mirror of https://gitlab.com/QEF/q-e.git
4361 lines
153 KiB
Plaintext
4361 lines
153 KiB
Plaintext
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Program PWSCF v.4.1a starts ...
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Today is 11Jul2009 at 9:32:54
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For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
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Current dimensions of program pwscf are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 3
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Waiting for input...
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bravais-lattice index = 2
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lattice parameter (a_0) = 10.1800 a.u.
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unit-cell volume = 263.7445 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 1
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number of electrons = 8.00
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number of Kohn-Sham states= 4
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kinetic-energy cutoff = 8.0000 Ry
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charge density cutoff = 32.0000 Ry
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convergence threshold = 1.0E-08
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mixing beta = 0.7000
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number of iterations used = 8 plain mixing
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Exchange-correlation = SLA PZ NOGX NOGC (1100)
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nstep = 50
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celldm(1)= 10.180000 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of a_0)
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a(1) = ( -0.500000 0.000000 0.500000 )
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a(2) = ( 0.000000 0.500000 0.500000 )
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a(3) = ( -0.500000 0.500000 0.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/a_0)
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b(1) = ( -1.000000 -1.000000 1.000000 )
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b(2) = ( 1.000000 1.000000 1.000000 )
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b(3) = ( -1.000000 1.000000 -1.000000 )
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PseudoPot. # 1 for Si read from file Si.pz-vbc.UPF
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Pseudo is Norm-conserving, Zval = 4.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 431 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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atomic species valence mass pseudopotential
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Si 4.00 28.08600 Si( 1.00)
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No symmetry!
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Cartesian axes
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site n. atom positions (a_0 units)
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1 Si tau( 1) = ( -0.1230000 -0.1230000 -0.1230000 )
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2 Si tau( 2) = ( 0.1230000 0.1230000 0.1230000 )
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number of k points= 1
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cart. coord. in units 2pi/a_0
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
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G cutoff = 84.0013 ( 869 G-vectors) FFT grid: ( 15, 15, 15)
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 0.01 Mb ( 113, 4)
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NL pseudopotentials 0.01 Mb ( 113, 8)
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Each V/rho on FFT grid 0.05 Mb ( 3375)
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Each G-vector array 0.01 Mb ( 869)
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G-vector shells 0.00 Mb ( 31)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 0.03 Mb ( 113, 16)
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Each subspace H/S matrix 0.00 Mb ( 16, 16)
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Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)
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Arrays for rho mixing 0.41 Mb ( 3375, 8)
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Initial potential from superposition of free atoms
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starting charge 7.99901, renormalised to 8.00000
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Starting wfc are 8 atomic wfcs
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total cpu time spent up to now is 0.03 secs
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per-process dynamical memory: 1.1 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 8.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 2.0
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total cpu time spent up to now is 0.04 secs
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total energy = -14.43221844 Ry
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Harris-Foulkes estimate = -14.55439923 Ry
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estimated scf accuracy < 0.32475485 Ry
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iteration # 2 ecut= 8.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 4.06E-03, avg # of iterations = 1.0
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total cpu time spent up to now is 0.04 secs
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total energy = -14.44690675 Ry
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Harris-Foulkes estimate = -14.44918383 Ry
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estimated scf accuracy < 0.01103534 Ry
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iteration # 3 ecut= 8.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.38E-04, avg # of iterations = 1.0
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total cpu time spent up to now is 0.04 secs
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total energy = -14.44790295 Ry
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Harris-Foulkes estimate = -14.44786774 Ry
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estimated scf accuracy < 0.00018520 Ry
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iteration # 4 ecut= 8.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 2.32E-06, avg # of iterations = 2.0
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total cpu time spent up to now is 0.05 secs
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total energy = -14.44793712 Ry
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Harris-Foulkes estimate = -14.44793646 Ry
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estimated scf accuracy < 0.00000454 Ry
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iteration # 5 ecut= 8.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 5.68E-08, avg # of iterations = 1.0
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total cpu time spent up to now is 0.05 secs
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total energy = -14.44793733 Ry
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Harris-Foulkes estimate = -14.44793732 Ry
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estimated scf accuracy < 0.00000006 Ry
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iteration # 6 ecut= 8.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 7.59E-10, avg # of iterations = 2.0
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52 2.000000 -2.000000 -2.000000 0.337334E-02 0.135243E-17
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53 2.000000 2.000000 -2.000000 0.337334E-02 0.544651E-18
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54 -2.000000 -2.000000 -2.000000 0.341651E-02 0.272897E-17
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55 2.000000 -2.000000 2.000000 0.337334E-02 -0.227981E-17
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56 -2.000000 2.000000 -2.000000 0.337334E-02 0.267519E-17
