mirror of https://gitlab.com/QEF/q-e.git
4263 lines
151 KiB
Plaintext
4263 lines
151 KiB
Plaintext
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Program PWSCF v.4.1a starts ...
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Today is 11Jul2009 at 9:32:48
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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 0.05 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 0.05 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 0.05 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 0.06 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 0.06 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 0.06 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 0.06 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 0.09 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 0.09 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 0.09 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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NEW-OLD atomic charge density approx. for the potential
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total cpu time spent up to now is 0.12 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 = 2.29E-09, avg # of iterations = 2.0
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total cpu time spent up to now is 0.12 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 = 1.73E-09, avg # of iterations = 2.0
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total cpu time spent up to now is 0.12 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 = 1.43E-10, avg # of iterations = 1.0
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52 2.000000 -2.000000 -2.000000 0.337394E-02 0.224776E-17
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53 2.000000 2.000000 -2.000000 0.337394E-02 -0.640793E-18
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54 -2.000000 -2.000000 -2.000000 0.341491E-02 0.277217E-17
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55 2.000000 -2.000000 2.000000 0.337394E-02 0.276069E-18
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56 -2.000000 2.000000 -2.000000 0.337394E-02 0.131582E-18
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57 2.000000 2.000000 2.000000 0.341491E-02 -0.230092E-17
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58 -2.000000 -2.000000 2.000000 0.337394E-02 0.992519E-18
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59 -2.000000 2.000000 2.000000 0.337394E-02 -0.776604E-18
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total cpu time spent up to now is 0.13 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 < 3.0E-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 = -0.02202040 -0.02202040 -0.02202040
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atom 2 type 1 force = 0.02202040 0.02202040 0.02202040
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Total force = 0.053939 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 = 16.12984181 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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NEW-OLD atomic charge density approx. for the potential
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total cpu time spent up to now is 0.15 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 = 2.0
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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 = 4.32E-09, avg # of iterations = 2.0
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total cpu time spent up to now is 0.16 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 = 3.83E-09, avg # of iterations = 2.0
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total cpu time spent up to now is 0.16 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 < 0.00000003 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 = 3.24E-10, avg # of iterations = 1.0
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52 2.000000 -2.000000 -2.000000 0.337448E-02 0.218136E-17
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53 2.000000 2.000000 -2.000000 0.337448E-02 0.575545E-18
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54 -2.000000 -2.000000 -2.000000 0.341329E-02 0.250096E-17
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55 2.000000 -2.000000 2.000000 0.337448E-02 0.949696E-20
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56 -2.000000 2.000000 -2.000000 0.337448E-02 0.420506E-18
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57 2.000000 2.000000 2.000000 0.341329E-02 -0.203719E-17
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58 -2.000000 -2.000000 2.000000 0.337448E-02 -0.167281E-18
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59 -2.000000 2.000000 2.000000 0.337448E-02 -0.512260E-18
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total cpu time spent up to now is 0.16 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 < 8.2E-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 = -0.02077097 -0.02077097 -0.02077097
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atom 2 type 1 force = 0.02077097 0.02077097 0.02077097
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Total force = 0.050878 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 -0.123347826 -0.123347826 -0.123347826
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Si 0.123347826 0.123347826 0.123347826
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kinetic energy (Ekin) = 0.00028939 Ry
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temperature = 30.46061601 K
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Ekin + Etot (const) = -14.44793230 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 0.19 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 = 2.0
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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 = 7.37E-09, avg # of iterations = 2.0
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total cpu time spent up to now is 0.19 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 < 0.00000052 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 = 6.51E-09, avg # of iterations = 2.0
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total cpu time spent up to now is 0.19 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 = 5.42E-10, avg # of iterations = 1.0
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52 2.000000 -2.000000 -2.000000 0.337520E-02 0.992433E-18
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53 2.000000 2.000000 -2.000000 0.337520E-02 -0.122193E-17
|
|
54 -2.000000 -2.000000 -2.000000 0.341116E-02 0.313891E-17
|
|
55 2.000000 -2.000000 2.000000 0.337520E-02 -0.945583E-18
|
|
56 -2.000000 2.000000 -2.000000 0.337520E-02 0.154652E-17
|
|
57 2.000000 2.000000 2.000000 0.341116E-02 -0.273389E-17
|
|
58 -2.000000 -2.000000 2.000000 0.337520E-02 0.173036E-17
|
|
59 -2.000000 2.000000 2.000000 0.337520E-02 0.256685E-18
|
|
|
|
total cpu time spent up to now is 0.20 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7631 7.2015 7.4926 7.4926
|
|
|
|
! total energy = -14.44838817 Ry
|
|
Harris-Foulkes estimate = -14.44838817 Ry
|
|
estimated scf accuracy < 1.3E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01914693 -0.01914693 -0.01914693
|
|
atom 2 type 1 force = 0.01914693 0.01914693 0.01914693
|
|
|
|
Total force = 0.046900 Total SCF correction = 0.000007
|
|
|
|
Entering Dynamics: iteration = 5
|
|
time = 0.0048 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123513758 -0.123513758 -0.123513758
|
|
Si 0.123513758 0.123513758 0.123513758
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00045509 Ry
|
|
temperature = 47.90173724 K
|
|
Ekin + Etot (const) = -14.44793308 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 0.22 secs
|
|
|
|
per-process dynamical memory: 1.5 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.09E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.23 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 = 9.62E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.23 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 = 7.98E-10, avg # of iterations = 1.0
|
|
52 2.000000 -2.000000 -2.000000 0.337607E-02 0.181027E-17
|
|
53 2.000000 2.000000 -2.000000 0.337607E-02 -0.311928E-18
|
|
54 -2.000000 -2.000000 -2.000000 0.340856E-02 0.188954E-17
|
|
55 2.000000 -2.000000 2.000000 0.337607E-02 0.167133E-17
|
|
56 -2.000000 2.000000 -2.000000 0.337607E-02 -0.114155E-17
|
|
57 2.000000 2.000000 2.000000 0.340856E-02 -0.140067E-17
|
|
58 -2.000000 -2.000000 2.000000 0.337607E-02 0.712639E-18
|
|
59 -2.000000 2.000000 2.000000 0.337607E-02 -0.346646E-18
|
|
|
|
total cpu time spent up to now is 0.23 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 = -0.01718204 -0.01718204 -0.01718204
|
|
atom 2 type 1 force = 0.01718204 0.01718204 0.01718204
|
|
|
|
Total force = 0.042087 Total SCF correction = 0.000009
|
|
|
|
Entering Dynamics: iteration = 6
|
|
time = 0.0058 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123706063 -0.123706063 -0.123706063
|
|
Si 0.123706063 0.123706063 0.123706063
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00063835 Ry
|
|
temperature = 67.19166287 K
|
|
Ekin + Etot (const) = -14.44793394 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 0.26 secs
|
|
|
|
per-process dynamical memory: 1.5 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.46E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.26 secs
|
|
|
|
total energy = -14.44876071 Ry
|
|
Harris-Foulkes estimate = -14.44876070 Ry
|
|
estimated scf accuracy < 0.00000103 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.29E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.26 secs
|
|
|
|
total energy = -14.44876084 Ry
|
|
Harris-Foulkes estimate = -14.44876080 Ry
|
|
estimated scf accuracy < 0.00000009 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.07E-09, avg # of iterations = 1.0
|
|
52 2.000000 -2.000000 -2.000000 0.337710E-02 0.370731E-18
|
|
53 2.000000 2.000000 -2.000000 0.337710E-02 -0.257655E-19
|
|
54 -2.000000 -2.000000 -2.000000 0.340551E-02 0.164440E-17
|
|
55 2.000000 -2.000000 2.000000 0.337710E-02 -0.712953E-18
|
|
56 -2.000000 2.000000 -2.000000 0.337710E-02 0.115177E-17
|
|
57 2.000000 2.000000 2.000000 0.340551E-02 -0.103510E-17
|
|
58 -2.000000 -2.000000 2.000000 0.337710E-02 0.451580E-18
|
|
59 -2.000000 2.000000 2.000000 0.337710E-02 0.103182E-17
|
|
|
|
total cpu time spent up to now is 0.27 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7623 7.2433 7.4713 7.4713
|
|
|
|
! total energy = -14.44876085 Ry
|
|
Harris-Foulkes estimate = -14.44876084 Ry
|
|
estimated scf accuracy < 2.6E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01491670 -0.01491670 -0.01491670
|
|
atom 2 type 1 force = 0.01491670 0.01491670 0.01491670
|
|
|
|
Total force = 0.036538 Total SCF correction = 0.000011
|
|
|
|
Entering Dynamics: iteration = 7
|
|
time = 0.0068 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123921265 -0.123921265 -0.123921265
|
|
Si 0.123921265 0.123921265 0.123921265
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00082601 Ry
|
|
temperature = 86.94485071 K
|
|
Ekin + Etot (const) = -14.44793483 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 0.29 secs
|
|
|
|
per-process dynamical memory: 1.5 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.67E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.30 secs
