09 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.01743887 0.01743886 0.01743886 atom 2 type 1 force = -0.01743887 -0.01743886 -0.01743886 Total force = 0.042716 Total SCF correction = 0.000011 Entering Dynamics: iteration = 19 time = 0.0184 pico-seconds ATOMIC_POSITIONS (alat) Si -0.126728176 -0.126728176 -0.126728176 Si 0.126728176 0.126728176 0.126728176 kinetic energy (Ekin) = 0.00056900 Ry temperature = 59.89205324 K Ekin + Etot (const) = -14.44793469 Ry Linear momentum : 0.0000000000 0.0000000000 0.0000000000 Writing output data file pwscf.save first order wave-functions extrapolation NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 0.65 secs per-process dynamical memory: 1.5 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.32E-09, avg # of iterations = 1.0 total cpu time spent up to now is 0.66 secs total energy = -14.44832976 Ry Harris-Foulkes estimate = -14.44832976 Ry estimated scf accuracy < 0.00000069 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-09, avg # of iterations = 2.0 total cpu time spent up to now is 0.66 secs total energy = -14.44832983 Ry Harris-Foulkes estimate = -14.44832981 Ry estimated scf accuracy < 0.00000005 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-10, avg # of iterations = 1.0 total cpu time spent up to now is 0.66 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -4.7631 7.2938 7.2938 7.5994 ! total energy = -14.44832983 Ry Harris-Foulkes estimate = -14.44832983 Ry estimated scf accuracy < 1.5E-09 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.01912509 0.01912509 0.01912509 atom 2 type 1 force = -0.01912509 -0.01912509 -0.01912509 Total force = 0.046847 Total SCF correction = 0.000010 Entering Dynamics: iteration = 20 time = 0.0194 pico-seconds ATOMIC_POSITIONS (alat) Si -0.126854546 -0.126854546 -0.126854546 Si 0.126854546 0.126854546 0.126854546 kinetic energy (Ekin) = 0.00039583 Ry temperature = 41.66442158 K Ekin + Etot (const) = -14.44793400 Ry Linear momentum : 0.0000000000 0.0000000000 0.0000000000 Writing output data file pwscf.save first order wave-functions extrapolation NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 0.69 secs per-process dynamical memory: 1.5 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.46E-09, avg # of iterations = 1.0 total cpu time spent up to now is 0.69 secs total energy = -14.44817692 Ry Harris-Foulkes estimate = -14.44817693 Ry estimated scf accuracy < 0.00000045 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.63E-09, avg # of iterations = 2.0 total cpu time spent up to now is 0.69 secs total energy = -14.44817697 Ry Harris-Foulkes estimate = -14.44817696 Ry estimated scf accuracy < 0.00000003 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-10, avg # of iterations = 1.0 total cpu time spent up to now is 0.70 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -4.7634 7.2865 7.2865 7.6144 ! total energy = -14.44817698 Ry Harris-Foulkes estimate = -14.44817697 Ry estimated scf accuracy < 1.0E-09 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.02048818 0.02048818 0.02048818 atom 2 type 1 force = -0.02048818 -0.02048818 -0.02048818 Total force = 0.050186 Total SCF correction = 0.000008 Entering Dynamics: iteration = 21 time = 0.0203 pico-seconds ATOMIC_POSITIONS (alat) Si -0.126949468 -0.126949467 -0.126949467 Si 0.126949468 0.126949467 0.126949467 kinetic energy (Ekin) = 0.00024358 Ry temperature = 25.63906335 K Ekin + Etot (const) = -14.44793339 Ry Linear momentum : 0.0000000000 0.0000000000 0.0000000000 Writing output data file pwscf.save first order wave-functions extrapolation NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 0.72 secs per-process dynamical memory: 1.5 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.84E-09, avg # of iterations = 2.0 total cpu time spent up to now is 0.72 secs total energy = -14.44805521 Ry Harris-Foulkes estimate = -14.44805522 Ry estimated scf accuracy < 0.00000026 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-09, avg # of iterations = 2.0 total cpu time spent up to now is 0.73 secs total energy = -14.44805524 Ry Harris-Foulkes estimate = -14.44805523 Ry estimated scf accuracy < 0.00000002 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-10, avg # of iterations = 1.0 total cpu time spent up to now is 0.73 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -4.7636 7.2810 7.2810 7.6257 ! total energy = -14.44805524 Ry Harris-Foulkes estimate = -14.44805524 Ry estimated scf accuracy < 6.0E-10 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.02150886 0.02150885 0.02150885 atom 2 type 1 force = -0.02150886 -0.02150885 -0.02150885 Total force = 0.052686 Total SCF correction = 0.000006 Entering Dynamics: iteration = 22 time = 0.0213 pico-seconds ATOMIC_POSITIONS (alat) Si -0.127011375 -0.127011374 -0.127011374 Si 0.127011375 0.127011374 0.127011374 kinetic energy (Ekin) = 0.00012234 Ry temperature = 12.87722616 K Ekin + Etot (const) = -14.44793290 Ry Linear momentum : 0.0000000000 0.0000000000 0.0000000000 Writing output data file pwscf.save first order wave-functions extrapolation NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 0.75 secs per-process dynamical memory: 1.5 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.16E-09, avg # of iterations = 2.0 total cpu time spent up to now is 0.76 secs total energy = -14.44797265 Ry Harris-Foulkes estimate = -14.44797265 Ry estimated scf accuracy < 0.00000011 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-09, avg # of iterations = 2.0 total cpu time spent up to now is 0.76 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -4.7638 7.2774 7.2774 