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57 2.000000 2.000000 2.000000 0.341651E-02 -0.223218E-17
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58 -2.000000 -2.000000 2.000000 0.337334E-02 -0.856575E-19
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59 -2.000000 2.000000 2.000000 0.337334E-02 -0.603484E-20
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total cpu time spent up to now is 0.05 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
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-4.7638 7.1611 7.5135 7.5135
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! total energy = -14.44793734 Ry
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Harris-Foulkes estimate = -14.44793734 Ry
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estimated scf accuracy < 5.0E-09 Ry
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convergence has been achieved in 6 iterations
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Forces acting on atoms (Ry/au):
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atom 1 type 1 force = -0.02329868 -0.02329868 -0.02329868
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atom 2 type 1 force = 0.02329868 0.02329868 0.02329868
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Total force = 0.057070 Total SCF correction = 0.000008
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Molecular Dynamics Calculation
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mass Si = 28.09
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Time step = 20.00 a.u., 0.9676 femto-seconds
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Entering Dynamics: iteration = 1
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time = 0.0010 pico-seconds
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ATOMIC_POSITIONS (alat)
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Si -0.123035762 -0.123035762 -0.123035762
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Si 0.123035762 0.123035762 0.123035762
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kinetic energy (Ekin) = 0.00000000 Ry
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temperature = 0.00000000 K
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Ekin + Etot (const) = -14.44793734 Ry
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Linear momentum : 0.0000000000 0.0000000000 0.0000000000
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Writing output data file pwscf.save
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NEW-OLD atomic charge density approx. for the potential
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total cpu time spent up to now is 0.08 secs
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per-process dynamical memory: 1.5 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 8.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-06, avg # of iterations = 1.0
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Threshold (ethr) on eigenvalues was too large:
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Diagonalizing with lowered threshold
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Davidson diagonalization with overlap
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ethr = 5.76E-10, avg # of iterations = 2.0
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total cpu time spent up to now is 0.08 secs
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total energy = -14.44798775 Ry
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Harris-Foulkes estimate = -14.44798775 Ry
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estimated scf accuracy < 0.00000003 Ry
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iteration # 2 ecut= 8.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 4.34E-10, avg # of iterations = 2.0
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52 2.000000 -2.000000 -2.000000 0.337357E-02 0.101078E-17
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53 2.000000 2.000000 -2.000000 0.337357E-02 0.881394E-18
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54 -2.000000 -2.000000 -2.000000 0.341599E-02 0.309478E-17
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55 2.000000 -2.000000 2.000000 0.337357E-02 -0.120262E-17
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56 -2.000000 2.000000 -2.000000 0.337357E-02 0.166788E-17
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57 2.000000 2.000000 2.000000 0.341599E-02 -0.254996E-17
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58 -2.000000 -2.000000 2.000000 0.337357E-02 -0.454525E-18
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59 -2.000000 2.000000 2.000000 0.337357E-02 0.815078E-19
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total cpu time spent up to now is 0.08 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
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-4.7638 7.1652 7.5112 7.5112
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! total energy = -14.44798776 Ry
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Harris-Foulkes estimate = -14.44798776 Ry
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estimated scf accuracy < 2.9E-09 Ry
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convergence has been achieved in 2 iterations
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Forces acting on atoms (Ry/au):
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atom 1 type 1 force = -0.02286616 -0.02286616 -0.02286616
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atom 2 type 1 force = 0.02286616 0.02286616 0.02286616
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Total force = 0.056010 Total SCF correction = 0.000009
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Entering Dynamics: iteration = 2
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time = 0.0019 pico-seconds
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ATOMIC_POSITIONS (alat)
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Si -0.123106623 -0.123106623 -0.123106623
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Si 0.123106623 0.123106623 0.123106623
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kinetic energy (Ekin) = 0.00005655 Ry
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temperature = 5.95210786 K
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Ekin + Etot (const) = -14.44793121 Ry
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Linear momentum : 0.0000000000 0.0000000000 0.0000000000
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Writing output data file pwscf.save
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first order wave-functions extrapolation
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NEW-OLD atomic charge density approx. for the potential
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total cpu time spent up to now is 0.11 secs
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per-process dynamical memory: 1.5 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 8.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-06, avg # of iterations = 1.0
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Threshold (ethr) on eigenvalues was too large:
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Diagonalizing with lowered threshold
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Davidson diagonalization with overlap
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ethr = 1.94E-09, avg # of iterations = 2.0
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total cpu time spent up to now is 0.11 secs
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total energy = -14.44808489 Ry
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Harris-Foulkes estimate = -14.44808489 Ry
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estimated scf accuracy < 0.00000014 Ry
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iteration # 2 ecut= 8.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.77E-09, avg # of iterations = 2.0
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total cpu time spent up to now is 0.11 secs