|
|
|
|
total energy = -14.44894023 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 = 1.63E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.30 secs
|
|
|
|
total energy = -14.44894039 Ry
|
|
Harris-Foulkes estimate = -14.44894035 Ry
|
|
estimated scf accuracy < 0.00000011 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.34E-09, avg # of iterations = 1.0
|
|
52 2.000000 -2.000000 -2.000000 0.337826E-02 0.278910E-17
|
|
53 2.000000 2.000000 -2.000000 0.337826E-02 -0.264592E-18
|
|
54 -2.000000 -2.000000 -2.000000 0.340206E-02 0.316582E-17
|
|
55 2.000000 -2.000000 2.000000 0.337826E-02 0.112663E-17
|
|
56 -2.000000 2.000000 -2.000000 0.337826E-02 -0.723701E-18
|
|
57 2.000000 2.000000 2.000000 0.340206E-02 -0.263187E-17
|
|
58 -2.000000 -2.000000 2.000000 0.337826E-02 0.678097E-18
|
|
59 -2.000000 2.000000 2.000000 0.337826E-02 -0.140720E-17
|
|
|
|
total cpu time spent up to now is 0.30 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7620 7.2684 7.4586 7.4586
|
|
|
|
! total energy = -14.44894040 Ry
|
|
Harris-Foulkes estimate = -14.44894040 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 = -0.01239686 -0.01239686 -0.01239686
|
|
atom 2 type 1 force = 0.01239686 0.01239686 0.01239686
|
|
|
|
Total force = 0.030366 Total SCF correction = 0.000012
|
|
|
|
Entering Dynamics: iteration = 8
|
|
time = 0.0077 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.124155496 -0.124155496 -0.124155496
|
|
Si 0.124155496 0.124155496 0.124155496
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00100472 Ry
|
|
temperature = 105.75505675 K
|
|
Ekin + Etot (const) = -14.44793568 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 0.32 secs
|
|
|
|
per-process dynamical memory: 1.5 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.98E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.33 secs
|
|
|
|
total energy = -14.44909811 Ry
|
|
Harris-Foulkes estimate = -14.44909810 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 0.33 secs
|
|
|
|
total energy = -14.44909830 Ry
|
|
Harris-Foulkes estimate = -14.44909825 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 0.337953E-02 0.196099E-17
|
|
53 2.000000 2.000000 -2.000000 0.337953E-02 -0.103229E-17
|
|
54 -2.000000 -2.000000 -2.000000 0.339826E-02 0.399387E-17
|
|
55 2.000000 -2.000000 2.000000 0.337953E-02 0.963247E-19
|
|
56 -2.000000 2.000000 -2.000000 0.337953E-02 0.263164E-18
|
|
57 2.000000 2.000000 2.000000 0.339826E-02 -0.352204E-17
|
|
58 -2.000000 -2.000000 2.000000 0.337953E-02 0.152797E-17
|
|
59 -2.000000 2.000000 2.000000 0.337953E-02 -0.548097E-18
|
|
|
|
total cpu time spent up to now is 0.33 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 = -14.44909831 Ry
|
|
Harris-Foulkes estimate = -14.44909831 Ry
|
|
estimated scf accuracy < 4.1E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00967145 -0.00967145 -0.00967145
|
|
atom 2 type 1 force = 0.00967145 0.00967145 0.00967145
|
|
|
|
Total force = 0.023690 Total SCF correction = 0.000013
|
|
|
|
Entering Dynamics: iteration = 9
|
|
time = 0.0087 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.124404571 -0.124404571 -0.124404571
|
|
Si 0.124404571 0.124404571 0.124404571
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00116188 Ry
|
|
temperature = 122.29727350 K
|
|
Ekin + Etot (const) = -14.44793643 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 0.36 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 = 2.24E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.36 secs
|
|
|
|
total energy = -14.44922338 Ry
|
|
Harris-Foulkes estimate = -14.44922337 Ry
|
|
estimated scf accuracy < 0.00000176 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 0.36 secs
|
|
|
|
total energy = -14.44922360 Ry
|
|
Harris-Foulkes estimate = -14.44922354 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 0.338090E-02 0.135443E-17
|
|
53 2.000000 2.000000 -2.000000 0.338090E-02 0.287059E-19
|
|
54 -2.000000 -2.000000 -2.000000 0.339418E-02 0.277831E-17
|
|
55 2.000000 -2.000000 2.000000 0.338090E-02 -0.117545E-17
|
|
56 -2.000000 2.000000 -2.000000 0.338090E-02 0.169769E-17
|
|
57 2.000000 2.000000 2.000000 0.339418E-02 -0.231969E-17
|
|
58 -2.000000 -2.000000 2.000000 0.338090E-02 0.419751E-18
|
|
59 -2.000000 2.000000 2.000000 0.338090E-02 0.372075E-19
|
|
|
|
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):
|
|
|
|
-4.7615 7.3250 7.4299 7.4299
|
|
|
|
! total energy = -14.44922360 Ry
|
|
Harris-Foulkes estimate = -14.44922360 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 = -0.00679311 -0.00679311 -0.00679311
|
|
atom 2 type 1 force = 0.00679311 0.00679311 0.00679311
|
|
|
|
Total force = 0.016640 Total SCF correction = 0.000014
|
|
|
|
Entering Dynamics: iteration = 10
|
|
time = 0.0097 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.124664073 -0.124664073 -0.124664073
|
|
Si 0.124664073 0.124664073 0.124664073
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00128657 Ry
|
|
temperature = 135.42156334 K
|
|
Ekin + Etot (const) = -14.44793704 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 0.39 secs
|
|
|
|
per-process dynamical memory: 1.5 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.44E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.39 secs
|
|
|
|
total energy = -14.44930749 Ry
|
|
Harris-Foulkes estimate = -14.44930749 Ry
|
|
estimated scf accuracy < 0.00000191 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.39E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.40 secs
|
|
|
|
total energy = -14.44930774 Ry
|
|
Harris-Foulkes estimate = -14.44930767 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 0.338234E-02 0.123912E-17
|
|
53 2.000000 2.000000 -2.000000 0.338234E-02 -0.342005E-18
|
|
54 -2.000000 -2.000000 -2.000000 0.338986E-02 0.249552E-17
|
|
55 2.000000 -2.000000 2.000000 0.338234E-02 0.904771E-18
|
|
56 -2.000000 2.000000 -2.000000 0.338234E-02 -0.414333E-18
|
|
57 2.000000 2.000000 2.000000 0.338986E-02 -0.185922E-17
|
|
58 -2.000000 -2.000000 2.000000 0.338234E-02 0.684240E-18
|
|
59 -2.000000 2.000000 2.000000 0.338234E-02 0.164947E-19
|
|
|
|
total cpu time spent up to now is 0.40 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7613 7.3555 7.4146 7.4146
|
|
|
|
! total energy = -14.44930774 Ry
|
|
Harris-Foulkes estimate = -14.44930774 Ry
|
|
estimated scf accuracy < 5.2E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00381567 -0.00381567 -0.00381567
|
|
atom 2 type 1 force = 0.00381567 0.00381567 0.00381567
|
|
|
|
Total force = 0.009346 Total SCF correction = 0.000015
|
|
|
|
Entering Dynamics: iteration = 11
|
|
time = 0.0106 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.124929433 -0.124929433 -0.124929433
|
|
Si 0.124929433 0.124929433 0.124929433
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00137027 Ry
|
|
temperature = 144.23237046 K
|
|
Ekin + Etot (const) = -14.44793747 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 0.42 secs
|
|
|
|
per-process dynamical memory: 1.5 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.55E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.43 secs
|
|
|
|
total energy = -14.44934489 Ry
|
|
Harris-Foulkes estimate = -14.44934490 Ry
|
|
estimated scf accuracy < 0.00000200 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.50E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.43 secs
|
|
|
|
total energy = -14.44934515 Ry
|
|
Harris-Foulkes estimate = -14.44934508 Ry
|
|
estimated scf accuracy < 0.00000016 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.00E-09, avg # of iterations = 1.0
|
|
52 2.000000 -2.000000 -2.000000 0.338384E-02 0.155898E-17
|
|
53 2.000000 2.000000 -2.000000 0.338384E-02 -0.159603E-18
|
|
54 -2.000000 -2.000000 -2.000000 0.338539E-02 0.346412E-17
|
|
55 2.000000 -2.000000 2.000000 0.338384E-02 -0.341860E-18
|
|
56 -2.000000 2.000000 -2.000000 0.338384E-02 0.723701E-18
|
|
57 2.000000 2.000000 2.000000 0.338539E-02 -0.287981E-17
|
|
58 -2.000000 -2.000000 2.000000 0.338384E-02 0.646408E-18
|
|
59 -2.000000 2.000000 2.000000 0.338384E-02 -0.115773E-18
|
|
|
|
total cpu time spent up to now is 0.43 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7612 7.3867 7.3990 7.3990
|
|
|
|
! total energy = -14.44934516 Ry
|
|
Harris-Foulkes estimate = -14.44934515 Ry
|
|
estimated scf accuracy < 5.4E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00079328 -0.00079328 -0.00079328
|
|
atom 2 type 1 force = 0.00079328 0.00079328 0.00079328
|
|
|
|
Total force = 0.001943 Total SCF correction = 0.000015
|
|
|
|
Entering Dynamics: iteration = 12
|
|
time = 0.0116 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.125196010 -0.125196010 -0.125196010
|
|
Si 0.125196010 0.125196010 0.125196010
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00140746 Ry
|
|
temperature = 148.14671612 K
|
|
Ekin + Etot (const) = -14.44793770 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 0.45 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 = 2.58E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.46 secs
|
|
|
|
total energy = -14.44933334 Ry
|
|
Harris-Foulkes estimate = -14.44933335 Ry
|
|
estimated scf accuracy < 0.00000203 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.53E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.46 secs
|
|
|
|
total energy = -14.44933360 Ry
|
|
Harris-Foulkes estimate = -14.44933353 Ry
|
|
estimated scf accuracy < 0.00000016 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.01E-09, avg # of iterations = 1.0
|
|
52 2.000000 -2.000000 -2.000000 0.338535E-02 0.753059E-18
|
|
53 2.000000 2.000000 -2.000000 0.338535E-02 -0.290132E-18
|
|
54 -2.000000 -2.000000 -2.000000 0.338084E-02 0.252396E-17
|
|
55 2.000000 -2.000000 2.000000 0.338535E-02 -0.497202E-18
|
|
56 -2.000000 2.000000 -2.000000 0.338535E-02 0.931296E-18
|
|
57 2.000000 2.000000 2.000000 0.338084E-02 -0.201335E-17
|
|
58 -2.000000 -2.000000 2.000000 0.338535E-02 0.643749E-18
|
|
59 -2.000000 2.000000 2.000000 0.338535E-02 0.696217E-18
|
|
|
|
total cpu time spent up to now is 0.46 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7613 7.3833 7.3833 7.4180
|
|
|
|
! total energy = -14.44933361 Ry
|
|
Harris-Foulkes estimate = -14.44933360 Ry
|
|
estimated scf accuracy < 5.5E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00222067 0.00222067 0.00222067
|
|
atom 2 type 1 force = -0.00222067 -0.00222067 -0.00222067
|
|
|
|
Total force = 0.005440 Total SCF correction = 0.000015
|
|
|
|
Entering Dynamics: iteration = 13
|
|
time = 0.0126 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.125459178 -0.125459178 -0.125459178
|
|
Si 0.125459178 0.125459178 0.125459178
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00139589 Ry
|
|
temperature = 146.92884226 K
|
|
Ekin + Etot (const) = -14.44793772 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 0.49 secs
|
|
|
|
per-process dynamical memory: 1.5 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.52E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.49 secs
|
|
|
|
total energy = -14.44927398 Ry
|
|
Harris-Foulkes estimate = -14.44927400 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 0.50 secs
|
|
|
|
total energy = -14.44927423 Ry
|
|
Harris-Foulkes estimate = -14.44927416 Ry
|
|
estimated scf accuracy < 0.00000016 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.95E-09, avg # of iterations = 1.0