7.6331 ! total energy = -14.44797266 Ry Harris-Foulkes estimate = -14.44797266 Ry estimated scf accuracy < 8.1E-09 Ry convergence has been achieved in 2 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.02217872 0.02217872 0.02217872 atom 2 type 1 force = -0.02217872 -0.02217872 -0.02217872 Total force = 0.054327 Total SCF correction = 0.000017 Entering Dynamics: iteration = 23 time = 0.0223 pico-seconds ATOMIC_POSITIONS (alat) Si -0.127039238 -0.127039238 -0.127039238 Si 0.127039238 0.127039238 0.127039238 kinetic energy (Ekin) = 0.00004009 Ry temperature = 4.21929506 K Ekin + Etot (const) = -14.44793258 Ry Linear momentum : 0.0000000000 0.0000000000 0.0000000000 Writing output data file pwscf.save first order wave-functions extrapolation NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 0.78 secs per-process dynamical memory: 1.5 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.17E-10, avg # of iterations = 3.0 total cpu time spent up to now is 0.79 secs total energy = -14.44793467 Ry Harris-Foulkes estimate = -14.44793467 Ry estimated scf accuracy < 0.00000002 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-10, avg # of iterations = 2.0 total cpu time spent up to now is 0.79 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -4.7638 7.2758 7.2758 7.6364 ! total energy = -14.44793467 Ry Harris-Foulkes estimate = -14.44793467 Ry estimated scf accuracy < 1.7E-09 Ry convergence has been achieved in 2 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.02247381 0.02247381 0.02247381 atom 2 type 1 force = -0.02247381 -0.02247381 -0.02247381 Total force = 0.055049 Total SCF correction = 0.000008 Entering Dynamics: iteration = 24 time = 0.0232 pico-seconds ATOMIC_POSITIONS (alat) Si -0.127032606 -0.127032605 -0.127032605 Si 0.127032606 0.127032605 0.127032605 kinetic energy (Ekin) = 0.00000224 Ry temperature = 0.23600966 K Ekin + Etot (const) = -14.44793243 Ry Linear momentum : 0.0000000000 0.0000000000 0.0000000000 Writing output data file pwscf.save first order wave-functions extrapolation NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 0.81 secs per-process dynamical memory: 1.5 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.05E-11, avg # of iterations = 3.0 total cpu time spent up to now is 0.82 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -4.7638 7.2762 7.2762 7.6356 ! total energy = -14.44794376 Ry Harris-Foulkes estimate = -14.44794376 Ry estimated scf accuracy < 1.3E-09 Ry convergence has been achieved in 1 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.02239944 0.02239944 0.02239944 atom 2 type 1 force = -0.02239944 -0.02239944 -0.02239944 Total force = 0.054867 Total SCF correction = 0.000013 Entering Dynamics: iteration = 25 time = 0.0242 pico-seconds ATOMIC_POSITIONS (alat) Si -0.126991592 -0.126991591 -0.126991591 Si 0.126991592 0.126991591 0.126991591 kinetic energy (Ekin) = 0.00001129 Ry temperature = 1.18859681 K Ekin + Etot (const) = -14.44793247 Ry Linear momentum : 0.0000000000 0.0000000000 0.0000000000 Writing output data file pwscf.save first order wave-functions extrapolation NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 0.84 secs per-process dynamical memory: 1.5 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.15E-10, avg # of iterations = 2.0 total cpu time spent up to now is 0.84 secs total energy = -14.44799932 Ry Harris-Foulkes estimate = -14.44799932 Ry estimated scf accuracy < 0.00000005 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.76E-10, avg # of iterations = 2.0 total cpu time spent up to now is 0.84 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -4.7637 7.2786 7.2786 7.6306 ! total energy = -14.44799933 Ry Harris-Foulkes estimate = -14.44799932 Ry estimated scf accuracy < 3.7E-09 Ry convergence has been achieved in 2 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.02195528 0.02195527 0.02195527 atom 2 type 1 force = -0.02195528 -0.02195527 -0.02195527 Total force = 0.053779 Total SCF correction = 0.000011 Entering Dynamics: iteration = 26 time = 0.0252 pico-seconds ATOMIC_POSITIONS (alat) Si -0.126916877 -0.126916877 -0.126916877 Si 0.126916877 0.126916877 0.126916877 kinetic energy (Ekin) = 0.00006662 Ry temperature = 7.01217878 K Ekin + Etot (const) = -14.44793271 Ry Linear momentum : 0.0000000000 0.0000000000 0.0000000000 Writing output data file pwscf.save first order wave-functions extrapolation NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 0.87 secs per-process dynamical memory: 1.5 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.17E-09, avg # of iterations = 2.0 total cpu time spent up to now is 0.87 secs total energy = -14.44809768 Ry Harris-Foulkes estimate = -14.44809769 Ry estimated scf accuracy < 0.00000016 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-09, avg # of iterations = 2.0 total cpu time spent up to now is 0.88 secs total energy = -14.44809771 Ry Harris-Foulkes estimate = -14.44809770 Ry estimated scf accuracy < 0.00000001 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-10, avg # of iterations = 1.0 total cpu time spent up to now is 0.88 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -4.7635 7.2830 7.2830 7.6217 ! total energy = -14.44809771 Ry Harris-Foulkes estimate = -14.44809771 Ry estimated scf accuracy < 4.8E-10 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.02115401 0.02115401 0.02115401 atom 2 type 1 force = -0.02115401 -0.02115401 -0.02115401 Total force = 0.051817 Total SCF correction = 0.000005 Entering Dynamics: iteration = 27 time = 0.0261 pico-seconds ATOMIC_POSITIONS (alat) Si -0.126809693 -0.126809693 -0.126809693 Si 