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total energy = -14.44808491 Ry
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Harris-Foulkes estimate = -14.44808490 Ry
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estimated scf accuracy < 0.00000001 Ry
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iteration # 3 ecut= 8.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.42E-10, avg # of iterations = 1.0
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52 2.000000 -2.000000 -2.000000 0.337393E-02 0.130534E-17
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53 2.000000 2.000000 -2.000000 0.337393E-02 -0.103891E-17
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54 -2.000000 -2.000000 -2.000000 0.341491E-02 0.337396E-17
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55 2.000000 -2.000000 2.000000 0.337393E-02 0.245535E-18
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56 -2.000000 2.000000 -2.000000 0.337393E-02 0.296059E-18
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57 2.000000 2.000000 2.000000 0.341491E-02 -0.288803E-17
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58 -2.000000 -2.000000 2.000000 0.337393E-02 0.152675E-17
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59 -2.000000 2.000000 2.000000 0.337393E-02 -0.124011E-18
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total cpu time spent up to now is 0.12 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
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-4.7636 7.1734 7.5070 7.5070
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! total energy = -14.44808491 Ry
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Harris-Foulkes estimate = -14.44808491 Ry
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estimated scf accuracy < 3.6E-10 Ry
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convergence has been achieved in 3 iterations
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Forces acting on atoms (Ry/au):
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atom 1 type 1 force = -0.02202010 -0.02202010 -0.02202010
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atom 2 type 1 force = 0.02202010 0.02202010 0.02202010
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Total force = 0.053938 Total SCF correction = 0.000004
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Entering Dynamics: iteration = 3
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time = 0.0029 pico-seconds
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ATOMIC_POSITIONS (alat)
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Si -0.123211283 -0.123211283 -0.123211283
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Si 0.123211283 0.123211283 0.123211283
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kinetic energy (Ekin) = 0.00015324 Ry
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temperature = 16.12975866 K
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Ekin + Etot (const) = -14.44793167 Ry
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Linear momentum : 0.0000000000 0.0000000000 0.0000000000
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Writing output data file pwscf.save
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first order wave-functions extrapolation
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NEW-OLD atomic charge density approx. for the potential
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total cpu time spent up to now is 0.14 secs
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per-process dynamical memory: 1.5 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 8.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-06, avg # of iterations = 1.0
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Threshold (ethr) on eigenvalues was too large:
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Diagonalizing with lowered threshold
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Davidson diagonalization with overlap
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ethr = 4.02E-09, avg # of iterations = 2.0
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total cpu time spent up to now is 0.14 secs
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total energy = -14.44822165 Ry
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Harris-Foulkes estimate = -14.44822165 Ry
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estimated scf accuracy < 0.00000031 Ry
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iteration # 2 ecut= 8.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 3.84E-09, avg # of iterations = 2.0
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total cpu time spent up to now is 0.15 secs
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total energy = -14.44822169 Ry
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Harris-Foulkes estimate = -14.44822168 Ry
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estimated scf accuracy < 0.00000002 Ry
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iteration # 3 ecut= 8.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 3.08E-10, avg # of iterations = 1.0
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52 2.000000 -2.000000 -2.000000 0.337448E-02 0.197304E-17
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53 2.000000 2.000000 -2.000000 0.337448E-02 -0.122537E-17
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54 -2.000000 -2.000000 -2.000000 0.341329E-02 0.229668E-17
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55 2.000000 -2.000000 2.000000 0.337448E-02 -0.255007E-18
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56 -2.000000 2.000000 -2.000000 0.337448E-02 0.743716E-18
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57 2.000000 2.000000 2.000000 0.341329E-02 -0.182748E-17
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58 -2.000000 -2.000000 2.000000 0.337448E-02 0.163377E-17
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59 -2.000000 2.000000 2.000000 0.337448E-02 -0.544136E-18
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total cpu time spent up to now is 0.15 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
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-4.7634 7.1856 7.5008 7.5008
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! total energy = -14.44822169 Ry
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Harris-Foulkes estimate = -14.44822169 Ry
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estimated scf accuracy < 7.4E-10 Ry
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convergence has been achieved in 3 iterations
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Forces acting on atoms (Ry/au):
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atom 1 type 1 force = -0.02077062 -0.02077062 -0.02077062
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atom 2 type 1 force = 0.02077062 0.02077062 0.02077062
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Total force = 0.050877 Total SCF correction = 0.000006
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Entering Dynamics: iteration = 4
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time = 0.0039 pico-seconds
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ATOMIC_POSITIONS (alat)
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Si -0.123347824 -0.123347824 -0.123347824
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Si 0.123347824 0.123347824 0.123347824
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kinetic energy (Ekin) = 0.00028939 Ry
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temperature = 30.46025127 K
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Ekin + Etot (const) = -14.44793231 Ry
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Linear momentum : 0.0000000000 0.0000000000 0.0000000000
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Writing output data file pwscf.save
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first order wave-functions extrapolation
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NEW-OLD atomic charge density approx. for the potential