|
|
52 2.000000 -2.000000 -2.000000 0.338686E-02 0.907271E-18
|
|
53 2.000000 2.000000 -2.000000 0.338686E-02 -0.864029E-18
|
|
54 -2.000000 -2.000000 -2.000000 0.337629E-02 0.221957E-17
|
|
55 2.000000 -2.000000 2.000000 0.338686E-02 -0.316800E-18
|
|
56 -2.000000 2.000000 -2.000000 0.338686E-02 0.681012E-18
|
|
57 2.000000 2.000000 2.000000 0.337629E-02 -0.156843E-17
|
|
58 -2.000000 -2.000000 2.000000 0.338686E-02 0.125410E-17
|
|
59 -2.000000 2.000000 2.000000 0.338686E-02 0.600011E-18
|
|
|
|
total cpu time spent up to now is 0.50 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7614 7.3679 7.3679 7.4491
|
|
|
|
! total energy = -14.44927424 Ry
|
|
Harris-Foulkes estimate = -14.44927424 Ry
|
|
estimated scf accuracy < 5.5E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00517446 0.00517446 0.00517446
|
|
atom 2 type 1 force = -0.00517446 -0.00517446 -0.00517446
|
|
|
|
Total force = 0.012675 Total SCF correction = 0.000015
|
|
|
|
Entering Dynamics: iteration = 14
|
|
time = 0.0135 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.125714404 -0.125714404 -0.125714404
|
|
Si 0.125714404 0.125714404 0.125714404
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00133671 Ry
|
|
temperature = 140.69967123 K
|
|
Ekin + Etot (const) = -14.44793753 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 0.52 secs
|
|
|
|
per-process dynamical memory: 1.5 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.37E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.53 secs
|
|
|
|
total energy = -14.44917122 Ry
|
|
Harris-Foulkes estimate = -14.44917125 Ry
|
|
estimated scf accuracy < 0.00000187 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.33E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.53 secs
|
|
|
|
total energy = -14.44917146 Ry
|
|
Harris-Foulkes estimate = -14.44917140 Ry
|
|
estimated scf accuracy < 0.00000015 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.83E-09, avg # of iterations = 1.0
|
|
52 2.000000 -2.000000 -2.000000 0.338834E-02 0.150354E-17
|
|
53 2.000000 2.000000 -2.000000 0.338834E-02 -0.829129E-18
|
|
54 -2.000000 -2.000000 -2.000000 0.337182E-02 0.111238E-17
|
|
55 2.000000 -2.000000 2.000000 0.338834E-02 0.633599E-18
|
|
56 -2.000000 2.000000 -2.000000 0.338834E-02 -0.243577E-18
|
|
57 2.000000 2.000000 2.000000 0.337182E-02 -0.638635E-18
|
|
58 -2.000000 -2.000000 2.000000 0.338834E-02 0.134581E-17
|
|
59 -2.000000 2.000000 2.000000 0.338834E-02 -0.111311E-18
|
|
|
|
total cpu time spent up to now is 0.53 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7616 7.3529 7.3529 7.4792
|
|
|
|
! total energy = -14.44917147 Ry
|
|
Harris-Foulkes estimate = -14.44917147 Ry
|
|
estimated scf accuracy < 5.2E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00801888 0.00801888 0.00801888
|
|
atom 2 type 1 force = -0.00801888 -0.00801888 -0.00801888
|
|
|
|
Total force = 0.019642 Total SCF correction = 0.000015
|
|
|
|
Entering Dynamics: iteration = 15
|
|
time = 0.0145 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.125957321 -0.125957321 -0.125957321
|
|
Si 0.125957321 0.125957321 0.125957321
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00123431 Ry
|
|
temperature = 129.92154066 K
|
|
Ekin + Etot (const) = -14.44793716 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 0.55 secs
|
|
|
|
per-process dynamical memory: 1.5 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 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 0.56 secs
|
|
|
|
total energy = -14.44903238 Ry
|
|
Harris-Foulkes estimate = -14.44903241 Ry
|
|
estimated scf accuracy < 0.00000169 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.12E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.56 secs
|
|
|
|
total energy = -14.44903260 Ry
|
|
Harris-Foulkes estimate = -14.44903254 Ry
|
|
estimated scf accuracy < 0.00000013 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.65E-09, avg # of iterations = 1.0
|
|
52 2.000000 -2.000000 -2.000000 0.338977E-02 0.156411E-17
|
|
53 2.000000 2.000000 -2.000000 0.338977E-02 0.709755E-18
|
|
54 -2.000000 -2.000000 -2.000000 0.336752E-02 0.232068E-17
|
|
55 2.000000 -2.000000 2.000000 0.338977E-02 0.708205E-18
|
|
56 -2.000000 2.000000 -2.000000 0.338977E-02 -0.375159E-18
|
|
57 2.000000 2.000000 2.000000 0.336752E-02 -0.181726E-17
|
|
58 -2.000000 -2.000000 2.000000 0.338977E-02 -0.208155E-18
|
|
59 -2.000000 2.000000 2.000000 0.338977E-02 -0.416999E-18
|
|
|
|
total cpu time spent up to now is 0.56 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7618 7.3387 7.3387 7.5079
|
|
|
|
! total energy = -14.44903261 Ry
|
|
Harris-Foulkes estimate = -14.44903261 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 = 0.01070787 0.01070787 0.01070787
|
|
atom 2 type 1 force = -0.01070787 -0.01070787 -0.01070787
|
|
|
|
Total force = 0.026229 Total SCF correction = 0.000014
|
|
|
|
Entering Dynamics: iteration = 16
|
|
time = 0.0155 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126183803 -0.126183803 -0.126183803
|
|
Si 0.126183803 0.126183803 0.126183803
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00109597 Ry
|
|
temperature = 115.36033667 K
|
|
Ekin + Etot (const) = -14.44793663 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 0.59 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 = 1.87E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.59 secs
|
|
|
|
total energy = -14.44886712 Ry
|
|
Harris-Foulkes estimate = -14.44886714 Ry
|
|
estimated scf accuracy < 0.00000148 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.84E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.60 secs
|
|
|
|
total energy = -14.44886731 Ry
|
|
Harris-Foulkes estimate = -14.44886725 Ry
|
|
estimated scf accuracy < 0.00000011 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.43E-09, avg # of iterations = 1.0
|
|
52 2.000000 -2.000000 -2.000000 0.339111E-02 0.579059E-18
|
|
53 2.000000 2.000000 -2.000000 0.339111E-02 -0.860588E-18
|
|
54 -2.000000 -2.000000 -2.000000 0.336347E-02 0.131231E-17
|
|
55 2.000000 -2.000000 2.000000 0.339111E-02 -0.516131E-18
|
|
56 -2.000000 2.000000 -2.000000 0.339111E-02 0.832181E-18
|
|
57 2.000000 2.000000 2.000000 0.336347E-02 -0.852955E-18
|
|
58 -2.000000 -2.000000 2.000000 0.339111E-02 0.128883E-17
|
|
59 -2.000000 2.000000 2.000000 0.339111E-02 0.751628E-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):
|
|
|
|
-4.7621 7.3255 7.3255 7.5348
|
|
|
|
! total energy = -14.44886731 Ry
|
|
Harris-Foulkes estimate = -14.44886731 Ry
|
|
estimated scf accuracy < 4.1E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01319906 0.01319906 0.01319906
|
|
atom 2 type 1 force = -0.01319906 -0.01319906 -0.01319906
|
|
|
|
Total force = 0.032331 Total SCF correction = 0.000014
|
|
|
|
Entering Dynamics: iteration = 17
|
|
time = 0.0164 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126390024 -0.126390024 -0.126390024
|
|
Si 0.126390024 0.126390024 0.126390024
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00093131 Ry
|
|
temperature = 98.02851019 K
|
|
Ekin + Etot (const) = -14.44793600 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 0.62 secs
|
|
|
|
per-process dynamical memory: 1.5 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.71E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.63 secs
|
|
|
|
total energy = -14.44868675 Ry
|
|
Harris-Foulkes estimate = -14.44868677 Ry
|
|
estimated scf accuracy < 0.00000122 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.52E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.63 secs
|
|
|
|
total energy = -14.44868690 Ry
|
|
Harris-Foulkes estimate = -14.44868686 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 0.339234E-02 0.146584E-17
|
|
53 2.000000 2.000000 -2.000000 0.339234E-02 0.782513E-18
|
|
54 -2.000000 -2.000000 -2.000000 0.335974E-02 0.105046E-17
|
|
55 2.000000 -2.000000 2.000000 0.339234E-02 0.280135E-18
|
|
56 -2.000000 2.000000 -2.000000 0.339234E-02 0.184493E-18
|
|
57 2.000000 2.000000 2.000000 0.335974E-02 -0.597123E-18
|
|
58 -2.000000 -2.000000 2.000000 0.339234E-02 -0.366979E-18
|
|
59 -2.000000 2.000000 2.000000 0.339234E-02 0.168361E-18
|
|
|
|
total cpu time spent up to now is 0.63 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7625 7.3135 7.3135 7.5592
|
|
|
|
! total energy = -14.44868690 Ry
|
|
Harris-Foulkes estimate = -14.44868690 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 = 0.01545460 0.01545460 0.01545460
|
|
atom 2 type 1 force = -0.01545460 -0.01545460 -0.01545460
|
|
|
|
Total force = 0.037856 Total SCF correction = 0.000013
|
|
|
|
Entering Dynamics: iteration = 18
|
|
time = 0.0174 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126572524 -0.126572524 -0.126572524
|
|
Si 0.126572524 0.126572524 0.126572524
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00075161 Ry
|
|
temperature = 79.11323651 K
|
|
Ekin + Etot (const) = -14.44793529 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 0.66 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 = 1.34E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.66 secs
|
|
|
|
total energy = -14.44850349 Ry
|
|
Harris-Foulkes estimate = -14.44850351 Ry
|
|
estimated scf accuracy < 0.00000096 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.20E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.66 secs
|
|
|
|
total energy = -14.44850361 Ry
|
|
Harris-Foulkes estimate = -14.44850358 Ry
|
|
estimated scf accuracy < 0.00000007 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.14E-10, avg # of iterations = 1.0
|
|
52 2.000000 -2.000000 -2.000000 0.339343E-02 0.197632E-17
|
|
53 2.000000 2.000000 -2.000000 0.339343E-02 0.917649E-18
|
|
54 -2.000000 -2.000000 -2.000000 0.335641E-02 0.235763E-17
|
|
55 2.000000 -2.000000 2.000000 0.339343E-02 0.130637E-17
|
|
56 -2.000000 2.000000 -2.000000 0.339343E-02 -0.789492E-18
|
|
57 2.000000 2.000000 2.000000 0.335641E-02 -0.179870E-17
|
|
58 -2.000000 -2.000000 2.000000 0.339343E-02 -0.528953E-18
|
|
59 -2.000000 2.000000 2.000000 0.339343E-02 -0.692992E-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):
|
|
|
|
-4.7628 7.3029 7.3029 7.5809
|
|
|
|
! total energy = -14.44850361 Ry
|
|
Harris-Foulkes estimate = -14.44850361 Ry
|
|
estimated scf accuracy < 2.6E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01743991 0.01743991 0.01743991
|
|
atom 2 type 1 force = -0.01743991 -0.01743991 -0.01743991
|
|
|
|
Total force = 0.042719 Total SCF correction = 0.000011
|
|
|
|
Entering Dynamics: iteration = 19
|
|
time = 0.0184 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126728254 -0.126728254 -0.126728254
|
|
Si 0.126728254 0.126728254 0.126728254
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00056904 Ry
|
|
temperature = 59.89587661 K
|
|
Ekin + Etot (const) = -14.44793458 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 0.69 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 = 9.75E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.69 secs
|
|
|
|
total energy = -14.44832965 Ry
|
|
Harris-Foulkes estimate = -14.44832967 Ry
|
|
estimated scf accuracy < 0.00000070 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.71E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.70 secs
|
|
|
|
total energy = -14.44832974 Ry
|
|
Harris-Foulkes estimate = -14.44832971 Ry
|
|