0.126809693 0.126809693 0.126809693 kinetic energy (Ekin) = 0.00016458 Ry temperature = 17.32335816 K Ekin + Etot (const) = -14.44793313 Ry Linear momentum : 0.0000000000 0.0000000000 0.0000000000 Writing output data file pwscf.save first order wave-functions extrapolation NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 0.90 secs per-process dynamical memory: 1.5 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.31E-09, avg # of iterations = 1.0 total cpu time spent up to now is 0.91 secs total energy = -14.44823239 Ry Harris-Foulkes estimate = -14.44823240 Ry estimated scf accuracy < 0.00000034 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-09, avg # of iterations = 2.0 total cpu time spent up to now is 0.91 secs total energy = -14.44823243 Ry Harris-Foulkes estimate = -14.44823242 Ry estimated scf accuracy < 0.00000002 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-10, avg # of iterations = 1.0 total cpu time spent up to now is 0.91 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -4.7633 7.2892 7.2892 7.6090 ! total energy = -14.44823244 Ry Harris-Foulkes estimate = -14.44823243 Ry estimated scf accuracy < 9.8E-10 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.01999863 0.01999862 0.01999862 atom 2 type 1 force = -0.01999863 -0.01999862 -0.01999862 Total force = 0.048986 Total SCF correction = 0.000007 Entering Dynamics: iteration = 28 time = 0.0271 pico-seconds ATOMIC_POSITIONS (alat) Si -0.126671812 -0.126671811 -0.126671811 Si 0.126671812 0.126671811 0.126671811 kinetic energy (Ekin) = 0.00029873 Ry temperature = 31.44399583 K Ekin + Etot (const) = -14.44793370 Ry Linear momentum : 0.0000000000 0.0000000000 0.0000000000 Writing output data file pwscf.save first order wave-functions extrapolation NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 0.94 secs per-process dynamical memory: 1.5 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.01E-09, avg # of iterations = 1.0 total cpu time spent up to now is 0.94 secs total energy = -14.44839454 Ry Harris-Foulkes estimate = -14.44839456 Ry estimated scf accuracy < 0.00000055 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.92E-09, avg # of iterations = 2.0 total cpu time spent up to now is 0.94 secs total energy = -14.44839461 Ry Harris-Foulkes estimate = -14.44839459 Ry estimated scf accuracy < 0.00000004 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-10, avg # of iterations = 1.0 total cpu time spent up to now is 0.95 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -4.7630 7.2972 7.2972 7.5926 ! total energy = -14.44839461 Ry Harris-Foulkes estimate = -14.44839461 Ry estimated scf accuracy < 1.5E-09 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.01850767 0.01850766 0.01850766 atom 2 type 1 force = -0.01850767 -0.01850766 -0.01850766 Total force = 0.045334 Total SCF correction = 0.000009 Entering Dynamics: iteration = 29 time = 0.0281 pico-seconds ATOMIC_POSITIONS (alat) Si -0.126505522 -0.126505522 -0.126505522 Si 0.126505522 0.126505522 0.126505522 kinetic energy (Ekin) = 0.00046020 Ry temperature = 48.44035590 K Ekin + Etot (const) = -14.44793441 Ry Linear momentum : 0.0000000000 0.0000000000 0.0000000000 Writing output data file pwscf.save first order wave-functions extrapolation NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 0.97 secs per-process dynamical memory: 1.5 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.01E-08, avg # of iterations = 1.0 total cpu time spent up to now is 0.97 secs total energy = -14.44857338 Ry Harris-Foulkes estimate = -14.44857339 Ry estimated scf accuracy < 0.00000080 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-08, avg # of iterations = 2.0 total cpu time spent up to now is 0.97 secs total energy = -14.44857347 Ry Harris-Foulkes estimate = -14.44857345 Ry estimated scf accuracy < 0.00000006 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.43E-10, avg # of iterations = 1.0 total cpu time spent up to now is 0.98 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -4.7627 7.3068 7.3068 7.5728 ! total energy = -14.44857348 Ry Harris-Foulkes estimate = -14.44857348 Ry estimated scf accuracy < 2.2E-09 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.01670259 0.01670259 0.01670259 atom 2 type 1 force = -0.01670259 -0.01670259 -0.01670259 Total force = 0.040913 Total SCF correction = 0.000011 Entering Dynamics: iteration = 30 time = 0.0290 pico-seconds ATOMIC_POSITIONS (alat) Si -0.126313595 -0.126313595 -0.126313595 Si 0.126313595 0.126313595 0.126313595 kinetic energy (Ekin) = 0.00063827 Ry temperature = 67.18365004 K Ekin + Etot (const) = -14.44793520 Ry Linear momentum : 0.0000000000 0.0000000000 0.0000000000 Writing output data file pwscf.save first order wave-functions extrapolation NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 1.00 secs per-process dynamical memory: 1.5 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.33E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1.01 secs total energy = -14.44875695 Ry Harris-Foulkes estimate = -14.44875697 Ry estimated scf accuracy < 0.00000106 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1.01 secs total energy = -14.44875708 Ry Harris-Foulkes estimate = -14.44875704 Ry estimated scf accuracy < 0.00000008 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.92E-10, avg # of iterations = 1.0 total cpu time spent up to now is 1.01 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -4.7623 7.3180 7.3180 7.5500 ! total energy = -14.44875708 Ry Harris-Foulkes estimate = -14.44875708 Ry estimated scf accuracy < 2.8E-09 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.01460956 