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total cpu time spent up to now is 0.18 secs
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per-process dynamical memory: 1.5 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 8.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-06, avg # of iterations = 1.0
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Threshold (ethr) on eigenvalues was too large:
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Diagonalizing with lowered threshold
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Davidson diagonalization with overlap
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ethr = 6.70E-09, avg # of iterations = 1.0
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total cpu time spent up to now is 0.18 secs
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total energy = -14.44838810 Ry
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Harris-Foulkes estimate = -14.44838809 Ry
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estimated scf accuracy < 0.00000053 Ry
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iteration # 2 ecut= 8.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 6.58E-09, avg # of iterations = 2.0
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total cpu time spent up to now is 0.18 secs
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total energy = -14.44838817 Ry
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Harris-Foulkes estimate = -14.44838815 Ry
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estimated scf accuracy < 0.00000004 Ry
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iteration # 3 ecut= 8.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 5.36E-10, avg # of iterations = 1.0
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52 2.000000 -2.000000 -2.000000 0.337520E-02 0.211971E-17
|
|
53 2.000000 2.000000 -2.000000 0.337520E-02 -0.647704E-18
|
|
54 -2.000000 -2.000000 -2.000000 0.341116E-02 0.303031E-17
|
|
55 2.000000 -2.000000 2.000000 0.337520E-02 0.105139E-18
|
|
56 -2.000000 2.000000 -2.000000 0.337520E-02 0.394746E-18
|
|
57 2.000000 2.000000 2.000000 0.341116E-02 -0.246361E-17
|
|
58 -2.000000 -2.000000 2.000000 0.337520E-02 0.117964E-17
|
|
59 -2.000000 2.000000 2.000000 0.337520E-02 -0.807201E-18
|
|
|
|
total cpu time spent up to now is 0.18 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 0.21 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 0.21 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 0.21 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
|
|
52 2.000000 -2.000000 -2.000000 0.337608E-02 0.192982E-17
|
|
53 2.000000 2.000000 -2.000000 0.337608E-02 0.245186E-18
|
|
54 -2.000000 -2.000000 -2.000000 0.340856E-02 0.312944E-17
|
|
55 2.000000 -2.000000 2.000000 0.337608E-02 -0.124533E-17
|
|
56 -2.000000 2.000000 -2.000000 0.337608E-02 0.163189E-17
|
|
57 2.000000 2.000000 2.000000 0.340856E-02 -0.266304E-17
|
|
58 -2.000000 -2.000000 2.000000 0.337608E-02 0.163253E-18
|
|
59 -2.000000 2.000000 2.000000 0.337608E-02 -0.522213E-18
|
|
|
|
total cpu time spent up to now is 0.21 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 0.24 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 0.24 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 0.24 secs
|
|
|
|
total energy = -14.44876084 Ry
|
|
Harris-Foulkes estimate = -14.44876080 Ry
|
|
estimated scf accuracy < 0.00000008 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.04E-09, avg # of iterations = 1.0
|
|
52 2.000000 -2.000000 -2.000000 0.337711E-02 0.174985E-17
|
|
53 2.000000 2.000000 -2.000000 0.337711E-02 -0.230247E-18
|
|
54 -2.000000 -2.000000 -2.000000 0.340551E-02 0.235052E-17
|
|
55 2.000000 -2.000000 2.000000 0.337711E-02 -0.440801E-18
|
|
56 -2.000000 2.000000 -2.000000 0.337711E-02 0.960676E-18
|
|
57 2.000000 2.000000 2.000000 0.340551E-02 -0.182009E-17
|
|
58 -2.000000 -2.000000 2.000000 0.337711E-02 0.587737E-18
|
|
59 -2.000000 2.000000 2.000000 0.337711E-02 -0.384383E-18
|
|
|
|
total cpu time spent up to now is 0.25 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 0.27 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
|
|
52 2.000000 -2.000000 -2.000000 0.337827E-02 0.140006E-17
|
|
53 2.000000 2.000000 -2.000000 0.337827E-02 0.157656E-17
|
|
54 -2.000000 -2.000000 -2.000000 0.340206E-02 0.173575E-17
|
|
55 2.000000 -2.000000 2.000000 0.337827E-02 -0.556862E-18
|
|
56 -2.000000 2.000000 -2.000000 0.337827E-02 0.986865E-18
|
|
57 2.000000 2.000000 2.000000 0.340206E-02 -0.116669E-17
|
|
58 -2.000000 -2.000000 2.000000 0.337827E-02 -0.100858E-17
|
|
59 -2.000000 2.000000 2.000000 0.337827E-02 0.129737E-18
|
|
|
|
total cpu time spent up to now is 0.28 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 0.30 secs
|
|
|
|
per-process dynamical memory: 1.5 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.91E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.31 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 0.31 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
|
|
52 2.000000 -2.000000 -2.000000 0.337954E-02 0.227870E-17
|
|
53 2.000000 2.000000 -2.000000 0.337954E-02 -0.804696E-18
|
|
54 -2.000000 -2.000000 -2.000000 0.339827E-02 0.158972E-17
|
|
55 2.000000 -2.000000 2.000000 0.337954E-02 -0.400058E-19
|
|
56 -2.000000 2.000000 -2.000000 0.337954E-02 0.513448E-18
|
|
57 2.000000 2.000000 2.000000 0.339827E-02 -0.108939E-17
|
|
58 -2.000000 -2.000000 2.000000 0.337954E-02 0.121574E-17
|
|
59 -2.000000 2.000000 2.000000 0.337954E-02 -0.621355E-18
|
|
|
|
total cpu time spent up to now is 0.31 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 0.34 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
|
|
52 2.000000 -2.000000 -2.000000 0.338091E-02 0.254752E-17
|
|
53 2.000000 2.000000 -2.000000 0.338091E-02 0.277070E-18
|
|
54 -2.000000 -2.000000 -2.000000 0.339418E-02 0.270468E-17
|
|
55 2.000000 -2.000000 2.000000 0.338091E-02 0.103846E-17
|
|
56 -2.000000 2.000000 -2.000000 0.338091E-02 -0.539208E-18
|
|
57 2.000000 2.000000 2.000000 0.339418E-02 -0.230318E-17
|
|
58 -2.000000 -2.000000 2.000000 0.338091E-02 0.997029E-19
|
|
59 -2.000000 2.000000 2.000000 0.338091E-02 -0.111902E-17
|
|
|
|
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 0.37 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
|
|
52 2.000000 -2.000000 -2.000000 0.338236E-02 0.265696E-17
|
|
53 2.000000 2.000000 -2.000000 0.338236E-02 -0.572527E-18
|
|
54 -2.000000 -2.000000 -2.000000 0.338987E-02 0.361822E-17
|
|
55 2.000000 -2.000000 2.000000 0.338236E-02 0.394088E-18
|
|
56 -2.000000 2.000000 -2.000000 0.338236E-02 0.118702E-18
|
|
57 2.000000 2.000000 2.000000 0.338987E-02 -0.303228E-17
|
|
58 -2.000000 -2.000000 2.000000 0.338236E-02 0.999571E-18
|
|
59 -2.000000 2.000000 2.000000 0.338236E-02 -0.107306E-17
|
|
|
|
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 0.40 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 0.40 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 0.41 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
|
|
52 2.000000 -2.000000 -2.000000 0.338385E-02 0.188558E-17
|
|
53 2.000000 2.000000 -2.000000 0.338385E-02 0.367173E-18
|
|
54 -2.000000 -2.000000 -2.000000 0.338540E-02 0.376822E-17
|
|
55 2.000000 -2.000000 2.000000 0.338385E-02 0.141485E-17
|
|
56 -2.000000 2.000000 -2.000000 0.338385E-02 -0.963763E-18
|
|
57 2.000000 2.000000 2.000000 0.338540E-02 -0.330006E-17
|
|
58 -2.000000 -2.000000 2.000000 0.338385E-02 -0.153468E-19
|
|
59 -2.000000 2.000000 2.000000 0.338385E-02 -0.313392E-18
|
|
|
|
total cpu time spent up to now is 0.41 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 0.44 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 0.44 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
|
|
52 2.000000 -2.000000 -2.000000 0.338537E-02 0.191541E-17
|
|
53 2.000000 2.000000 -2.000000 0.338537E-02 0.152326E-17
|
|
54 -2.000000 -2.000000 -2.000000 0.338085E-02 0.266752E-17
|
|
55 2.000000 -2.000000 2.000000 0.338537E-02 0.532377E-18
|
|
56 -2.000000 2.000000 -2.000000 0.338537E-02 -0.184065E-18
|
|
57 2.000000 2.000000 2.000000 0.338085E-02 -0.223328E-17
|
|
58 -2.000000 -2.000000 2.000000 0.338537E-02 -0.992805E-18
|
|