estimated scf accuracy < 0.00000005 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.64E-10, avg # of iterations = 1.0
|
|
52 2.000000 -2.000000 -2.000000 0.339437E-02 0.959288E-18
|
|
53 2.000000 2.000000 -2.000000 0.339437E-02 0.870724E-18
|
|
54 -2.000000 -2.000000 -2.000000 0.335356E-02 0.176051E-17
|
|
55 2.000000 -2.000000 2.000000 0.339437E-02 -0.684378E-18
|
|
56 -2.000000 2.000000 -2.000000 0.339437E-02 0.107267E-17
|
|
57 2.000000 2.000000 2.000000 0.335356E-02 -0.129704E-17
|
|
58 -2.000000 -2.000000 2.000000 0.339437E-02 -0.414997E-18
|
|
59 -2.000000 2.000000 2.000000 0.339437E-02 0.382209E-18
|
|
|
|
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):
|
|
|
|
-4.7631 7.2938 7.2938 7.5994
|
|
|
|
! total energy = -14.44832974 Ry
|
|
Harris-Foulkes estimate = -14.44832974 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 = 0.01912630 0.01912630 0.01912630
|
|
atom 2 type 1 force = -0.01912630 -0.01912630 -0.01912630
|
|
|
|
Total force = 0.046850 Total SCF correction = 0.000010
|
|
|
|
Entering Dynamics: iteration = 20
|
|
time = 0.0194 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126854627 -0.126854627 -0.126854627
|
|
Si 0.126854627 0.126854627 0.126854627
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00039585 Ry
|
|
temperature = 41.66658298 K
|
|
Ekin + Etot (const) = -14.44793389 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 0.72 secs
|
|
|
|
per-process dynamical memory: 1.5 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.43E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.73 secs
|
|
|
|
total energy = -14.44817681 Ry
|
|
Harris-Foulkes estimate = -14.44817682 Ry
|
|
estimated scf accuracy < 0.00000046 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.75E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.73 secs
|
|
|
|
total energy = -14.44817687 Ry
|
|
Harris-Foulkes estimate = -14.44817686 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.36E-10, avg # of iterations = 1.0
|
|
52 2.000000 -2.000000 -2.000000 0.339513E-02 0.145926E-17
|
|
53 2.000000 2.000000 -2.000000 0.339513E-02 -0.268362E-18
|
|
54 -2.000000 -2.000000 -2.000000 0.335123E-02 0.279049E-17
|
|
55 2.000000 -2.000000 2.000000 0.339513E-02 -0.188559E-18
|
|
56 -2.000000 2.000000 -2.000000 0.339513E-02 0.657910E-18
|
|
57 2.000000 2.000000 2.000000 0.335123E-02 -0.229413E-17
|
|
58 -2.000000 -2.000000 2.000000 0.339513E-02 0.662447E-18
|
|
59 -2.000000 2.000000 2.000000 0.339513E-02 0.170429E-18
|
|
|
|
total cpu time spent up to now is 0.73 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7634 7.2865 7.2865 7.6144
|
|
|
|
! total energy = -14.44817687 Ry
|
|
Harris-Foulkes estimate = -14.44817687 Ry
|
|
estimated scf accuracy < 1.3E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = 0.02048951 0.02048951 0.02048951
|
|
atom 2 type 1 force = -0.02048951 -0.02048951 -0.02048951
|
|
|
|
Total force = 0.050189 Total SCF correction = 0.000008
|
|
|
|
Entering Dynamics: iteration = 21
|
|
time = 0.0203 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126949549 -0.126949549 -0.126949549
|
|
Si 0.126949549 0.126949549 0.126949549
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00024359 Ry
|
|
temperature = 25.63985273 K
|
|
Ekin + Etot (const) = -14.44793328 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 0.75 secs
|
|
|
|
per-process dynamical memory: 1.5 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 1.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.13E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.76 secs
|
|
|
|
total energy = -14.44805510 Ry
|
|
Harris-Foulkes estimate = -14.44805511 Ry
|
|
estimated scf accuracy < 0.00000026 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.21E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.76 secs
|
|
|
|
total energy = -14.44805514 Ry
|
|
Harris-Foulkes estimate = -14.44805513 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.43E-10, avg # of iterations = 1.0
|
|
52 2.000000 -2.000000 -2.000000 0.339571E-02 0.222859E-17
|
|
53 2.000000 2.000000 -2.000000 0.339571E-02 -0.109913E-17
|
|
54 -2.000000 -2.000000 -2.000000 0.334947E-02 0.321081E-17
|
|
55 2.000000 -2.000000 2.000000 0.339571E-02 0.135790E-17
|
|
56 -2.000000 2.000000 -2.000000 0.339571E-02 -0.885092E-18
|
|
57 2.000000 2.000000 2.000000 0.334947E-02 -0.282635E-17
|
|
58 -2.000000 -2.000000 2.000000 0.339571E-02 0.156648E-17
|
|
59 -2.000000 2.000000 2.000000 0.339571E-02 -0.894009E-18
|
|
|
|
total cpu time spent up to now is 0.76 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7636 7.2810 7.2810 7.6257
|
|
|
|
! total energy = -14.44805514 Ry
|
|
Harris-Foulkes estimate = -14.44805514 Ry
|
|
estimated scf accuracy < 6.5E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = 0.02151031 0.02151031 0.02151031
|
|
atom 2 type 1 force = -0.02151031 -0.02151031 -0.02151031
|
|
|
|
Total force = 0.052689 Total SCF correction = 0.000006
|
|
|
|
Entering Dynamics: iteration = 22
|
|
time = 0.0213 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.127011454 -0.127011454 -0.127011454
|
|
Si 0.127011454 0.127011454 0.127011454
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00012234 Ry
|
|
temperature = 12.87708250 K
|
|
Ekin + Etot (const) = -14.44793280 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 0.78 secs
|
|
|
|
per-process dynamical memory: 1.5 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 1.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.76E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.79 secs
|
|
|
|
total energy = -14.44797254 Ry
|
|
Harris-Foulkes estimate = -14.44797254 Ry
|
|
estimated scf accuracy < 0.00000011 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.37E-09, avg # of iterations = 2.0
|
|
52 2.000000 -2.000000 -2.000000 0.339609E-02 0.137214E-17
|
|
53 2.000000 2.000000 -2.000000 0.339609E-02 -0.226504E-18
|
|
54 -2.000000 -2.000000 -2.000000 0.334829E-02 0.307656E-17
|
|
55 2.000000 -2.000000 2.000000 0.339609E-02 0.951633E-18
|
|
56 -2.000000 2.000000 -2.000000 0.339609E-02 -0.612134E-18
|
|
57 2.000000 2.000000 2.000000 0.334829E-02 -0.246316E-17
|
|
58 -2.000000 -2.000000 2.000000 0.339609E-02 0.703680E-18
|
|
59 -2.000000 2.000000 2.000000 0.339609E-02 0.146952E-18
|
|
|
|
total cpu time spent up to now is 0.79 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7638 7.2774 7.2774 7.6331
|
|
|
|
! total energy = -14.44797255 Ry
|
|
Harris-Foulkes estimate = -14.44797255 Ry
|
|
estimated scf accuracy < 8.3E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = 0.02217859 0.02217859 0.02217859
|
|
atom 2 type 1 force = -0.02217859 -0.02217859 -0.02217859
|
|
|
|
Total force = 0.054326 Total SCF correction = 0.000015
|
|
|
|
Entering Dynamics: iteration = 23
|
|
time = 0.0223 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.127039316 -0.127039316 -0.127039316
|
|
Si 0.127039316 0.127039316 0.127039316
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00004008 Ry
|
|
temperature = 4.21902096 K
|
|
Ekin + Etot (const) = -14.44793247 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 0.82 secs
|
|
|
|
per-process dynamical memory: 1.5 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 1.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.51E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.82 secs
|
|
|
|
total energy = -14.44793456 Ry
|
|
Harris-Foulkes estimate = -14.44793456 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.74E-10, avg # of iterations = 2.0
|
|
52 2.000000 -2.000000 -2.000000 0.339626E-02 0.102977E-17
|
|
53 2.000000 2.000000 -2.000000 0.339626E-02 -0.692916E-18
|
|
54 -2.000000 -2.000000 -2.000000 0.334780E-02 0.163147E-17
|
|
55 2.000000 -2.000000 2.000000 0.339626E-02 0.434139E-19
|
|
56 -2.000000 2.000000 -2.000000 0.339626E-02 0.381866E-18
|
|
57 2.000000 2.000000 2.000000 0.334780E-02 -0.103832E-17
|
|
58 -2.000000 -2.000000 2.000000 0.339626E-02 0.890104E-18
|
|
59 -2.000000 2.000000 2.000000 0.339626E-02 0.376461E-18
|
|
|
|
total cpu time spent up to now is 0.82 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7638 7.2758 7.2758 7.6364
|
|
|
|
! total energy = -14.44793457 Ry
|
|
Harris-Foulkes estimate = -14.44793457 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 = 0.02247424 0.02247424 0.02247424
|
|
atom 2 type 1 force = -0.02247424 -0.02247424 -0.02247424
|
|
|
|
Total force = 0.055050 Total SCF correction = 0.000007
|
|
|
|
Entering Dynamics: iteration = 24
|
|
time = 0.0232 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.127032682 -0.127032682 -0.127032682
|
|
Si 0.127032682 0.127032682 0.127032682
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00000224 Ry
|
|
temperature = 0.23593460 K
|
|
Ekin + Etot (const) = -14.44793232 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 0.85 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 = 2.09E-11, avg # of iterations = 2.0
|
|
52 2.000000 -2.000000 -2.000000 0.339621E-02 0.117248E-17
|
|
53 2.000000 2.000000 -2.000000 0.339621E-02 -0.662034E-18
|
|
54 -2.000000 -2.000000 -2.000000 0.334798E-02 0.173843E-17
|
|
55 2.000000 -2.000000 2.000000 0.339621E-02 0.191346E-17
|
|
56 -2.000000 2.000000 -2.000000 0.339621E-02 -0.151053E-17
|
|
57 2.000000 2.000000 2.000000 0.334798E-02 -0.129171E-17
|
|
58 -2.000000 -2.000000 2.000000 0.339621E-02 0.106143E-17
|
|
59 -2.000000 2.000000 2.000000 0.339621E-02 0.497376E-18
|
|
|
|
total cpu time spent up to now is 0.85 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 = -14.44794366 Ry
|
|
Harris-Foulkes estimate = -14.44794366 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 = 0.02240009 0.02240009 0.02240009
|
|
atom 2 type 1 force = -0.02240009 -0.02240009 -0.02240009
|
|
|
|
Total force = 0.054869 Total SCF correction = 0.000013
|
|
|
|
Entering Dynamics: iteration = 25
|
|
time = 0.0242 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126991665 -0.126991665 -0.126991665
|
|
Si 0.126991665 0.126991665 0.126991665
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00001129 Ry
|
|
temperature = 1.18884746 K
|
|
Ekin + Etot (const) = -14.44793236 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 0.88 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 = 7.42E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.88 secs
|
|
|
|
total energy = -14.44799922 Ry
|
|
Harris-Foulkes estimate = -14.44799922 Ry
|
|
estimated scf accuracy < 0.00000005 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.75E-10, avg # of iterations = 2.0
|
|
52 2.000000 -2.000000 -2.000000 0.339597E-02 0.140647E-17
|
|
53 2.000000 2.000000 -2.000000 0.339597E-02 -0.113685E-17
|
|
54 -2.000000 -2.000000 -2.000000 0.334874E-02 0.305158E-17
|
|
55 2.000000 -2.000000 2.000000 0.339597E-02 0.801014E-18
|
|
56 -2.000000 2.000000 -2.000000 0.339597E-02 -0.437435E-18
|
|
57 2.000000 2.000000 2.000000 0.334874E-02 -0.249663E-17
|
|
58 -2.000000 -2.000000 2.000000 0.339597E-02 0.154093E-17
|
|
59 -2.000000 2.000000 2.000000 0.339597E-02 0.974370E-19
|
|
|
|
total cpu time spent up to now is 0.88 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7637 7.2786 7.2786 7.6306
|
|
|
|
! total energy = -14.44799923 Ry
|
|
Harris-Foulkes estimate = -14.44799922 Ry
|
|
estimated scf accuracy < 3.6E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = 0.02195614 0.02195614 0.02195614
|
|
atom 2 type 1 force = -0.02195614 -0.02195614 -0.02195614
|
|
|
|
Total force = 0.053781 Total SCF correction = 0.000011