0.01460956 0.01460956 atom 2 type 1 force = -0.01460956 -0.01460956 -0.01460956 Total force = 0.035786 Total SCF correction = 0.000012 Entering Dynamics: iteration = 31 time = 0.0300 pico-seconds ATOMIC_POSITIONS (alat) Si -0.126099244 -0.126099243 -0.126099243 Si 0.126099244 0.126099243 0.126099243 kinetic energy (Ekin) = 0.00082104 Ry temperature = 86.42132278 K Ekin + Etot (const) = -14.44793604 Ry Linear momentum : 0.0000000000 0.0000000000 0.0000000000 Writing output data file pwscf.save first order wave-functions extrapolation NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 1.03 secs per-process dynamical memory: 1.5 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.65E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1.04 secs total energy = -14.44893289 Ry Harris-Foulkes estimate = -14.44893291 Ry estimated scf accuracy < 0.00000132 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1.04 secs total energy = -14.44893305 Ry Harris-Foulkes estimate = -14.44893300 Ry estimated scf accuracy < 0.00000010 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1.04 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -4.7620 7.3305 7.3305 7.5246 ! total energy = -14.44893306 Ry Harris-Foulkes estimate = -14.44893305 Ry estimated scf accuracy < 3.4E-09 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.01225937 0.01225937 0.01225937 atom 2 type 1 force = -0.01225937 -0.01225937 -0.01225937 Total force = 0.030029 Total SCF correction = 0.000013 Entering Dynamics: iteration = 32 time = 0.0310 pico-seconds ATOMIC_POSITIONS (alat) Si -0.125866074 -0.125866074 -0.125866074 Si 0.125866074 0.125866074 0.125866074 kinetic energy (Ekin) = 0.00099619 Ry temperature = 104.85752099 K Ekin + Etot (const) = -14.44793686 Ry Linear momentum : 0.0000000000 0.0000000000 0.0000000000 Writing output data file pwscf.save first order wave-functions extrapolation NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 1.06 secs per-process dynamical memory: 1.5 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.93E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1.07 secs total energy = -14.44908926 Ry Harris-Foulkes estimate = -14.44908927 Ry estimated scf accuracy < 0.00000155 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1.07 secs total energy = -14.44908944 Ry Harris-Foulkes estimate = -14.44908939 Ry estimated scf accuracy < 0.00000012 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1.07 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -4.7617 7.3441 7.3441 7.4970 ! total energy = -14.44908945 Ry Harris-Foulkes estimate = -14.44908944 Ry estimated scf accuracy < 3.9E-09 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00968783 0.00968783 0.00968783 atom 2 type 1 force = -0.00968783 -0.00968783 -0.00968783 Total force = 0.023730 Total SCF correction = 0.000014 Entering Dynamics: iteration = 33 time = 0.0319 pico-seconds ATOMIC_POSITIONS (alat) Si -0.125618035 -0.125618035 -0.125618035 Si 0.125618035 0.125618035 0.125618035 kinetic energy (Ekin) = 0.00115182 Ry temperature = 121.23826074 K Ekin + Etot (const) = -14.44793763 Ry Linear momentum : 0.0000000000 0.0000000000 0.0000000000 Writing output data file pwscf.save first order wave-functions extrapolation NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 1.09 secs per-process dynamical memory: 1.5 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.17E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1.10 secs total energy = -14.44921527 Ry Harris-Foulkes estimate = -14.44921528 Ry estimated scf accuracy < 0.00000175 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1.10 secs total energy = -14.44921548 Ry Harris-Foulkes estimate = -14.44921541 Ry estimated scf accuracy < 0.00000013 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1.10 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -4.7615 7.3586 7.3586 7.4677 ! total energy = -14.44921548 Ry Harris-Foulkes estimate = -14.44921548 Ry estimated scf accuracy < 4.3E-09 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00693466 0.00693466 0.00693466 atom 2 type 1 force = -0.00693466 -0.00693466 -0.00693466 Total force = 0.016986 Total SCF correction = 0.000015 Entering Dynamics: iteration = 34 time = 0.0329 pico-seconds ATOMIC_POSITIONS (alat) Si -0.125359351 -0.125359351 -0.125359351 Si 0.125359351 0.125359351 0.125359351 kinetic energy (Ekin) = 0.00127720 Ry temperature = 134.43565543 K Ekin + Etot (const) = -14.44793828 Ry Linear momentum : 0.0000000000 0.0000000000 0.0000000000 Writing output data file pwscf.save first order wave-functions extrapolation NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 1.13 secs per-process dynamical memory: 1.5 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.36E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1.13 secs total energy = -14.44930212 Ry Harris-Foulkes estimate = -14.44930212 Ry estimated scf accuracy < 0.00000190 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1.14 secs total energy = -14.44930234 Ry Harris-Foulkes estimate = -14.44930227 Ry estimated scf accuracy < 0.00000015 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1.14 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -4.7613 7.3738 7.3738 7.4372 ! total energy = -14.44930235 Ry Harris-Foulkes estimate = -14.44930234 Ry estimated scf accuracy < 4.5E-09 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00404371 0.00404371 0.00404371 atom 2 type 1 force = -0.00404371 -0.00404371 -0.00404371 Total force = 0.009905 Total SCF correction = 0.000015 Entering Dynamics: iteration = 35 time = 0.0339 pico-seconds ATOMIC_POSITIONS (alat) Si -0.125094460 -0.125094460 -0.125094460 Si 0.125094460 0.125094460 0.125094460 kinetic energy (Ekin) = 0.00136356 Ry temperature = 143.52569389 K Ekin + Etot (const) = -14.44793879 Ry Linear momentum : 0.0000000000 0.0000000000 0.0000000000 Writing output data file pwscf.save first order wave-functions extrapolation NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 1.16 secs per-process dynamical memory: 1.5 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.47E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1.16 secs total energy = -14.44934356 Ry Harris-Foulkes estimate = -14.44934355 Ry estimated scf accuracy < 0.00000198 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1.17 secs total energy = -14.44934379 Ry Harris-Foulkes estimate = -14.44934371 Ry estimated scf accuracy < 0.00000015 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1.17 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -4.7612 7.3894 7.3894 7.4059 ! total energy = -14.44934379 Ry Harris-Foulkes estimate = -14.44934379 Ry estimated scf accuracy < 4.7E-09 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = 0.00106234 0.00106234 0.00106234 atom 2 type 1 force = -0.00106234 -0.00106234 -0.00106234 Total force = 0.002602 Total SCF correction = 0.000016 Entering Dynamics: iteration = 36 time = 0.0348 pico-seconds ATOMIC_POSITIONS (alat) Si -0.124827939 -0.124827939 -0.124827939 Si 0.124827939 0.124827939 0.124827939 kinetic energy (Ekin) = 0.00140469 Ry temperature = 147.85478659 K Ekin + Etot (const) = -14.44793910 Ry Linear momentum : 0.0000000000 0.0000000000 0.0000000000 Writing output data file pwscf.save first order wave-functions extrapolation NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 1.19 secs per-process dynamical memory: 1.5 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.50E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1.20 secs total energy = -14.44933640 Ry Harris-Foulkes estimate = -14.44933638 Ry estimated scf accuracy < 0.00000200 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1.20 secs total energy = -14.44933662 Ry Harris-Foulkes estimate = -14.44933655 Ry estimated scf accuracy < 0.00000015 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1.20 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -4.7612 7.3746 7.4050 7.4050 ! total energy = -14.44933663 Ry Harris-Foulkes estimate = -14.44933663 Ry estimated scf accuracy < 4.6E-09 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00195938 -0.00195932 -0.00195932 atom 2 type 1 force = 0.00195938 0.00195932 0.00195932 Total force = 0.004799 Total SCF correction = 0.000016 Entering Dynamics: iteration = 37 time = 0.0358 pico-seconds ATOMIC_POSITIONS (alat) Si -0.124564425 -0.124564425 -0.124564425 Si 0.124564425 0.124564425 0.124564425 kinetic energy (Ekin) = 0.00139742 Ry temperature = 147.08961870 K Ekin + Etot (const) = -14.44793921 Ry Linear momentum : 0.0000000000 0.0000000000 0.0000000000 Writing output data file pwscf.save first order wave-functions extrapolation NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 1.23 secs per-process dynamical memory: 1.5 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.43E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1.23 secs total energy = -14.44928079 Ry Harris-Foulkes estimate = -14.44928076 Ry estimated scf accuracy < 0.00000194 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1.24 secs total energy = -14.44928101 Ry Harris-Foulkes estimate = -14.44928094 Ry estimated scf accuracy < 0.00000015 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1.24 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -4.7613 7.3436 7.4206 7.4206 ! total energy = -14.44928101 Ry Harris-Foulkes estimate = -14.44928101 Ry estimated scf accuracy < 4.3E-09 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00496872 -0.00496872 -0.00496872 atom 2 type 1 force = 0.00496872 0.00496872 0.00496872 Total force = 0.012171 Total SCF correction = 0.000015 Entering Dynamics: iteration = 38 time = 0.0368 pico-seconds ATOMIC_POSITIONS (alat) Si -0.124308538 -0.124308538 -0.124308538 Si 0.124308538 0.124308538 0.124308538 kinetic energy (Ekin) = 0.00134191 Ry temperature = 141.24666237 K Ekin + Etot (const) = -14.44793911 Ry Linear momentum : 0.0000000000 0.0000000000 0.0000000000 Writing output data file pwscf.save first order wave-functions extrapolation NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 1.26 secs per-process dynamical memory: 1.5 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.27E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1.26 secs total energy = -14.44918028 Ry Harris-Foulkes estimate = -14.44918024 Ry estimated scf accuracy < 0.00000182 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1.27 secs total energy = -14.44918048 Ry Harris-Foulkes estimate = -14.44918041 Ry estimated scf accuracy < 0.00000014 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1.27 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -4.7615 7.3136 7.4357 7.4357 ! total energy = -14.44918048 Ry Harris-Foulkes estimate = -14.44918048 Ry estimated scf accuracy < 3.9E-09 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.00791213 -0.00791213 -0.00791213 atom 2 type 1 force = 0.00791213 0.00791213 0.00791213 Total force = 0.019381 Total SCF correction = 0.000015 Entering Dynamics: iteration = 39 time = 0.0377 pico-seconds ATOMIC_POSITIONS (alat) Si -0.124064796 -0.124064796 -0.124064796 Si 0.124064796 0.124064796 0.124064796 kinetic energy (Ekin) = 0.00124169 Ry temperature = 130.69801253 K Ekin + Etot (const) = -14.44793879 Ry Linear momentum : 