59 -2.000000 2.000000 2.000000 0.338537E-02 -0.406292E-18
|
|
|
|
total cpu time spent up to now is 0.44 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 0.47 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 0.47 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
|
|
52 2.000000 -2.000000 -2.000000 0.338688E-02 0.126640E-17
|
|
53 2.000000 2.000000 -2.000000 0.338688E-02 -0.123323E-18
|
|
54 -2.000000 -2.000000 -2.000000 0.337630E-02 0.186213E-17
|
|
55 2.000000 -2.000000 2.000000 0.338688E-02 0.434139E-19
|
|
56 -2.000000 2.000000 -2.000000 0.338688E-02 0.513448E-18
|
|
57 2.000000 2.000000 2.000000 0.337630E-02 -0.133200E-17
|
|
58 -2.000000 -2.000000 2.000000 0.338688E-02 0.530862E-18
|
|
59 -2.000000 2.000000 2.000000 0.338688E-02 0.197929E-18
|
|
|
|
total cpu time spent up to now is 0.47 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7614 7.3678 7.3678 7.4491
|
|
|
|
! total energy = -14.44927425 Ry
|
|
Harris-Foulkes estimate = -14.44927425 Ry
|
|
estimated scf accuracy < 4.4E-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 0.50 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 0.50 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 0.51 secs
|
|
|
|
total energy = -14.44917149 Ry
|
|
Harris-Foulkes estimate = -14.44917142 Ry
|
|
estimated scf accuracy < 0.00000014 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.75E-09, avg # of iterations = 1.0
|
|
52 2.000000 -2.000000 -2.000000 0.338836E-02 0.157919E-17
|
|
53 2.000000 2.000000 -2.000000 0.338836E-02 -0.125220E-18
|
|
54 -2.000000 -2.000000 -2.000000 0.337183E-02 0.372027E-17
|
|
55 2.000000 -2.000000 2.000000 0.338836E-02 -0.597592E-18
|
|
56 -2.000000 2.000000 -2.000000 0.338836E-02 0.944176E-18
|
|
57 2.000000 2.000000 2.000000 0.337183E-02 -0.325799E-17
|
|
58 -2.000000 -2.000000 2.000000 0.338836E-02 0.458956E-18
|
|
59 -2.000000 2.000000 2.000000 0.338836E-02 0.149891E-18
|
|
|
|
total cpu time spent up to now is 0.51 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 0.53 secs
|
|
|
|
per-process dynamical memory: 1.5 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.07E-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 0.54 secs
|
|
|
|
total energy = -14.44903264 Ry
|
|
Harris-Foulkes estimate = -14.44903258 Ry
|
|
estimated scf accuracy < 0.00000013 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.58E-09, avg # of iterations = 1.0
|
|
52 2.000000 -2.000000 -2.000000 0.338978E-02 0.173270E-17
|
|
53 2.000000 2.000000 -2.000000 0.338978E-02 -0.612710E-20
|
|
54 -2.000000 -2.000000 -2.000000 0.336753E-02 0.313671E-17
|
|
55 2.000000 -2.000000 2.000000 0.338978E-02 0.166182E-18
|
|
56 -2.000000 2.000000 -2.000000 0.338978E-02 0.250284E-18
|
|
57 2.000000 2.000000 2.000000 0.336753E-02 -0.265166E-17
|
|
58 -2.000000 -2.000000 2.000000 0.338978E-02 0.494124E-18
|
|
59 -2.000000 2.000000 2.000000 0.338978E-02 -0.193244E-18
|
|
|
|
total cpu time spent up to now is 0.54 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7618 7.3387 7.3387 7.5079
|
|
|
|
! total energy = -14.44903264 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 0.57 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 0.57 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
|
|
52 2.000000 -2.000000 -2.000000 0.339112E-02 0.253830E-17
|
|
53 2.000000 2.000000 -2.000000 0.339112E-02 0.270153E-18
|
|
54 -2.000000 -2.000000 -2.000000 0.336347E-02 0.335413E-17
|
|
55 2.000000 -2.000000 2.000000 0.339112E-02 -0.562335E-18
|
|
56 -2.000000 2.000000 -2.000000 0.339112E-02 0.944176E-18
|
|
57 2.000000 2.000000 2.000000 0.336347E-02 -0.285836E-17
|
|
58 -2.000000 -2.000000 2.000000 0.339112E-02 0.117727E-18
|
|
59 -2.000000 2.000000 2.000000 0.339112E-02 -0.104808E-17
|
|
|
|
total cpu time spent up to now is 0.57 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7621 7.3255 7.3255 7.5348
|
|
|
|
! total energy = -14.44886736 Ry
|
|
Harris-Foulkes estimate = -14.44886736 Ry
|
|
estimated scf accuracy < 3.3E-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 0.60 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
|
|
52 2.000000 -2.000000 -2.000000 0.339235E-02 0.221507E-17
|
|
53 2.000000 2.000000 -2.000000 0.339235E-02 0.345201E-18
|
|
54 -2.000000 -2.000000 -2.000000 0.335975E-02 0.255450E-17
|
|
55 2.000000 -2.000000 2.000000 0.339235E-02 0.368303E-18
|
|
56 -2.000000 2.000000 -2.000000 0.339235E-02 0.328955E-19
|
|
57 2.000000 2.000000 2.000000 0.335975E-02 -0.203597E-17
|
|
58 -2.000000 -2.000000 2.000000 0.339235E-02 0.100585E-18
|
|
59 -2.000000 2.000000 2.000000 0.339235E-02 -0.768454E-18
|
|
|
|
total cpu time spent up to now is 0.60 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7625 7.3135 7.3135 7.5592
|
|
|
|
! total energy = -14.44868697 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 0.63 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
|
|
52 2.000000 -2.000000 -2.000000 0.339344E-02 0.839689E-18
|
|
53 2.000000 2.000000 -2.000000 0.339344E-02 0.924899E-18
|
|
54 -2.000000 -2.000000 -2.000000 0.335642E-02 0.146038E-17
|
|
55 2.000000 -2.000000 2.000000 0.339344E-02 -0.881681E-19
|
|
56 -2.000000 2.000000 -2.000000 0.339344E-02 0.513448E-18
|
|
57 2.000000 2.000000 2.000000 0.335642E-02 -0.100132E-17
|
|
58 -2.000000 -2.000000 2.000000 0.339344E-02 -0.483363E-18
|
|
59 -2.000000 2.000000 2.000000 0.339344E-02 0.532721E-18
|
|
|
|
total cpu time spent up to now is 0.64 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 0.66 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 0.67 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
|
|
52 2.000000 -2.000000 -2.000000 0.339438E-02 0.113067E-17
|
|
53 2.000000 2.000000 -2.000000 0.339438E-02 0.101654E-17
|
|
54 -2.000000 -2.000000 -2.000000 0.335357E-02 0.159202E-17
|
|
55 2.000000 -2.000000 2.000000 0.339438E-02 0.130637E-17
|
|
56 -2.000000 2.000000 -2.000000 0.339438E-02 -0.105266E-17
|
|
57 2.000000 2.000000 2.000000 0.335357E-02 -0.116835E-17
|
|
58 -2.000000 -2.000000 2.000000 0.339438E-02 -0.611603E-18
|
|
59 -2.000000 2.000000 2.000000 0.339438E-02 0.316536E-18
|
|
|
|
total cpu time spent up to now is 0.67 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 0.70 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 0.70 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
|
|
52 2.000000 -2.000000 -2.000000 0.339514E-02 0.236083E-17
|
|
53 2.000000 2.000000 -2.000000 0.339514E-02 0.231521E-17
|
|
54 -2.000000 -2.000000 -2.000000 0.335123E-02 0.183640E-17
|
|
55 2.000000 -2.000000 2.000000 0.339514E-02 -0.596210E-18
|
|
56 -2.000000 2.000000 -2.000000 0.339514E-02 0.105266E-17
|
|
57 2.000000 2.000000 2.000000 0.335123E-02 -0.131727E-17
|
|
58 -2.000000 -2.000000 2.000000 0.339514E-02 -0.193405E-17
|
|
59 -2.000000 2.000000 2.000000 0.339514E-02 -0.101495E-17
|
|
|
|
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 0.73 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 0.73 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 0.74 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
|
|
52 2.000000 -2.000000 -2.000000 0.339572E-02 0.176064E-17
|
|
53 2.000000 2.000000 -2.000000 0.339572E-02 -0.644256E-19
|
|
54 -2.000000 -2.000000 -2.000000 0.334948E-02 0.188015E-17
|
|
55 2.000000 -2.000000 2.000000 0.339572E-02 0.283501E-18
|
|
56 -2.000000 2.000000 -2.000000 0.339572E-02 0.286266E-18
|
|
57 2.000000 2.000000 2.000000 0.334948E-02 -0.149319E-17
|
|
58 -2.000000 -2.000000 2.000000 0.339572E-02 0.598453E-18
|
|
59 -2.000000 2.000000 2.000000 0.339572E-02 -0.239850E-18
|
|
|
|
total cpu time spent up to now is 0.74 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 0.76 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 0.77 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
|
|
52 2.000000 -2.000000 -2.000000 0.339609E-02 0.198417E-17
|
|
53 2.000000 2.000000 -2.000000 0.339609E-02 -0.102246E-17
|
|
54 -2.000000 -2.000000 -2.000000 0.334830E-02 0.300301E-17
|
|
55 2.000000 -2.000000 2.000000 0.339609E-02 0.794307E-18
|
|
56 -2.000000 2.000000 -2.000000 0.339609E-02 -0.430728E-18
|
|
57 2.000000 2.000000 2.000000 0.334830E-02 -0.247684E-17
|
|
58 -2.000000 -2.000000 2.000000 0.339609E-02 0.145845E-17
|
|
59 -2.000000 2.000000 2.000000 0.339609E-02 -0.660057E-18