|
|
|
|
Entering Dynamics: iteration = 26
|
|
time = 0.0252 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126916946 -0.126916946 -0.126916946
|
|
Si 0.126916946 0.126916946 0.126916946
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00006663 Ry
|
|
temperature = 7.01306918 K
|
|
Ekin + Etot (const) = -14.44793260 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 0.91 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 = 2.56E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.91 secs
|
|
|
|
total energy = -14.44809760 Ry
|
|
Harris-Foulkes estimate = -14.44809760 Ry
|
|
estimated scf accuracy < 0.00000016 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.99E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.91 secs
|
|
|
|
total energy = -14.44809762 Ry
|
|
Harris-Foulkes estimate = -14.44809761 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.50E-10, avg # of iterations = 1.0
|
|
52 2.000000 -2.000000 -2.000000 0.339552E-02 0.200724E-17
|
|
53 2.000000 2.000000 -2.000000 0.339552E-02 0.944266E-18
|
|
54 -2.000000 -2.000000 -2.000000 0.335012E-02 0.273988E-17
|
|
55 2.000000 -2.000000 2.000000 0.339552E-02 0.990080E-19
|
|
56 -2.000000 2.000000 -2.000000 0.339552E-02 0.437863E-18
|
|
57 2.000000 2.000000 2.000000 0.335012E-02 -0.228391E-17
|
|
58 -2.000000 -2.000000 2.000000 0.339552E-02 -0.558956E-18
|
|
59 -2.000000 2.000000 2.000000 0.339552E-02 -0.585914E-18
|
|
|
|
total cpu time spent up to now is 0.91 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7635 7.2830 7.2830 7.6218
|
|
|
|
! total energy = -14.44809762 Ry
|
|
Harris-Foulkes estimate = -14.44809762 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 = 0.02115507 0.02115507 0.02115507
|
|
atom 2 type 1 force = -0.02115507 -0.02115507 -0.02115507
|
|
|
|
Total force = 0.051819 Total SCF correction = 0.000005
|
|
|
|
Entering Dynamics: iteration = 27
|
|
time = 0.0261 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126809756 -0.126809756 -0.126809756
|
|
Si 0.126809756 0.126809756 0.126809756
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00016460 Ry
|
|
temperature = 17.32532249 K
|
|
Ekin + Etot (const) = -14.44793302 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 0.94 secs
|
|
|
|
per-process dynamical memory: 1.5 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.64E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.94 secs
|
|
|
|
total energy = -14.44823231 Ry
|
|
Harris-Foulkes estimate = -14.44823232 Ry
|
|
estimated scf accuracy < 0.00000033 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.17E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.95 secs
|
|
|
|
total energy = -14.44823236 Ry
|
|
Harris-Foulkes estimate = -14.44823234 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.18E-10, avg # of iterations = 1.0
|
|
52 2.000000 -2.000000 -2.000000 0.339487E-02 0.171030E-17
|
|
53 2.000000 2.000000 -2.000000 0.339487E-02 0.664404E-18
|
|
54 -2.000000 -2.000000 -2.000000 0.335212E-02 0.778775E-18
|
|
55 2.000000 -2.000000 2.000000 0.339487E-02 0.184503E-17
|
|
56 -2.000000 2.000000 -2.000000 0.339487E-02 -0.138513E-17
|
|
57 2.000000 2.000000 2.000000 0.335212E-02 -0.362742E-18
|
|
58 -2.000000 -2.000000 2.000000 0.339487E-02 -0.303178E-18
|
|
59 -2.000000 2.000000 2.000000 0.339487E-02 -0.324417E-18
|
|
|
|
total cpu time spent up to now is 0.95 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7633 7.2892 7.2892 7.6090
|
|
|
|
! total energy = -14.44823236 Ry
|
|
Harris-Foulkes estimate = -14.44823236 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 = 0.01999943 0.01999943 0.01999943
|
|
atom 2 type 1 force = -0.01999943 -0.01999943 -0.01999943
|
|
|
|
Total force = 0.048988 Total SCF correction = 0.000007
|
|
|
|
Entering Dynamics: iteration = 28
|
|
time = 0.0271 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126671868 -0.126671868 -0.126671868
|
|
Si 0.126671868 0.126671868 0.126671868
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00029876 Ry
|
|
temperature = 31.44737966 K
|
|
Ekin + Etot (const) = -14.44793359 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 0.97 secs
|
|
|
|
per-process dynamical memory: 1.5 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.67E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.98 secs
|
|
|
|
total energy = -14.44839448 Ry
|
|
Harris-Foulkes estimate = -14.44839449 Ry
|
|
estimated scf accuracy < 0.00000055 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.85E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.98 secs
|
|
|
|
total energy = -14.44839455 Ry
|
|
Harris-Foulkes estimate = -14.44839453 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.19E-10, avg # of iterations = 1.0
|
|
52 2.000000 -2.000000 -2.000000 0.339404E-02 0.123848E-17
|
|
53 2.000000 2.000000 -2.000000 0.339404E-02 -0.308685E-19
|
|
54 -2.000000 -2.000000 -2.000000 0.335468E-02 0.144257E-17
|
|
55 2.000000 -2.000000 2.000000 0.339404E-02 0.430028E-18
|
|
56 -2.000000 2.000000 -2.000000 0.339404E-02 -0.529108E-19
|
|
57 2.000000 2.000000 2.000000 0.335468E-02 -0.894074E-18
|
|
58 -2.000000 -2.000000 2.000000 0.339404E-02 0.559196E-18
|
|
59 -2.000000 2.000000 2.000000 0.339404E-02 -0.105757E-18
|
|
|
|
total cpu time spent up to now is 0.98 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7630 7.2972 7.2972 7.5926
|
|
|
|
! total energy = -14.44839455 Ry
|
|
Harris-Foulkes estimate = -14.44839455 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 = 0.01850847 0.01850847 0.01850847
|
|
atom 2 type 1 force = -0.01850847 -0.01850847 -0.01850847
|
|
|
|
Total force = 0.045336 Total SCF correction = 0.000009
|
|
|
|
Entering Dynamics: iteration = 29
|
|
time = 0.0281 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126505570 -0.126505570 -0.126505570
|
|
Si 0.126505570 0.126505570 0.126505570
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00046025 Ry
|
|
temperature = 48.44534680 K
|
|
Ekin + Etot (const) = -14.44793430 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 1.00 secs
|
|
|
|
per-process dynamical memory: 1.5 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.11E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.01 secs
|
|
|
|
total energy = -14.44857333 Ry
|
|
Harris-Foulkes estimate = -14.44857334 Ry
|
|
estimated scf accuracy < 0.00000080 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.94E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.01 secs
|
|
|
|
total energy = -14.44857343 Ry
|
|
Harris-Foulkes estimate = -14.44857340 Ry
|
|
estimated scf accuracy < 0.00000006 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.58E-10, avg # of iterations = 1.0
|
|
52 2.000000 -2.000000 -2.000000 0.339304E-02 0.821933E-18
|
|
53 2.000000 2.000000 -2.000000 0.339304E-02 -0.431373E-18
|
|
54 -2.000000 -2.000000 -2.000000 0.335773E-02 0.932524E-18
|
|
55 2.000000 -2.000000 2.000000 0.339304E-02 0.514173E-18
|
|
56 -2.000000 2.000000 -2.000000 0.339304E-02 -0.888929E-19
|
|
57 2.000000 2.000000 2.000000 0.335773E-02 -0.415306E-18
|
|
58 -2.000000 -2.000000 2.000000 0.339304E-02 0.928384E-18
|
|
59 -2.000000 2.000000 2.000000 0.339304E-02 0.742655E-18
|
|
|
|
total cpu time spent up to now is 1.01 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7627 7.3068 7.3068 7.5728
|
|
|
|
! total energy = -14.44857343 Ry
|
|
Harris-Foulkes estimate = -14.44857343 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 = 0.01670328 0.01670328 0.01670328
|
|
atom 2 type 1 force = -0.01670328 -0.01670328 -0.01670328
|
|
|
|
Total force = 0.040915 Total SCF correction = 0.000010
|
|
|
|
Entering Dynamics: iteration = 30
|
|
time = 0.0290 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126313633 -0.126313633 -0.126313633
|
|
Si 0.126313633 0.126313633 0.126313633
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00063834 Ry
|
|
temperature = 67.19039515 K
|
|
Ekin + Etot (const) = -14.44793509 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 1.04 secs
|
|
|
|
per-process dynamical memory: 1.5 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.48E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.04 secs
|
|
|
|
total energy = -14.44875691 Ry
|
|
Harris-Foulkes estimate = -14.44875693 Ry
|
|
estimated scf accuracy < 0.00000106 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.32E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.04 secs
|
|
|
|
total energy = -14.44875704 Ry
|
|
Harris-Foulkes estimate = -14.44875700 Ry
|
|
estimated scf accuracy < 0.00000008 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.01E-09, avg # of iterations = 1.0
|
|
52 2.000000 -2.000000 -2.000000 0.339189E-02 0.795330E-18
|
|
53 2.000000 2.000000 -2.000000 0.339189E-02 -0.422230E-18
|
|
54 -2.000000 -2.000000 -2.000000 0.336123E-02 0.691539E-18
|
|
55 2.000000 -2.000000 2.000000 0.339189E-02 -0.761666E-18
|
|
56 -2.000000 2.000000 -2.000000 0.339189E-02 0.109534E-17
|
|
57 2.000000 2.000000 2.000000 0.336123E-02 -0.296951E-18
|
|
58 -2.000000 -2.000000 2.000000 0.339189E-02 0.927639E-18
|
|
59 -2.000000 2.000000 2.000000 0.339189E-02 0.584209E-18
|
|
|
|
total cpu time spent up to now is 1.05 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 = -14.44875704 Ry
|
|
Harris-Foulkes estimate = -14.44875704 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 = 0.01461011 0.01461011 0.01461011
|
|
atom 2 type 1 force = -0.01461011 -0.01461011 -0.01461011
|
|
|
|
Total force = 0.035787 Total SCF correction = 0.000012
|
|
|
|
Entering Dynamics: iteration = 31
|
|
time = 0.0300 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126099271 -0.126099271 -0.126099271
|
|
Si 0.126099271 0.126099271 0.126099271
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00082112 Ry
|
|
temperature = 86.42978605 K
|
|
Ekin + Etot (const) = -14.44793592 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 1.07 secs
|
|
|
|
per-process dynamical memory: 1.5 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.85E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.07 secs
|
|
|
|
total energy = -14.44893287 Ry
|
|
Harris-Foulkes estimate = -14.44893289 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 1.08 secs
|
|
|
|
total energy = -14.44893303 Ry
|
|
Harris-Foulkes estimate = -14.44893298 Ry
|
|
estimated scf accuracy < 0.00000010 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.27E-09, avg # of iterations = 1.0
|
|
52 2.000000 -2.000000 -2.000000 0.339062E-02 0.140737E-17
|
|
53 2.000000 2.000000 -2.000000 0.339062E-02 -0.224318E-18
|
|
54 -2.000000 -2.000000 -2.000000 0.336510E-02 0.773050E-18
|
|
55 2.000000 -2.000000 2.000000 0.339062E-02 0.223158E-18
|
|
56 -2.000000 2.000000 -2.000000 0.339062E-02 0.316075E-18
|
|
57 2.000000 2.000000 2.000000 0.336510E-02 -0.214713E-18
|
|
58 -2.000000 -2.000000 2.000000 0.339062E-02 0.654721E-18
|
|
59 -2.000000 2.000000 2.000000 0.339062E-02 -0.110178E-18
|
|
|
|
total cpu time spent up to now is 1.08 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 = -14.44893304 Ry
|
|
Harris-Foulkes estimate = -14.44893303 Ry
|
|
estimated scf accuracy < 3.6E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01225991 0.01225991 0.01225991
|
|
atom 2 type 1 force = -0.01225991 -0.01225991 -0.01225991
|
|
|
|
Total force = 0.030031 Total SCF correction = 0.000013
|
|
|
|
Entering Dynamics: iteration = 32
|
|
time = 0.0310 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.125866091 -0.125866091 -0.125866091