0.0000000000 0.0000000000 0.0000000000 Writing output data file pwscf.save first order wave-functions extrapolation NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 1.29 secs per-process dynamical memory: 1.5 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.05E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1.30 secs total energy = -14.44904160 Ry Harris-Foulkes estimate = -14.44904156 Ry estimated scf accuracy < 0.00000165 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1.30 secs total energy = -14.44904178 Ry Harris-Foulkes estimate = -14.44904172 Ry estimated scf accuracy < 0.00000013 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1.30 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -4.7618 7.2851 7.4501 7.4501 ! total energy = -14.44904179 Ry Harris-Foulkes estimate = -14.44904178 Ry estimated scf accuracy < 3.4E-09 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.01073547 -0.01073547 -0.01073547 atom 2 type 1 force = 0.01073547 0.01073547 0.01073547 Total force = 0.026296 Total SCF correction = 0.000014 Entering Dynamics: iteration = 40 time = 0.0387 pico-seconds ATOMIC_POSITIONS (alat) Si -0.123837532 -0.123837532 -0.123837532 Si 0.123837532 0.123837532 0.123837532 kinetic energy (Ekin) = 0.00110350 Ry temperature = 116.15198545 K Ekin + Etot (const) = -14.44793829 Ry Linear momentum : 0.0000000000 0.0000000000 0.0000000000 Writing output data file pwscf.save first order wave-functions extrapolation NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 1.32 secs per-process dynamical memory: 1.5 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.77E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1.33 secs total energy = -14.44887432 Ry Harris-Foulkes estimate = -14.44887427 Ry estimated scf accuracy < 0.00000143 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1.33 secs total energy = -14.44887447 Ry Harris-Foulkes estimate = -14.44887441 Ry estimated scf accuracy < 0.00000011 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1.33 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -4.7621 7.2585 7.4636 7.4636 ! total energy = -14.44887447 Ry Harris-Foulkes estimate = -14.44887447 Ry estimated scf accuracy < 2.9E-09 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.01338540 -0.01338540 -0.01338540 atom 2 type 1 force = 0.01338540 0.01338540 0.01338540 Total force = 0.032787 Total SCF correction = 0.000013 Entering Dynamics: iteration = 41 time = 0.0397 pico-seconds ATOMIC_POSITIONS (alat) Si -0.123630814 -0.123630813 -0.123630813 Si 0.123630814 0.123630813 0.123630813 kinetic energy (Ekin) = 0.00093683 Ry temperature = 98.60909639 K Ekin + Etot (const) = -14.44793764 Ry Linear momentum : 0.0000000000 0.0000000000 0.0000000000 Writing output data file pwscf.save first order wave-functions extrapolation NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 1.35 secs per-process dynamical memory: 1.5 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.46E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1.36 secs total energy = -14.44869011 Ry Harris-Foulkes estimate = -14.44869007 Ry estimated scf accuracy < 0.00000118 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1.36 secs total energy = -14.44869023 Ry Harris-Foulkes estimate = -14.44869019 Ry estimated scf accuracy < 0.00000009 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1.36 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -4.7625 7.2344 7.4759 7.4759 ! total energy = -14.44869023 Ry Harris-Foulkes estimate = -14.44869023 Ry estimated scf accuracy < 2.3E-09 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.01581055 -0.01581055 -0.01581055 atom 2 type 1 force = 0.01581055 0.01581055 0.01581055 Total force = 0.038728 Total SCF correction = 0.000012 Entering Dynamics: iteration = 42 time = 0.0406 pico-seconds ATOMIC_POSITIONS (alat) Si -0.123448364 -0.123448363 -0.123448363 Si 0.123448364 0.123448363 0.123448363 kinetic energy (Ekin) = 0.00075334 Ry temperature = 79.29533373 K Ekin + Etot (const) = -14.44793689 Ry Linear momentum : 0.0000000000 0.0000000000 0.0000000000 Writing output data file pwscf.save first order wave-functions extrapolation NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 1.39 secs per-process dynamical memory: 1.5 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.11E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1.39 secs total energy = -14.44850201 Ry Harris-Foulkes estimate = -14.44850197 Ry estimated scf accuracy < 0.00000091 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1.39 secs total energy = -14.44850210 Ry Harris-Foulkes estimate = -14.44850207 Ry estimated scf accuracy < 0.00000007 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.11E-10, avg # of iterations = 1.0 total cpu time spent up to now is 1.40 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -4.7628 7.2132 7.4867 7.4867 ! total energy = -14.44850211 Ry Harris-Foulkes estimate = -14.44850211 Ry estimated scf accuracy < 1.7E-09 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.01796274 -0.01796274 -0.01796274 atom 2 type 1 force = 0.01796274 0.01796274 0.01796274 Total force = 0.044000 Total SCF correction = 0.000010 Entering Dynamics: iteration = 43 time = 0.0416 pico-seconds ATOMIC_POSITIONS (alat) Si -0.123293485 -0.123293485 -0.123293485 Si 0.123293485 0.123293485 0.123293485 kinetic energy (Ekin) = 0.00056601 Ry temperature = 59.57692187 K Ekin + Etot (const) = -14.44793610 Ry Linear momentum : 0.0000000000 0.0000000000 0.0000000000 Writing output data file pwscf.save first order wave-functions extrapolation NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 