|
|
|
|
total cpu time spent up to now is 0.77 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 0.80 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 0.80 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
|
|
52 2.000000 -2.000000 -2.000000 0.339626E-02 0.179061E-17
|
|
53 2.000000 2.000000 -2.000000 0.339626E-02 -0.543285E-18
|
|
54 -2.000000 -2.000000 -2.000000 0.334781E-02 0.237641E-17
|
|
55 2.000000 -2.000000 2.000000 0.339626E-02 0.802397E-18
|
|
56 -2.000000 2.000000 -2.000000 0.339626E-02 -0.328955E-18
|
|
57 2.000000 2.000000 2.000000 0.334781E-02 -0.177314E-17
|
|
58 -2.000000 -2.000000 2.000000 0.339626E-02 0.105480E-17
|
|
59 -2.000000 2.000000 2.000000 0.339626E-02 -0.399698E-18
|
|
|
|
total cpu time spent up to now is 0.80 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 0.83 secs
|
|
|
|
per-process dynamical memory: 1.5 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 1.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.05E-11, avg # of iterations = 3.0
|
|
52 2.000000 -2.000000 -2.000000 0.339621E-02 0.127574E-17
|
|
53 2.000000 2.000000 -2.000000 0.339621E-02 0.493743E-18
|
|
54 -2.000000 -2.000000 -2.000000 0.334798E-02 0.185145E-17
|
|
55 2.000000 -2.000000 2.000000 0.339621E-02 0.236789E-17
|
|
56 -2.000000 2.000000 -2.000000 0.339621E-02 -0.188218E-17
|
|
57 2.000000 2.000000 2.000000 0.334798E-02 -0.143351E-17
|
|
58 -2.000000 -2.000000 2.000000 0.339621E-02 -0.955251E-21
|
|
59 -2.000000 2.000000 2.000000 0.339621E-02 0.186578E-18
|
|
|
|
total cpu time spent up to now is 0.83 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 0.86 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 0.86 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
|
|
52 2.000000 -2.000000 -2.000000 0.339597E-02 0.952179E-18
|
|
53 2.000000 2.000000 -2.000000 0.339597E-02 -0.206859E-18
|
|
54 -2.000000 -2.000000 -2.000000 0.334874E-02 0.175658E-17
|
|
55 2.000000 -2.000000 2.000000 0.339597E-02 0.119789E-17
|
|
56 -2.000000 2.000000 -2.000000 0.339597E-02 -0.812594E-18
|
|
57 2.000000 2.000000 2.000000 0.334874E-02 -0.126903E-17
|
|
58 -2.000000 -2.000000 2.000000 0.339597E-02 0.614271E-18
|
|
59 -2.000000 2.000000 2.000000 0.339597E-02 0.138776E-18
|
|
|
|
total cpu time spent up to now is 0.86 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 0.89 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 0.89 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 0.89 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
|
|
52 2.000000 -2.000000 -2.000000 0.339552E-02 0.159790E-17
|
|
53 2.000000 2.000000 -2.000000 0.339552E-02 0.272862E-18
|
|
54 -2.000000 -2.000000 -2.000000 0.335013E-02 0.158679E-17
|
|
55 2.000000 -2.000000 2.000000 0.339552E-02 0.249626E-18
|
|
56 -2.000000 2.000000 -2.000000 0.339552E-02 0.197373E-18
|
|
57 2.000000 2.000000 2.000000 0.335013E-02 -0.108322E-17
|
|
58 -2.000000 -2.000000 2.000000 0.339552E-02 0.190638E-18
|
|
59 -2.000000 2.000000 2.000000 0.339552E-02 -0.205861E-18
|
|
|
|
total cpu time spent up to now is 0.89 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 0.92 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 0.92 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 0.93 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
|
|
52 2.000000 -2.000000 -2.000000 0.339487E-02 0.243472E-17
|
|
53 2.000000 2.000000 -2.000000 0.339487E-02 0.522385E-18
|
|
54 -2.000000 -2.000000 -2.000000 0.335213E-02 0.248592E-17
|
|
55 2.000000 -2.000000 2.000000 0.339487E-02 0.439567E-18
|
|
56 -2.000000 2.000000 -2.000000 0.339487E-02 0.426891E-19
|
|
57 2.000000 2.000000 2.000000 0.335213E-02 -0.191261E-17
|
|
58 -2.000000 -2.000000 2.000000 0.339487E-02 -0.103904E-18
|
|
59 -2.000000 2.000000 2.000000 0.339487E-02 -0.952587E-18
|
|
|
|
total cpu time spent up to now is 0.93 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 0.95 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 0.96 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 0.96 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
|
|
52 2.000000 -2.000000 -2.000000 0.339403E-02 0.218686E-17
|
|
53 2.000000 2.000000 -2.000000 0.339403E-02 -0.627759E-18
|
|
54 -2.000000 -2.000000 -2.000000 0.335468E-02 0.232840E-17
|
|
55 2.000000 -2.000000 2.000000 0.339403E-02 0.359489E-18
|
|
56 -2.000000 2.000000 -2.000000 0.339403E-02 0.000000E+00
|
|
57 2.000000 2.000000 2.000000 0.335468E-02 -0.179592E-17
|
|
58 -2.000000 -2.000000 2.000000 0.339403E-02 0.105751E-17
|
|
59 -2.000000 2.000000 2.000000 0.339403E-02 -0.781603E-18
|
|
|
|
total cpu time spent up to now is 0.96 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 0.99 secs
|
|
|
|
per-process dynamical memory: 1.5 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 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 0.99 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 0.99 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
|
|
52 2.000000 -2.000000 -2.000000 0.339303E-02 0.259205E-17
|
|
53 2.000000 2.000000 -2.000000 0.339303E-02 0.991258E-18
|
|
54 -2.000000 -2.000000 -2.000000 0.335773E-02 0.197942E-17
|
|
55 2.000000 -2.000000 2.000000 0.339303E-02 0.573833E-18
|
|
56 -2.000000 2.000000 -2.000000 0.339303E-02 -0.243149E-18
|
|
57 2.000000 2.000000 2.000000 0.335773E-02 -0.147675E-17
|
|
58 -2.000000 -2.000000 2.000000 0.339303E-02 -0.405915E-18
|
|
59 -2.000000 2.000000 2.000000 0.339303E-02 -0.111548E-17
|
|
|
|
total cpu time spent up to now is 1.00 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7627 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 1.02 secs
|
|
|
|
per-process dynamical memory: 1.5 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 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 1.02 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 1.03 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
|
|
52 2.000000 -2.000000 -2.000000 0.339189E-02 0.204889E-17
|
|
53 2.000000 2.000000 -2.000000 0.339189E-02 0.879835E-18
|
|
54 -2.000000 -2.000000 -2.000000 0.336123E-02 0.209828E-17
|
|
55 2.000000 -2.000000 2.000000 0.339189E-02 0.635558E-18
|
|
56 -2.000000 2.000000 -2.000000 0.339189E-02 -0.197373E-18
|
|
57 2.000000 2.000000 2.000000 0.336123E-02 -0.158488E-17
|
|
58 -2.000000 -2.000000 2.000000 0.339189E-02 -0.362806E-18
|
|
59 -2.000000 2.000000 2.000000 0.339189E-02 -0.680923E-18
|
|
|
|
total cpu time spent up to now is 1.03 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7623 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 1.05 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 1.05 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 1.06 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
|
|
52 2.000000 -2.000000 -2.000000 0.339061E-02 0.980564E-18
|
|
53 2.000000 2.000000 -2.000000 0.339061E-02 -0.758043E-18
|
|
54 -2.000000 -2.000000 -2.000000 0.336510E-02 0.169663E-17
|
|
55 2.000000 -2.000000 2.000000 0.339061E-02 0.151397E-17
|
|
56 -2.000000 2.000000 -2.000000 0.339061E-02 -0.109577E-17
|
|
57 2.000000 2.000000 2.000000 0.336510E-02 -0.108117E-17
|
|
58 -2.000000 -2.000000 2.000000 0.339061E-02 0.119762E-17
|
|
59 -2.000000 2.000000 2.000000 0.339061E-02 0.145341E-18
|
|
|
|
total cpu time spent up to now is 1.06 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 1.08 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 1.09 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 1.09 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
|
|
52 2.000000 -2.000000 -2.000000 0.338924E-02 0.167473E-17
|
|
53 2.000000 2.000000 -2.000000 0.338924E-02 0.895452E-19
|
|
54 -2.000000 -2.000000 -2.000000 0.336926E-02 0.103078E-17
|
|
55 2.000000 -2.000000 2.000000 0.338924E-02 0.856033E-18
|
|
56 -2.000000 2.000000 -2.000000 0.338924E-02 -0.417848E-18
|
|
57 2.000000 2.000000 2.000000 0.336926E-02 -0.498436E-18
|
|
58 -2.000000 -2.000000 2.000000 0.338924E-02 0.325741E-18
|
|
59 -2.000000 2.000000 2.000000 0.338924E-02 -0.133619E-18
|
|
|
|
total cpu time spent up to now is 1.09 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 1.12 secs
|
|
|
|