|
|
Si 0.125866091 0.125866091 0.125866091
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00099629 Ry
|
|
temperature = 104.86762295 K
|
|
Ekin + Etot (const) = -14.44793675 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 1.10 secs
|
|
|
|
per-process dynamical memory: 1.5 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.98E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 1.11 secs
|
|
|
|
total energy = -14.44908923 Ry
|
|
Harris-Foulkes estimate = -14.44908926 Ry
|
|
estimated scf accuracy < 0.00000156 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.95E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.11 secs
|
|
|
|
total energy = -14.44908943 Ry
|
|
Harris-Foulkes estimate = -14.44908938 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 0.338925E-02 0.166628E-17
|
|
53 2.000000 2.000000 -2.000000 0.338925E-02 0.374534E-18
|
|
54 -2.000000 -2.000000 -2.000000 0.336926E-02 0.161350E-17
|
|
55 2.000000 -2.000000 2.000000 0.338925E-02 0.726409E-18
|
|
56 -2.000000 2.000000 -2.000000 0.338925E-02 -0.437435E-18
|
|
57 2.000000 2.000000 2.000000 0.336926E-02 -0.116341E-17
|
|
58 -2.000000 -2.000000 2.000000 0.338925E-02 0.974390E-19
|
|
59 -2.000000 2.000000 2.000000 0.338925E-02 -0.204989E-18
|
|
|
|
total cpu time spent up to now is 1.11 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 = -14.44908944 Ry
|
|
Harris-Foulkes estimate = -14.44908943 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 = 0.00968863 0.00968863 0.00968863
|
|
atom 2 type 1 force = -0.00968863 -0.00968863 -0.00968863
|
|
|
|
Total force = 0.023732 Total SCF correction = 0.000014
|
|
|
|
Entering Dynamics: iteration = 33
|
|
time = 0.0319 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.125618039 -0.125618039 -0.125618039
|
|
Si 0.125618039 0.125618039 0.125618039
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00115193 Ry
|
|
temperature = 121.25015770 K
|
|
Ekin + Etot (const) = -14.44793751 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 1.13 secs
|
|
|
|
per-process dynamical memory: 1.5 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.24E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 1.14 secs
|
|
|
|
total energy = -14.44921525 Ry
|
|
Harris-Foulkes estimate = -14.44921528 Ry
|
|
estimated scf accuracy < 0.00000177 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.21E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.14 secs
|
|
|
|
total energy = -14.44921548 Ry
|
|
Harris-Foulkes estimate = -14.44921541 Ry
|
|
estimated scf accuracy < 0.00000014 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.72E-09, avg # of iterations = 1.0
|
|
52 2.000000 -2.000000 -2.000000 0.338781E-02 0.193318E-17
|
|
53 2.000000 2.000000 -2.000000 0.338781E-02 0.421218E-18
|
|
54 -2.000000 -2.000000 -2.000000 0.337364E-02 0.265349E-17
|
|
55 2.000000 -2.000000 2.000000 0.338781E-02 0.727817E-18
|
|
56 -2.000000 2.000000 -2.000000 0.338781E-02 -0.118702E-18
|
|
57 2.000000 2.000000 2.000000 0.337364E-02 -0.225390E-17
|
|
58 -2.000000 -2.000000 2.000000 0.338781E-02 0.776103E-19
|
|
59 -2.000000 2.000000 2.000000 0.338781E-02 -0.547695E-18
|
|
|
|
total cpu time spent up to now is 1.14 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7615 7.3586 7.3586 7.4677
|
|
|
|
! total energy = -14.44921548 Ry
|
|
Harris-Foulkes estimate = -14.44921548 Ry
|
|
estimated scf accuracy < 4.9E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00693536 0.00693536 0.00693536
|
|
atom 2 type 1 force = -0.00693536 -0.00693536 -0.00693536
|
|
|
|
Total force = 0.016988 Total SCF correction = 0.000015
|
|
|
|
Entering Dynamics: iteration = 34
|
|
time = 0.0329 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.125359342 -0.125359342 -0.125359342
|
|
Si 0.125359342 0.125359342 0.125359342
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00127733 Ry
|
|
temperature = 134.44940340 K
|
|
Ekin + Etot (const) = -14.44793815 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 1.17 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 = 2.44E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 1.17 secs
|
|
|
|
total energy = -14.44930210 Ry
|
|
Harris-Foulkes estimate = -14.44930212 Ry
|
|
estimated scf accuracy < 0.00000192 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.39E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.17 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 = 1.88E-09, avg # of iterations = 1.0
|
|
52 2.000000 -2.000000 -2.000000 0.338631E-02 0.240023E-17
|
|
53 2.000000 2.000000 -2.000000 0.338631E-02 -0.107801E-18
|
|
54 -2.000000 -2.000000 -2.000000 0.337815E-02 0.294260E-17
|
|
55 2.000000 -2.000000 2.000000 0.338631E-02 0.114678E-18
|
|
56 -2.000000 2.000000 -2.000000 0.338631E-02 0.457450E-18
|
|
57 2.000000 2.000000 2.000000 0.337815E-02 -0.241393E-17
|
|
58 -2.000000 -2.000000 2.000000 0.338631E-02 0.557359E-18
|
|
59 -2.000000 2.000000 2.000000 0.338631E-02 -0.731976E-18
|
|
|
|
total cpu time spent up to now is 1.18 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 < 5.3E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00404429 0.00404429 0.00404429
|
|
atom 2 type 1 force = -0.00404429 -0.00404429 -0.00404429
|
|
|
|
Total force = 0.009906 Total SCF correction = 0.000015
|
|
|
|
Entering Dynamics: iteration = 35
|
|
time = 0.0339 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.125094437 -0.125094437 -0.125094437
|
|
Si 0.125094437 0.125094437 0.125094437
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00136370 Ry
|
|
temperature = 143.54096939 K
|
|
Ekin + Etot (const) = -14.44793864 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 1.20 secs
|
|
|
|
per-process dynamical memory: 1.5 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.55E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 1.20 secs
|
|
|
|
total energy = -14.44934353 Ry
|
|
Harris-Foulkes estimate = -14.44934355 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 1.21 secs
|
|
|
|
total energy = -14.44934379 Ry
|
|
Harris-Foulkes estimate = -14.44934371 Ry
|
|
estimated scf accuracy < 0.00000016 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.99E-09, avg # of iterations = 1.0
|
|
52 2.000000 -2.000000 -2.000000 0.338480E-02 0.189200E-17
|
|
53 2.000000 2.000000 -2.000000 0.338480E-02 0.122750E-17
|
|
54 -2.000000 -2.000000 -2.000000 0.338271E-02 0.258249E-17
|
|
55 2.000000 -2.000000 2.000000 0.338480E-02 -0.635558E-18
|
|
56 -2.000000 2.000000 -2.000000 0.338480E-02 0.118424E-17
|
|
57 2.000000 2.000000 2.000000 0.338271E-02 -0.207703E-17
|
|
58 -2.000000 -2.000000 2.000000 0.338480E-02 -0.651023E-18
|
|
59 -2.000000 2.000000 2.000000 0.338480E-02 -0.441475E-18
|
|
|
|
total cpu time spent up to now is 1.21 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7612 7.3893 7.3893 7.4059
|
|
|
|
! total energy = -14.44934379 Ry
|
|
Harris-Foulkes estimate = -14.44934379 Ry
|
|
estimated scf accuracy < 5.5E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00106275 0.00106275 0.00106275
|
|
atom 2 type 1 force = -0.00106275 -0.00106275 -0.00106275
|
|
|
|
Total force = 0.002603 Total SCF correction = 0.000015
|
|
|
|
Entering Dynamics: iteration = 36
|
|
time = 0.0348 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.124827900 -0.124827900 -0.124827900
|
|
Si 0.124827900 0.124827900 0.124827900
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00140484 Ry
|
|
temperature = 147.87113924 K
|
|
Ekin + Etot (const) = -14.44793895 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 1.23 secs
|
|
|
|
per-process dynamical memory: 1.5 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.58E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 1.24 secs
|
|
|
|
total energy = -14.44933636 Ry
|
|
Harris-Foulkes estimate = -14.44933637 Ry
|
|
estimated scf accuracy < 0.00000202 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.53E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.24 secs
|
|
|
|
total energy = -14.44933662 Ry
|
|
Harris-Foulkes estimate = -14.44933655 Ry
|
|
estimated scf accuracy < 0.00000016 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.02E-09, avg # of iterations = 1.0
|
|
52 2.000000 -2.000000 -2.000000 0.338329E-02 0.110535E-17
|
|
53 2.000000 2.000000 -2.000000 0.338329E-02 0.339832E-18
|
|
54 -2.000000 -2.000000 -2.000000 0.338724E-02 0.280146E-17
|
|
55 2.000000 -2.000000 2.000000 0.338329E-02 0.143105E-18
|
|
56 -2.000000 2.000000 -2.000000 0.338329E-02 0.417848E-18
|
|
57 2.000000 2.000000 2.000000 0.338724E-02 -0.224973E-17
|
|
58 -2.000000 -2.000000 2.000000 0.338329E-02 0.507347E-20
|
|
59 -2.000000 2.000000 2.000000 0.338329E-02 -0.667970E-20
|
|
|
|
total cpu time spent up to now is 1.24 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7612 7.3746 7.4050 7.4050
|
|
|
|
! total energy = -14.44933663 Ry
|
|
Harris-Foulkes estimate = -14.44933662 Ry
|
|
estimated scf accuracy < 5.5E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00195901 -0.00195901 -0.00195901
|
|
atom 2 type 1 force = 0.00195901 0.00195901 0.00195901
|
|
|
|
Total force = 0.004799 Total SCF correction = 0.000015
|
|
|
|
Entering Dynamics: iteration = 37
|
|
time = 0.0358 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.124564371 -0.124564371 -0.124564371
|
|
Si 0.124564371 0.124564371 0.124564371
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00139758 Ry
|
|
temperature = 147.10656623 K
|
|
Ekin + Etot (const) = -14.44793905 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 1.26 secs
|
|
|
|
per-process dynamical memory: 1.5 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.52E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 1.27 secs
|
|
|
|
total energy = -14.44928074 Ry
|
|
Harris-Foulkes estimate = -14.44928074 Ry
|
|
estimated scf accuracy < 0.00000197 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.47E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.27 secs
|
|
|
|
total energy = -14.44928099 Ry
|
|
Harris-Foulkes estimate = -14.44928092 Ry
|
|
estimated scf accuracy < 0.00000016 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.98E-09, avg # of iterations = 1.0
|
|
52 2.000000 -2.000000 -2.000000 0.338181E-02 0.191742E-17
|
|
53 2.000000 2.000000 -2.000000 0.338181E-02 0.238345E-18
|
|
54 -2.000000 -2.000000 -2.000000 0.339165E-02 0.220794E-17
|
|
55 2.000000 -2.000000 2.000000 0.338181E-02 -0.421214E-18
|
|
56 -2.000000 2.000000 -2.000000 0.338181E-02 0.973985E-18
|
|
57 2.000000 2.000000 2.000000 0.339165E-02 -0.170585E-17
|
|
58 -2.000000 -2.000000 2.000000 0.338181E-02 0.130718E-18
|
|
59 -2.000000 2.000000 2.000000 0.338181E-02 -0.870733E-18
|
|
|
|
total cpu time spent up to now is 1.27 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7614 7.3436 7.4206 7.4206
|
|
|
|
! total energy = -14.44928100 Ry
|
|
Harris-Foulkes estimate = -14.44928099 Ry
|
|
estimated scf accuracy < 5.4E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00496858 -0.00496858 -0.00496858
|
|
atom 2 type 1 force = 0.00496858 0.00496858 0.00496858
|
|
|
|
Total force = 0.012170 Total SCF correction = 0.000015
|
|
|
|
Entering Dynamics: iteration = 38
|
|
time = 0.0368 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.124308468 -0.124308468 -0.124308468
|
|
Si 0.124308468 0.124308468 0.124308468
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00134207 Ry
|
|
temperature = 141.26366509 K
|
|