1.42 secs per-process dynamical memory: 1.5 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.93E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1.42 secs total energy = -14.44832347 Ry Harris-Foulkes estimate = -14.44832344 Ry estimated scf accuracy < 0.00000066 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1.43 secs total energy = -14.44832354 Ry Harris-Foulkes estimate = -14.44832351 Ry estimated scf accuracy < 0.00000005 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.57E-10, avg # of iterations = 1.0 total cpu time spent up to now is 1.43 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -4.7632 7.1951 7.4959 7.4959 ! total energy = -14.44832354 Ry Harris-Foulkes estimate = -14.44832354 Ry estimated scf accuracy < 1.2E-09 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.01979850 -0.01979850 -0.01979850 atom 2 type 1 force = 0.01979850 0.01979850 0.01979850 Total force = 0.048496 Total SCF correction = 0.000009 Entering Dynamics: iteration = 44 time = 0.0426 pico-seconds ATOMIC_POSITIONS (alat) Si -0.123168997 -0.123168997 -0.123168997 Si 0.123168997 0.123168997 0.123168997 kinetic energy (Ekin) = 0.00038821 Ry temperature = 40.86227109 K Ekin + Etot (const) = -14.44793533 Ry Linear momentum : 0.0000000000 0.0000000000 0.0000000000 Writing output data file pwscf.save first order wave-functions extrapolation NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 1.45 secs per-process dynamical memory: 1.5 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.08E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1.45 secs total energy = -14.44816734 Ry Harris-Foulkes estimate = -14.44816732 Ry estimated scf accuracy < 0.00000042 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1.46 secs total energy = -14.44816739 Ry Harris-Foulkes estimate = -14.44816737 Ry estimated scf accuracy < 0.00000003 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-10, avg # of iterations = 1.0 total cpu time spent up to now is 1.46 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -4.7635 7.1806 7.5033 7.5033 ! total energy = -14.44816739 Ry Harris-Foulkes estimate = -14.44816739 Ry estimated scf accuracy < 7.3E-10 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.02127990 -0.02127991 -0.02127991 atom 2 type 1 force = 0.02127990 0.02127991 0.02127991 Total force = 0.052125 Total SCF correction = 0.000007 Entering Dynamics: iteration = 45 time = 0.0435 pico-seconds ATOMIC_POSITIONS (alat) Si -0.123077172 -0.123077171 -0.123077171 Si 0.123077172 0.123077171 0.123077171 kinetic energy (Ekin) = 0.00023275 Ry temperature = 24.49860707 K Ekin + Etot (const) = -14.44793464 Ry Linear momentum : 0.0000000000 0.0000000000 0.0000000000 Writing output data file pwscf.save first order wave-functions extrapolation NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 1.48 secs per-process dynamical memory: 1.5 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.57E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1.49 secs total energy = -14.44804495 Ry Harris-Foulkes estimate = -14.44804494 Ry estimated scf accuracy < 0.00000023 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1.49 secs total energy = -14.44804498 Ry Harris-Foulkes estimate = -14.44804497 Ry estimated scf accuracy < 0.00000002 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-10, avg # of iterations = 1.0 total cpu time spent up to now is 1.49 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -4.7637 7.1700 7.5088 7.5088 ! total energy = -14.44804498 Ry Harris-Foulkes estimate = -14.44804498 Ry estimated scf accuracy < 4.0E-10 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.02237575 -0.02237575 -0.02237575 atom 2 type 1 force = 0.02237575 0.02237575 0.02237575 Total force = 0.054809 Total SCF correction = 0.000005 Entering Dynamics: iteration = 46 time = 0.0445 pico-seconds ATOMIC_POSITIONS (alat) Si -0.123019692 -0.123019692 -0.123019692 Si 0.123019692 0.123019692 0.123019692 kinetic energy (Ekin) = 0.00011088 Ry temperature = 11.67134396 K Ekin + Etot (const) = -14.44793409 Ry Linear momentum : 0.0000000000 0.0000000000 0.0000000000 Writing output data file pwscf.save first order wave-functions extrapolation NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 1.52 secs per-process dynamical memory: 1.5 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.75E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1.52 secs total energy = -14.44796521 Ry Harris-Foulkes estimate = -14.44796520 Ry estimated scf accuracy < 0.00000009 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1.53 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -4.7639 7.1633 7.5122 7.5122 ! total energy = -14.44796522 Ry Harris-Foulkes estimate = -14.44796521 Ry estimated scf accuracy < 7.3E-09 Ry convergence has been achieved in 2 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.02306821 -0.02306821 -0.02306821 atom 2 type 1 force = 0.02306821 0.02306821 0.02306821 Total force = 0.056505 Total SCF correction = 0.000014 Entering Dynamics: iteration = 47 time = 0.0455 pico-seconds ATOMIC_POSITIONS (alat) Si -0.122997621 -0.122997620 -0.122997620 Si 0.122997621 0.122997620 0.122997620 kinetic energy (Ekin) = 0.00003148 Ry temperature = 3.31332551 K Ekin + Etot (const) = -14.44793374 Ry Linear momentum : 0.0000000000 0.0000000000 0.0000000000 Writing output data file pwscf.save first order wave-functions extrapolation NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 1.55 secs per-process dynamical memory: 1.5 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.48E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1.56 