per-process dynamical memory: 1.5 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.17E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 1.12 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 1.12 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
|
|
52 2.000000 -2.000000 -2.000000 0.338779E-02 0.147856E-17
|
|
53 2.000000 2.000000 -2.000000 0.338779E-02 0.214956E-18
|
|
54 -2.000000 -2.000000 -2.000000 0.337364E-02 0.133639E-17
|
|
55 2.000000 -2.000000 2.000000 0.338779E-02 0.110900E-17
|
|
56 -2.000000 2.000000 -2.000000 0.338779E-02 -0.592119E-18
|
|
57 2.000000 2.000000 2.000000 0.337364E-02 -0.900242E-18
|
|
58 -2.000000 -2.000000 2.000000 0.338779E-02 0.247664E-18
|
|
59 -2.000000 2.000000 2.000000 0.338779E-02 -0.137858E-18
|
|
|
|
total cpu time spent up to now is 1.12 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 1.15 secs
|
|
|
|
per-process dynamical memory: 1.5 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.36E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 1.15 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 1.15 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
|
|
52 2.000000 -2.000000 -2.000000 0.338630E-02 0.734818E-18
|
|
53 2.000000 2.000000 -2.000000 0.338630E-02 0.223013E-18
|
|
54 -2.000000 -2.000000 -2.000000 0.337815E-02 0.250794E-17
|
|
55 2.000000 -2.000000 2.000000 0.338630E-02 -0.135648E-18
|
|
56 -2.000000 2.000000 -2.000000 0.338630E-02 0.604999E-18
|
|
57 2.000000 2.000000 2.000000 0.337815E-02 -0.203508E-17
|
|
58 -2.000000 -2.000000 2.000000 0.338630E-02 0.174807E-18
|
|
59 -2.000000 2.000000 2.000000 0.338630E-02 0.599730E-18
|
|
|
|
total cpu time spent up to now is 1.16 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7613 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 1.18 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 1.18 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 1.18 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
|
|
52 2.000000 -2.000000 -2.000000 0.338478E-02 0.210646E-17
|
|
53 2.000000 2.000000 -2.000000 0.338478E-02 0.989279E-18
|
|
54 -2.000000 -2.000000 -2.000000 0.338271E-02 0.253395E-17
|
|
55 2.000000 -2.000000 2.000000 0.338478E-02 -0.456471E-18
|
|
56 -2.000000 2.000000 -2.000000 0.338478E-02 0.908194E-18
|
|
57 2.000000 2.000000 2.000000 0.338271E-02 -0.196812E-17
|
|
58 -2.000000 -2.000000 2.000000 0.338478E-02 -0.690844E-18
|
|
59 -2.000000 2.000000 2.000000 0.338478E-02 -0.477040E-18
|
|
|
|
total cpu time spent up to now is 1.19 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7612 7.3894 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 1.21 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 1.22 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 1.22 secs
|
|
|
|
total energy = -14.44933662 Ry
|
|
Harris-Foulkes estimate = -14.44933655 Ry
|
|
estimated scf accuracy < 0.00000015 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.93E-09, avg # of iterations = 1.0
|
|
52 2.000000 -2.000000 -2.000000 0.338327E-02 0.148779E-17
|
|
53 2.000000 2.000000 -2.000000 0.338327E-02 0.312387E-18
|
|
54 -2.000000 -2.000000 -2.000000 0.338723E-02 0.214728E-17
|
|
55 2.000000 -2.000000 2.000000 0.338327E-02 -0.508699E-18
|
|
56 -2.000000 2.000000 -2.000000 0.338327E-02 0.953969E-18
|
|
57 2.000000 2.000000 2.000000 0.338723E-02 -0.168234E-17
|
|
58 -2.000000 -2.000000 2.000000 0.338327E-02 0.165377E-18
|
|
59 -2.000000 2.000000 2.000000 0.338327E-02 -0.935883E-19
|
|
|
|
total cpu time spent up to now is 1.22 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 1.25 secs
|
|
|
|
per-process dynamical memory: 1.5 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.43E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 1.25 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 1.25 secs
|
|
|
|
total energy = -14.44928101 Ry
|
|
Harris-Foulkes estimate = -14.44928094 Ry
|
|
estimated scf accuracy < 0.00000015 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.89E-09, avg # of iterations = 1.0
|
|
52 2.000000 -2.000000 -2.000000 0.338180E-02 0.140921E-17
|
|
53 2.000000 2.000000 -2.000000 0.338180E-02 0.119471E-18
|
|
54 -2.000000 -2.000000 -2.000000 0.339164E-02 0.222236E-17
|
|
55 2.000000 -2.000000 2.000000 0.338180E-02 -0.742737E-18
|
|
56 -2.000000 2.000000 -2.000000 0.338180E-02 0.119446E-17
|
|
57 2.000000 2.000000 2.000000 0.339164E-02 -0.164772E-17
|
|
58 -2.000000 -2.000000 2.000000 0.338180E-02 0.236642E-18
|
|
59 -2.000000 2.000000 2.000000 0.338180E-02 0.141248E-18
|
|
|
|
total cpu time spent up to now is 1.25 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 1.28 secs
|
|
|
|
per-process dynamical memory: 1.5 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.27E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 1.28 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 1.29 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
|
|
52 2.000000 -2.000000 -2.000000 0.338038E-02 0.927760E-18
|
|
53 2.000000 2.000000 -2.000000 0.338038E-02 -0.994633E-18
|
|
54 -2.000000 -2.000000 -2.000000 0.339587E-02 0.330655E-17
|
|
55 2.000000 -2.000000 2.000000 0.338038E-02 -0.102456E-18
|
|
56 -2.000000 2.000000 -2.000000 0.338038E-02 0.470759E-18
|
|
57 2.000000 2.000000 2.000000 0.339587E-02 -0.281518E-17
|
|
58 -2.000000 -2.000000 2.000000 0.338038E-02 0.143767E-17
|
|
59 -2.000000 2.000000 2.000000 0.338038E-02 0.358767E-18
|
|
|
|
total cpu time spent up to now is 1.29 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7615 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 1.31 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 1.32 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 1.32 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
|
|
52 2.000000 -2.000000 -2.000000 0.337904E-02 0.161082E-17
|
|
53 2.000000 2.000000 -2.000000 0.337904E-02 -0.354028E-18
|
|
54 -2.000000 -2.000000 -2.000000 0.339984E-02 0.192067E-17
|
|
55 2.000000 -2.000000 2.000000 0.337904E-02 0.177445E-17
|
|
56 -2.000000 2.000000 -2.000000 0.337904E-02 -0.136916E-17
|
|
57 2.000000 2.000000 2.000000 0.339984E-02 -0.140184E-17
|
|
58 -2.000000 -2.000000 2.000000 0.337904E-02 0.779429E-18
|
|
59 -2.000000 2.000000 2.000000 0.337904E-02 -0.279365E-18
|
|
|
|
total cpu time spent up to now is 1.32 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 1.35 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 = 1.77E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 1.35 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 1.35 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
|
|
52 2.000000 -2.000000 -2.000000 0.337781E-02 0.118924E-17
|
|
53 2.000000 2.000000 -2.000000 0.337781E-02 -0.532777E-18
|
|
54 -2.000000 -2.000000 -2.000000 0.340350E-02 0.183516E-17
|
|
55 2.000000 -2.000000 2.000000 0.337781E-02 0.104934E-17
|
|
56 -2.000000 2.000000 -2.000000 0.337781E-02 -0.799714E-18
|
|
57 2.000000 2.000000 2.000000 0.340350E-02 -0.123659E-17
|
|
58 -2.000000 -2.000000 2.000000 0.337781E-02 0.842869E-18
|
|
59 -2.000000 2.000000 2.000000 0.337781E-02 0.732033E-19
|
|
|
|
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):
|
|
|
|
-4.7621 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 1.38 secs
|
|
|
|
per-process dynamical memory: 1.5 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.46E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 1.38 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 1.39 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
|
|
52 2.000000 -2.000000 -2.000000 0.337670E-02 0.104424E-17
|
|
53 2.000000 2.000000 -2.000000 0.337670E-02 -0.113088E-18
|
|
54 -2.000000 -2.000000 -2.000000 0.340679E-02 0.178391E-17
|
|
55 2.000000 -2.000000 2.000000 0.337670E-02 -0.743179E-20
|
|
56 -2.000000 2.000000 -2.000000 0.337670E-02 0.503226E-18
|
|
57 2.000000 2.000000 2.000000 0.340679E-02 -0.131883E-17
|
|
58 -2.000000 -2.000000 2.000000 0.337670E-02 0.529540E-18
|
|
59 -2.000000 2.000000 2.000000 0.337670E-02 0.316692E-18
|
|
|
|
total cpu time spent up to now is 1.39 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7625 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 1.41 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 1.42 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 1.42 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