Ekin + Etot (const) = -14.44793893 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 1.30 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 = 2.37E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 1.30 secs
|
|
|
|
total energy = -14.44918020 Ry
|
|
Harris-Foulkes estimate = -14.44918020 Ry
|
|
estimated scf accuracy < 0.00000186 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.32E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.30 secs
|
|
|
|
total energy = -14.44918044 Ry
|
|
Harris-Foulkes estimate = -14.44918037 Ry
|
|
estimated scf accuracy < 0.00000015 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.88E-09, avg # of iterations = 1.0
|
|
52 2.000000 -2.000000 -2.000000 0.338039E-02 0.176445E-17
|
|
53 2.000000 2.000000 -2.000000 0.338039E-02 -0.181030E-18
|
|
54 -2.000000 -2.000000 -2.000000 0.339588E-02 0.197242E-17
|
|
55 2.000000 -2.000000 2.000000 0.338039E-02 0.521604E-18
|
|
56 -2.000000 2.000000 -2.000000 0.338039E-02 -0.164477E-18
|
|
57 2.000000 2.000000 2.000000 0.339588E-02 -0.142657E-17
|
|
58 -2.000000 -2.000000 2.000000 0.338039E-02 0.607459E-18
|
|
59 -2.000000 2.000000 2.000000 0.338039E-02 -0.448304E-18
|
|
|
|
total cpu time spent up to now is 1.31 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 = -14.44918045 Ry
|
|
Harris-Foulkes estimate = -14.44918044 Ry
|
|
estimated scf accuracy < 5.0E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00791220 -0.00791220 -0.00791220
|
|
atom 2 type 1 force = 0.00791220 0.00791220 0.00791220
|
|
|
|
Total force = 0.019381 Total SCF correction = 0.000014
|
|
|
|
Entering Dynamics: iteration = 39
|
|
time = 0.0377 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.124064710 -0.124064710 -0.124064710
|
|
Si 0.124064710 0.124064710 0.124064710
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00124185 Ry
|
|
temperature = 130.71442909 K
|
|
Ekin + Etot (const) = -14.44793860 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 1.33 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 = 2.14E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 1.33 secs
|
|
|
|
total energy = -14.44904151 Ry
|
|
Harris-Foulkes estimate = -14.44904150 Ry
|
|
estimated scf accuracy < 0.00000168 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.10E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.33 secs
|
|
|
|
total energy = -14.44904172 Ry
|
|
Harris-Foulkes estimate = -14.44904166 Ry
|
|
estimated scf accuracy < 0.00000014 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.71E-09, avg # of iterations = 1.0
|
|
52 2.000000 -2.000000 -2.000000 0.337906E-02 0.155951E-17
|
|
53 2.000000 2.000000 -2.000000 0.337906E-02 0.114802E-17
|
|
54 -2.000000 -2.000000 -2.000000 0.339986E-02 0.214542E-17
|
|
55 2.000000 -2.000000 2.000000 0.337906E-02 0.657910E-19
|
|
56 -2.000000 2.000000 -2.000000 0.337906E-02 0.328955E-18
|
|
57 2.000000 2.000000 2.000000 0.339986E-02 -0.168768E-17
|
|
58 -2.000000 -2.000000 2.000000 0.337906E-02 -0.658682E-18
|
|
59 -2.000000 2.000000 2.000000 0.337906E-02 -0.109637E-19
|
|
|
|
total cpu time spent up to now is 1.34 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 = -14.44904173 Ry
|
|
Harris-Foulkes estimate = -14.44904173 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 = -0.01073578 -0.01073578 -0.01073578
|
|
atom 2 type 1 force = 0.01073578 0.01073578 0.01073578
|
|
|
|
Total force = 0.026297 Total SCF correction = 0.000013
|
|
|
|
Entering Dynamics: iteration = 40
|
|
time = 0.0387 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123837431 -0.123837431 -0.123837431
|
|
Si 0.123837431 0.123837431 0.123837431
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00110364 Ry
|
|
temperature = 116.16717388 K
|
|
Ekin + Etot (const) = -14.44793809 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 1.36 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 = 1.86E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 1.36 secs
|
|
|
|
total energy = -14.44887420 Ry
|
|
Harris-Foulkes estimate = -14.44887419 Ry
|
|
estimated scf accuracy < 0.00000146 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.82E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.37 secs
|
|
|
|
total energy = -14.44887438 Ry
|
|
Harris-Foulkes estimate = -14.44887433 Ry
|
|
estimated scf accuracy < 0.00000012 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.49E-09, avg # of iterations = 1.0
|
|
52 2.000000 -2.000000 -2.000000 0.337782E-02 0.220838E-17
|
|
53 2.000000 2.000000 -2.000000 0.337782E-02 0.130773E-17
|
|
54 -2.000000 -2.000000 -2.000000 0.340351E-02 0.233844E-17
|
|
55 2.000000 -2.000000 2.000000 0.337782E-02 0.539958E-18
|
|
56 -2.000000 2.000000 -2.000000 0.337782E-02 -0.134669E-18
|
|
57 2.000000 2.000000 2.000000 0.340351E-02 -0.174780E-17
|
|
58 -2.000000 -2.000000 2.000000 0.337782E-02 -0.925983E-18
|
|
59 -2.000000 2.000000 2.000000 0.337782E-02 -0.698163E-18
|
|
|
|
total cpu time spent up to now is 1.37 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 = -14.44887439 Ry
|
|
Harris-Foulkes estimate = -14.44887439 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 = -0.01338598 -0.01338598 -0.01338598
|
|
atom 2 type 1 force = 0.01338598 0.01338598 0.01338598
|
|
|
|
Total force = 0.032789 Total SCF correction = 0.000012
|
|
|
|
Entering Dynamics: iteration = 41
|
|
time = 0.0397 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123630698 -0.123630698 -0.123630698
|
|
Si 0.123630698 0.123630698 0.123630698
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00093696 Ry
|
|
temperature = 98.62246365 K
|
|
Ekin + Etot (const) = -14.44793743 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 1.39 secs
|
|
|
|
per-process dynamical memory: 1.5 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.69E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.40 secs
|
|
|
|
total energy = -14.44868997 Ry
|
|
Harris-Foulkes estimate = -14.44868995 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 1.40 secs
|
|
|
|
total energy = -14.44869012 Ry
|
|
Harris-Foulkes estimate = -14.44869007 Ry
|
|
estimated scf accuracy < 0.00000010 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.23E-09, avg # of iterations = 1.0
|
|
52 2.000000 -2.000000 -2.000000 0.337671E-02 0.225988E-17
|
|
53 2.000000 2.000000 -2.000000 0.337671E-02 0.101387E-17
|
|
54 -2.000000 -2.000000 -2.000000 0.340680E-02 0.199978E-17
|
|
55 2.000000 -2.000000 2.000000 0.337671E-02 0.125414E-17
|
|
56 -2.000000 2.000000 -2.000000 0.337671E-02 -0.809507E-18
|
|
57 2.000000 2.000000 2.000000 0.340680E-02 -0.161738E-17
|
|
58 -2.000000 -2.000000 2.000000 0.337671E-02 -0.594935E-18
|
|
59 -2.000000 2.000000 2.000000 0.337671E-02 -0.513435E-18
|
|
|
|
total cpu time spent up to now is 1.40 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7625 7.2344 7.4759 7.4759
|
|
|
|
! total energy = -14.44869012 Ry
|
|
Harris-Foulkes estimate = -14.44869012 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 = -0.01581178 -0.01581178 -0.01581178
|
|
atom 2 type 1 force = 0.01581178 0.01581178 0.01581178
|
|
|
|
Total force = 0.038731 Total SCF correction = 0.000011
|
|
|
|
Entering Dynamics: iteration = 42
|
|
time = 0.0406 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123448236 -0.123448236 -0.123448236
|
|
Si 0.123448236 0.123448236 0.123448236
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00075344 Ry
|
|
temperature = 79.30618345 K
|
|
Ekin + Etot (const) = -14.44793668 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 1.43 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 = 1.32E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.43 secs
|
|
|
|
total energy = -14.44850185 Ry
|
|
Harris-Foulkes estimate = -14.44850183 Ry
|
|
estimated scf accuracy < 0.00000093 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.16E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.44 secs
|
|
|
|
total energy = -14.44850196 Ry
|
|
Harris-Foulkes estimate = -14.44850193 Ry
|
|
estimated scf accuracy < 0.00000008 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.64E-10, avg # of iterations = 1.0
|
|
52 2.000000 -2.000000 -2.000000 0.337574E-02 0.216179E-17
|
|
53 2.000000 2.000000 -2.000000 0.337574E-02 0.112779E-17
|
|
54 -2.000000 -2.000000 -2.000000 0.340967E-02 0.120265E-17
|
|
55 2.000000 -2.000000 2.000000 0.337574E-02 0.100527E-17
|
|
56 -2.000000 2.000000 -2.000000 0.337574E-02 -0.339177E-18
|
|
57 2.000000 2.000000 2.000000 0.340967E-02 -0.764880E-18
|
|
58 -2.000000 -2.000000 2.000000 0.337574E-02 -0.642875E-18
|
|
59 -2.000000 2.000000 2.000000 0.337574E-02 -0.736318E-18
|
|
|
|
total cpu time spent up to now is 1.44 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7628 7.2131 7.4867 7.4867
|
|
|
|
! total energy = -14.44850197 Ry
|
|
Harris-Foulkes estimate = -14.44850197 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 = -0.01796431 -0.01796431 -0.01796431
|
|
atom 2 type 1 force = 0.01796431 0.01796431 0.01796431
|
|
|
|
Total force = 0.044003 Total SCF correction = 0.000010
|
|
|
|
Entering Dynamics: iteration = 43
|
|
time = 0.0416 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123293348 -0.123293348 -0.123293348
|
|
Si 0.123293348 0.123293348 0.123293348
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00056608 Ry
|
|
temperature = 59.58480884 K
|
|
Ekin + Etot (const) = -14.44793588 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 1.46 secs
|
|
|
|
per-process dynamical memory: 1.5 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.49E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.47 secs
|
|
|
|
total energy = -14.44832329 Ry
|
|
Harris-Foulkes estimate = -14.44832327 Ry
|
|
estimated scf accuracy < 0.00000067 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.37E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.47 secs
|
|
|
|
total energy = -14.44832337 Ry
|
|
Harris-Foulkes estimate = -14.44832334 Ry
|
|
estimated scf accuracy < 0.00000006 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.97E-10, avg # of iterations = 1.0
|
|
52 2.000000 -2.000000 -2.000000 0.337492E-02 0.145860E-17
|
|
53 2.000000 2.000000 -2.000000 0.337492E-02 -0.682735E-18
|
|
54 -2.000000 -2.000000 -2.000000 0.341208E-02 0.278272E-17
|
|
55 2.000000 -2.000000 2.000000 0.337492E-02 0.292315E-18
|
|
56 -2.000000 2.000000 -2.000000 0.337492E-02 0.154684E-18
|
|
57 2.000000 2.000000 2.000000 0.341208E-02 -0.229296E-17
|
|
58 -2.000000 -2.000000 2.000000 0.337492E-02 0.116901E-17
|
|
59 -2.000000 2.000000 2.000000 0.337492E-02 -0.160373E-18
|
|
|
|
total cpu time spent up to now is 1.47 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 = -14.44832337 Ry
|
|
Harris-Foulkes estimate = -14.44832337 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 = -0.01980031 -0.01980031 -0.01980031
|
|
atom 2 type 1 force = 0.01980031 0.01980031 0.01980031
|
|
|
|
Total force = 0.048501 Total SCF correction = 0.000008
|
|
|
|
Entering Dynamics: iteration = 44
|
|
time = 0.0426 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123168852 -0.123168852 -0.123168852
|
|
Si 0.123168852 0.123168852 0.123168852
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00038826 Ry
|
|
temperature = 40.86728441 K
|
|
Ekin + Etot (const) = -14.44793511 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 1.50 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 = 6.12E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.50 secs