secs total energy = -14.44793395 Ry Harris-Foulkes estimate = -14.44793395 Ry estimated scf accuracy < 0.00000001 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1.56 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -4.7639 7.1607 7.5135 7.5135 ! total energy = -14.44793395 Ry Harris-Foulkes estimate = -14.44793395 Ry estimated scf accuracy < 1.1E-09 Ry convergence has been achieved in 2 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.02332895 -0.02332895 -0.02332895 atom 2 type 1 force = 0.02332895 0.02332895 0.02332895 Total force = 0.057144 Total SCF correction = 0.000006 Entering Dynamics: iteration = 48 time = 0.0464 pico-seconds ATOMIC_POSITIONS (alat) Si -0.123011358 -0.123011358 -0.123011358 Si 0.123011358 0.123011358 0.123011358 kinetic energy (Ekin) = 0.00000035 Ry temperature = 0.03636478 K Ekin + Etot (const) = -14.44793360 Ry Linear momentum : 0.0000000000 0.0000000000 0.0000000000 Writing output data file pwscf.save first order wave-functions extrapolation NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 1.58 secs per-process dynamical memory: 1.5 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.58E-10, avg # of iterations = 3.0 total cpu time spent up to now is 1.59 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -4.7639 7.1622 7.5128 7.5128 ! total energy = -14.44795345 Ry Harris-Foulkes estimate = -14.44795345 Ry estimated scf accuracy < 5.2E-09 Ry convergence has been achieved in 1 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.02316049 -0.02316050 -0.02316050 atom 2 type 1 force = 0.02316049 0.02316050 0.02316050 Total force = 0.056731 Total SCF correction = 0.000024 Entering Dynamics: iteration = 49 time = 0.0474 pico-seconds ATOMIC_POSITIONS (alat) Si -0.123060645 -0.123060645 -0.123060645 Si 0.123060645 0.123060645 0.123060645 kinetic energy (Ekin) = 0.00001976 Ry temperature = 2.07966542 K Ekin + Etot (const) = -14.44793369 Ry Linear momentum : 0.0000000000 0.0000000000 0.0000000000 Writing output data file pwscf.save first order wave-functions extrapolation NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 1.61 secs per-process dynamical memory: 1.5 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.65E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1.62 secs total energy = -14.44802228 Ry Harris-Foulkes estimate = -14.44802228 Ry estimated scf accuracy < 0.00000006 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1.62 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -4.7638 7.1681 7.5097 7.5097 ! total energy = -14.44802229 Ry Harris-Foulkes estimate = -14.44802229 Ry estimated scf accuracy < 5.6E-09 Ry convergence has been achieved in 2 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.02256688 -0.02256689 -0.02256689 atom 2 type 1 force = 0.02256688 0.02256689 0.02256689 Total force = 0.055277 Total SCF correction = 0.000014 Entering Dynamics: iteration = 50 time = 0.0484 pico-seconds ATOMIC_POSITIONS (alat) Si -0.123144571 -0.123144571 -0.123144571 Si 0.123144571 0.123144571 0.123144571 kinetic energy (Ekin) = 0.00008827 Ry temperature = 9.29115375 K Ekin + Etot (const) = -14.44793402 Ry Linear momentum : 0.0000000000 0.0000000000 0.0000000000 first order wave-functions extrapolation NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 1.62 secs per-process dynamical memory: 1.5 Mb Self-consistent Calculation iteration # 1 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.63E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1.63 secs total energy = -14.44813540 Ry Harris-Foulkes estimate = -14.44813540 Ry estimated scf accuracy < 0.00000020 Ry iteration # 2 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1.63 secs total energy = -14.44813543 Ry Harris-Foulkes estimate = -14.44813542 Ry estimated scf accuracy < 0.00000002 Ry iteration # 3 ecut= 8.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-10, avg # of iterations = 1.0 total cpu time spent up to now is 1.63 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): -4.7635 7.1779 7.5048 7.5048 ! total energy = -14.44813543 Ry Harris-Foulkes estimate = -14.44813543 Ry estimated scf accuracy < 4.9E-10 Ry convergence has been achieved in 3 iterations Forces acting on atoms (Ry/au): atom 1 type 1 force = -0.02156661 -0.02156661 -0.02156661 atom 2 type 1 force = 0.02156661 0.02156661 0.02156661 Total force = 0.052827 Total SCF correction = 0.000005 The maximum number of steps has been reached. End of molecular dynamics calculation diffusion coefficients : atom 1 D = 0.00000000 cm^2/s atom 2 D = 0.00000000 cm^2/s < D > = 0.00000000 cm^2/s Writing output data file pwscf.save PWSCF : 1.65s CPU time, 1.83s wall time init_run : 0.02s CPU electrons : 0.45s CPU ( 51 calls, 0.009 s avg) update_pot : 0.10s CPU ( 50 calls, 0.002 s avg) forces : 0.03s CPU ( 51 calls, 0.001 s avg) Called by init_run: wfcinit : 0.00s CPU potinit : 0.00s CPU Called by electrons: c_bands : 0.22s CPU ( 195 calls, 0.001 s avg) sum_band : 0.06s CPU ( 195 calls, 0.000 s avg) v_of_rho : 0.10s CPU ( 196 calls, 0.001 s avg) mix_rho : 0.01s CPU ( 195 calls, 0.000 s avg) Called by c_bands: init_us_2 : 0.01s CPU ( 391 calls, 0.000 s avg) cegterg : 0.22s CPU ( 195 calls, 0.001 s avg) Called by *egterg: h_psi : 0.18s CPU ( 491 calls, 0.000 s avg) g_psi : 0.01s CPU ( 295 calls, 0.000 s avg) cdiaghg : 0.01s CPU ( 390 calls, 0.000 s avg) Called by h_psi: add_vuspsi : 0.00s CPU ( 491 calls, 0.000 s avg) General routines calbec : 0.00s CPU ( 591 calls, 0.000 s avg) cft3 : 0.08s CPU ( 790 calls, 0.000 s avg) cft3s : 0.18s CPU ( 4226 calls, 0.000 s avg) davcio : 0.00s CPU ( 343 calls, 0.000 s avg)