|
|
52 2.000000 -2.000000 -2.000000 0.337573E-02 0.174478E-17
|
|
53 2.000000 2.000000 -2.000000 0.337573E-02 -0.569425E-18
|
|
54 -2.000000 -2.000000 -2.000000 0.340966E-02 0.371137E-17
|
|
55 2.000000 -2.000000 2.000000 0.337573E-02 0.413124E-18
|
|
56 -2.000000 2.000000 -2.000000 0.337573E-02 0.108480E-18
|
|
57 2.000000 2.000000 2.000000 0.340966E-02 -0.308946E-17
|
|
58 -2.000000 -2.000000 2.000000 0.337573E-02 0.100095E-17
|
|
59 -2.000000 2.000000 2.000000 0.337573E-02 -0.240312E-18
|
|
|
|
total cpu time spent up to now is 1.42 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7628 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 1.45 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 = 7.93E-09, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 1.45 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 1.45 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
|
|
52 2.000000 -2.000000 -2.000000 0.337491E-02 0.141958E-17
|
|
53 2.000000 2.000000 -2.000000 0.337491E-02 -0.847023E-18
|
|
54 -2.000000 -2.000000 -2.000000 0.341207E-02 0.227087E-17
|
|
55 2.000000 -2.000000 2.000000 0.337491E-02 0.905577E-18
|
|
56 -2.000000 2.000000 -2.000000 0.337491E-02 -0.375159E-18
|
|
57 2.000000 2.000000 2.000000 0.341207E-02 -0.179947E-17
|
|
58 -2.000000 -2.000000 2.000000 0.337491E-02 0.129131E-17
|
|
59 -2.000000 2.000000 2.000000 0.337491E-02 -0.127657E-18
|
|
|
|
total cpu time spent up to now is 1.45 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 1.48 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 = 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 1.48 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 1.49 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
|
|
52 2.000000 -2.000000 -2.000000 0.337426E-02 0.222666E-17
|
|
53 2.000000 2.000000 -2.000000 0.337426E-02 0.189655E-19
|
|
54 -2.000000 -2.000000 -2.000000 0.341399E-02 0.315537E-17
|
|
55 2.000000 -2.000000 2.000000 0.337426E-02 -0.714912E-18
|
|
56 -2.000000 2.000000 -2.000000 0.337426E-02 0.110557E-17
|
|
57 2.000000 2.000000 2.000000 0.341399E-02 -0.262186E-17
|
|
58 -2.000000 -2.000000 2.000000 0.337426E-02 0.466793E-18
|
|
59 -2.000000 2.000000 2.000000 0.337426E-02 -0.900481E-18
|
|
|
|
total cpu time spent up to now is 1.49 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7635 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 1.51 secs
|
|
|
|
per-process dynamical memory: 1.5 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 1.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.57E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.51 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 1.52 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
|
|
52 2.000000 -2.000000 -2.000000 0.337378E-02 0.169790E-17
|
|
53 2.000000 2.000000 -2.000000 0.337378E-02 0.117379E-17
|
|
54 -2.000000 -2.000000 -2.000000 0.341539E-02 0.247540E-17
|
|
55 2.000000 -2.000000 2.000000 0.337378E-02 0.111781E-17
|
|
56 -2.000000 2.000000 -2.000000 0.337378E-02 -0.723701E-18
|
|
57 2.000000 2.000000 2.000000 0.341539E-02 -0.196112E-17
|
|
58 -2.000000 -2.000000 2.000000 0.337378E-02 -0.627984E-18
|
|
59 -2.000000 2.000000 2.000000 0.337378E-02 -0.521707E-18
|
|
|
|
total cpu time spent up to now is 1.52 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7637 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 1.54 secs
|
|
|
|
per-process dynamical memory: 1.5 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 1.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.75E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.54 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
|
|
52 2.000000 -2.000000 -2.000000 0.337348E-02 0.140557E-17
|
|
53 2.000000 2.000000 -2.000000 0.337348E-02 -0.662367E-18
|
|
54 -2.000000 -2.000000 -2.000000 0.341630E-02 0.262269E-17
|
|
55 2.000000 -2.000000 2.000000 0.337348E-02 0.223158E-18
|
|
56 -2.000000 2.000000 -2.000000 0.337348E-02 0.184493E-18
|
|
57 2.000000 2.000000 2.000000 0.341630E-02 -0.212809E-17
|
|
58 -2.000000 -2.000000 2.000000 0.337348E-02 0.101416E-17
|
|
59 -2.000000 2.000000 2.000000 0.337348E-02 0.222125E-18
|
|
|
|
total cpu time spent up to now is 1.55 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7639 7.1633 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 1.57 secs
|
|
|
|
per-process dynamical memory: 1.5 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 1.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.48E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 1.57 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
|
|
52 2.000000 -2.000000 -2.000000 0.337337E-02 0.147415E-17
|
|
53 2.000000 2.000000 -2.000000 0.337337E-02 -0.778330E-18
|
|
54 -2.000000 -2.000000 -2.000000 0.341661E-02 0.294064E-17
|
|
55 2.000000 -2.000000 2.000000 0.337337E-02 -0.153087E-17
|
|
56 -2.000000 2.000000 -2.000000 0.337337E-02 0.178349E-17
|
|
57 2.000000 2.000000 2.000000 0.341661E-02 -0.237526E-17
|
|
58 -2.000000 -2.000000 2.000000 0.337337E-02 0.126188E-17
|
|
59 -2.000000 2.000000 2.000000 0.337337E-02 -0.135021E-18
|
|
|
|
total cpu time spent up to now is 1.58 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7639 7.1607 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 1.60 secs
|
|
|
|
per-process dynamical memory: 1.5 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 1.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.58E-10, avg # of iterations = 3.0
|
|
52 2.000000 -2.000000 -2.000000 0.337346E-02 0.187882E-17
|
|
53 2.000000 2.000000 -2.000000 0.337346E-02 0.188742E-18
|
|
54 -2.000000 -2.000000 -2.000000 0.341631E-02 0.196901E-17
|
|
55 2.000000 -2.000000 2.000000 0.337346E-02 -0.400219E-18
|
|
56 -2.000000 2.000000 -2.000000 0.337346E-02 0.779698E-18
|
|
57 2.000000 2.000000 2.000000 0.341631E-02 -0.144430E-17
|
|
58 -2.000000 -2.000000 2.000000 0.337346E-02 0.135421E-18
|
|
59 -2.000000 2.000000 2.000000 0.337346E-02 -0.434404E-18
|
|
|
|
total cpu time spent up to now is 1.60 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 1.63 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 1.63 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
|
|
52 2.000000 -2.000000 -2.000000 0.337370E-02 0.128885E-17
|
|
53 2.000000 2.000000 -2.000000 0.337370E-02 -0.411726E-18
|
|
54 -2.000000 -2.000000 -2.000000 0.341560E-02 0.257768E-17
|
|
55 2.000000 -2.000000 2.000000 0.337370E-02 -0.574490E-18
|
|
56 -2.000000 2.000000 -2.000000 0.337370E-02 0.105266E-17
|
|
57 2.000000 2.000000 2.000000 0.341560E-02 -0.216150E-17
|
|
58 -2.000000 -2.000000 2.000000 0.337370E-02 0.819238E-18
|
|
59 -2.000000 2.000000 2.000000 0.337370E-02 0.719265E-19
|
|
|
|
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):
|
|
|
|
-4.7638 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 1.64 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 1.64 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 1.64 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
|
|
52 2.000000 -2.000000 -2.000000 0.337413E-02 0.115001E-17
|
|
53 2.000000 2.000000 -2.000000 0.337413E-02 0.375237E-18
|
|
54 -2.000000 -2.000000 -2.000000 0.341432E-02 0.317150E-17
|
|
55 2.000000 -2.000000 2.000000 0.337413E-02 -0.118567E-17
|
|
56 -2.000000 2.000000 -2.000000 0.337413E-02 0.170791E-17
|
|
57 2.000000 2.000000 2.000000 0.341432E-02 -0.272683E-17
|
|
58 -2.000000 -2.000000 2.000000 0.337413E-02 0.576794E-20
|
|
59 -2.000000 2.000000 2.000000 0.337413E-02 0.442018E-18
|
|
|
|
total cpu time spent up to now is 1.64 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 : 1.67s CPU time, 1.82s 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 : 0.07s CPU ( 195 calls, 0.000 s avg)
|
|
v_of_rho : 0.08s CPU ( 196 calls, 0.000 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 : 0.21s CPU ( 195 calls, 0.001 s avg)
|
|
|
|
Called by *egterg:
|
|
h_psi : 0.18s CPU ( 491 calls, 0.000 s avg)
|
|
g_psi : 0.00s CPU ( 295 calls, 0.000 s avg)
|
|
cdiaghg : 0.02s 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 : 0.01s CPU ( 591 calls, 0.000 s avg)
|
|
cft3 : 0.05s CPU ( 790 calls, 0.000 s avg)
|
|
cft3s : 0.20s CPU ( 4226 calls, 0.000 s avg)
|
|
davcio : 0.00s CPU ( 343 calls, 0.000 s avg)
|
|
|