|
|
|
|
total energy = -14.44816715 Ry
|
|
Harris-Foulkes estimate = -14.44816714 Ry
|
|
estimated scf accuracy < 0.00000043 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.40E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.50 secs
|
|
|
|
total energy = -14.44816720 Ry
|
|
Harris-Foulkes estimate = -14.44816718 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.51E-10, avg # of iterations = 1.0
|
|
52 2.000000 -2.000000 -2.000000 0.337427E-02 0.148158E-17
|
|
53 2.000000 2.000000 -2.000000 0.337427E-02 -0.358162E-18
|
|
54 -2.000000 -2.000000 -2.000000 0.341400E-02 0.111288E-17
|
|
55 2.000000 -2.000000 2.000000 0.337427E-02 0.548772E-18
|
|
56 -2.000000 2.000000 -2.000000 0.337427E-02 -0.134669E-18
|
|
57 2.000000 2.000000 2.000000 0.341400E-02 -0.680253E-18
|
|
58 -2.000000 -2.000000 2.000000 0.337427E-02 0.749181E-18
|
|
59 -2.000000 2.000000 2.000000 0.337427E-02 -0.138349E-18
|
|
|
|
total cpu time spent up to now is 1.51 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 = -14.44816720 Ry
|
|
Harris-Foulkes estimate = -14.44816720 Ry
|
|
estimated scf accuracy < 1.1E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = -0.02128186 -0.02128186 -0.02128186
|
|
atom 2 type 1 force = 0.02128186 0.02128186 0.02128186
|
|
|
|
Total force = 0.052130 Total SCF correction = 0.000007
|
|
|
|
Entering Dynamics: iteration = 45
|
|
time = 0.0435 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123077023 -0.123077023 -0.123077023
|
|
Si 0.123077023 0.123077023 0.123077023
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00023277 Ry
|
|
temperature = 24.50117825 K
|
|
Ekin + Etot (const) = -14.44793443 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 1.53 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 = 1.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.86E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.54 secs
|
|
|
|
total energy = -14.44804475 Ry
|
|
Harris-Foulkes estimate = -14.44804474 Ry
|
|
estimated scf accuracy < 0.00000023 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.91E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.54 secs
|
|
|
|
total energy = -14.44804477 Ry
|
|
Harris-Foulkes estimate = -14.44804476 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.40E-10, avg # of iterations = 1.0
|
|
52 2.000000 -2.000000 -2.000000 0.337379E-02 0.206516E-17
|
|
53 2.000000 2.000000 -2.000000 0.337379E-02 0.297316E-18
|
|
54 -2.000000 -2.000000 -2.000000 0.341540E-02 0.294166E-17
|
|
55 2.000000 -2.000000 2.000000 0.337379E-02 -0.232655E-18
|
|
56 -2.000000 2.000000 -2.000000 0.337379E-02 0.908194E-18
|
|
57 2.000000 2.000000 2.000000 0.341540E-02 -0.248951E-17
|
|
58 -2.000000 -2.000000 2.000000 0.337379E-02 0.928485E-19
|
|
59 -2.000000 2.000000 2.000000 0.337379E-02 -0.392186E-18
|
|
|
|
total cpu time spent up to now is 1.54 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 = -14.44804477 Ry
|
|
Harris-Foulkes estimate = -14.44804477 Ry
|
|
estimated scf accuracy < 5.0E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = -0.02237802 -0.02237802 -0.02237802
|
|
atom 2 type 1 force = 0.02237802 0.02237802 0.02237802
|
|
|
|
Total force = 0.054815 Total SCF correction = 0.000005
|
|
|
|
Entering Dynamics: iteration = 46
|
|
time = 0.0445 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123019542 -0.123019542 -0.123019542
|
|
Si 0.123019542 0.123019542 0.123019542
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00011089 Ry
|
|
temperature = 11.67210458 K
|
|
Ekin + Etot (const) = -14.44793388 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 1.56 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 = 1.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.51E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.57 secs
|
|
|
|
total energy = -14.44796499 Ry
|
|
Harris-Foulkes estimate = -14.44796499 Ry
|
|
estimated scf accuracy < 0.00000009 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.14E-09, avg # of iterations = 2.0
|
|
52 2.000000 -2.000000 -2.000000 0.337349E-02 0.196544E-17
|
|
53 2.000000 2.000000 -2.000000 0.337349E-02 0.456945E-18
|
|
54 -2.000000 -2.000000 -2.000000 0.341630E-02 0.200425E-17
|
|
55 2.000000 -2.000000 2.000000 0.337349E-02 -0.617862E-18
|
|
56 -2.000000 2.000000 -2.000000 0.337349E-02 0.100379E-17
|
|
57 2.000000 2.000000 2.000000 0.341630E-02 -0.151053E-17
|
|
58 -2.000000 -2.000000 2.000000 0.337349E-02 -0.490749E-19
|
|
59 -2.000000 2.000000 2.000000 0.337349E-02 -0.456080E-18
|
|
|
|
total cpu time spent up to now is 1.57 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7639 7.1632 7.5123 7.5123
|
|
|
|
! total energy = -14.44796501 Ry
|
|
Harris-Foulkes estimate = -14.44796500 Ry
|
|
estimated scf accuracy < 7.5E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = -0.02306950 -0.02306950 -0.02306950
|
|
atom 2 type 1 force = 0.02306950 0.02306950 0.02306950
|
|
|
|
Total force = 0.056509 Total SCF correction = 0.000015
|
|
|
|
Entering Dynamics: iteration = 47
|
|
time = 0.0455 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.122997472 -0.122997472 -0.122997472
|
|
Si 0.122997472 0.122997472 0.122997472
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00003148 Ry
|
|
temperature = 3.31327539 K
|
|
Ekin + Etot (const) = -14.44793353 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 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 = 2.20E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.60 secs
|
|
|
|
total energy = -14.44793373 Ry
|
|
Harris-Foulkes estimate = -14.44793373 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.66E-10, avg # of iterations = 2.0
|
|
52 2.000000 -2.000000 -2.000000 0.337337E-02 0.139394E-17
|
|
53 2.000000 2.000000 -2.000000 0.337337E-02 0.171218E-18
|
|
54 -2.000000 -2.000000 -2.000000 0.341662E-02 0.232457E-17
|
|
55 2.000000 -2.000000 2.000000 0.337337E-02 0.414358E-18
|
|
56 -2.000000 2.000000 -2.000000 0.337337E-02 0.590840E-19
|
|
57 2.000000 2.000000 2.000000 0.341662E-02 -0.175258E-17
|
|
58 -2.000000 -2.000000 2.000000 0.337337E-02 0.261324E-18
|
|
59 -2.000000 2.000000 2.000000 0.337337E-02 -0.632081E-19
|
|
|
|
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 7.1607 7.5135 7.5135
|
|
|
|
! total energy = -14.44793374 Ry
|
|
Harris-Foulkes estimate = -14.44793374 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 = -0.02333057 -0.02333057 -0.02333057
|
|
atom 2 type 1 force = 0.02333057 0.02333057 0.02333057
|
|
|
|
Total force = 0.057148 Total SCF correction = 0.000006
|
|
|
|
Entering Dynamics: iteration = 48
|
|
time = 0.0464 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123011213 -0.123011213 -0.123011213
|
|
Si 0.123011213 0.123011213 0.123011213
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00000035 Ry
|
|
temperature = 0.03632057 K
|
|
Ekin + Etot (const) = -14.44793339 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 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 = 8.73E-11, avg # of iterations = 2.0
|
|
52 2.000000 -2.000000 -2.000000 0.337347E-02 0.125016E-17
|
|
53 2.000000 2.000000 -2.000000 0.337347E-02 -0.435404E-18
|
|
54 -2.000000 -2.000000 -2.000000 0.341631E-02 0.255666E-17
|
|
55 2.000000 -2.000000 2.000000 0.337347E-02 -0.135628E-19
|
|
56 -2.000000 2.000000 -2.000000 0.337347E-02 0.447657E-18
|
|
57 2.000000 2.000000 2.000000 0.341631E-02 -0.202197E-17
|
|
58 -2.000000 -2.000000 2.000000 0.337347E-02 0.846441E-18
|
|
59 -2.000000 2.000000 2.000000 0.337347E-02 0.982567E-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):
|
|
|
|
-4.7639 7.1622 7.5128 7.5128
|
|
|
|
! total energy = -14.44795325 Ry
|
|
Harris-Foulkes estimate = -14.44795325 Ry
|
|
estimated scf accuracy < 5.3E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = -0.02316241 -0.02316241 -0.02316241
|
|
atom 2 type 1 force = 0.02316241 0.02316241 0.02316241
|
|
|
|
Total force = 0.056736 Total SCF correction = 0.000024
|
|
|
|
Entering Dynamics: iteration = 49
|
|
time = 0.0474 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123060507 -0.123060507 -0.123060507
|
|
Si 0.123060507 0.123060507 0.123060507
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00001976 Ry
|
|
temperature = 2.08035743 K
|
|
Ekin + Etot (const) = -14.44793348 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 1.65 secs
|
|
|
|
per-process dynamical memory: 1.5 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 1.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.04E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.66 secs
|
|
|
|
total energy = -14.44802209 Ry
|
|
Harris-Foulkes estimate = -14.44802209 Ry
|
|
estimated scf accuracy < 0.00000006 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.86E-10, avg # of iterations = 2.0
|
|
52 2.000000 -2.000000 -2.000000 0.337370E-02 0.654957E-18
|
|
53 2.000000 2.000000 -2.000000 0.337370E-02 -0.181860E-18
|
|
54 -2.000000 -2.000000 -2.000000 0.341560E-02 0.136704E-17
|
|
55 2.000000 -2.000000 2.000000 0.337370E-02 0.438185E-18
|
|
56 -2.000000 2.000000 -2.000000 0.337370E-02 0.657910E-19
|
|
57 2.000000 2.000000 2.000000 0.341560E-02 -0.863627E-18
|
|
58 -2.000000 -2.000000 2.000000 0.337370E-02 0.576724E-18
|
|
59 -2.000000 2.000000 2.000000 0.337370E-02 0.782064E-18
|
|
|
|
total cpu time spent up to now is 1.66 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 = -14.44802210 Ry
|
|
Harris-Foulkes estimate = -14.44802210 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 = -0.02256858 -0.02256858 -0.02256858
|
|
atom 2 type 1 force = 0.02256858 0.02256858 0.02256858
|
|
|
|
Total force = 0.055281 Total SCF correction = 0.000014
|
|
|
|
Entering Dynamics: iteration = 50
|
|
time = 0.0484 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123144443 -0.123144443 -0.123144443
|
|
Si 0.123144443 0.123144443 0.123144443
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00008829 Ry
|
|
temperature = 9.29338727 K
|
|
Ekin + Etot (const) = -14.44793381 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 1.66 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 = 1.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.22E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.67 secs
|
|
|
|
total energy = -14.44813523 Ry
|
|
Harris-Foulkes estimate = -14.44813523 Ry
|
|
estimated scf accuracy < 0.00000019 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.43E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.67 secs
|
|
|
|
total energy = -14.44813526 Ry
|
|
Harris-Foulkes estimate = -14.44813525 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.01E-10, avg # of iterations = 1.0
|
|
52 2.000000 -2.000000 -2.000000 0.337413E-02 0.468417E-18
|
|
53 2.000000 2.000000 -2.000000 0.337413E-02 -0.158750E-18
|
|
54 -2.000000 -2.000000 -2.000000 0.341433E-02 0.324409E-17
|
|
55 2.000000 -2.000000 2.000000 0.337413E-02 -0.326996E-18
|
|
56 -2.000000 2.000000 -2.000000 0.337413E-02 0.572532E-18
|
|
57 2.000000 2.000000 2.000000 0.341433E-02 -0.272555E-17
|
|
58 -2.000000 -2.000000 2.000000 0.337413E-02 0.550741E-18
|
|
59 -2.000000 2.000000 2.000000 0.337413E-02 0.837836E-18
|
|
|
|
total cpu time spent up to now is 1.67 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7636 7.1778 7.5048 7.5048
|
|
|
|
! total energy = -14.44813526 Ry
|
|
Harris-Foulkes estimate = -14.44813526 Ry
|
|
estimated scf accuracy < 4.2E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Ry/au):
|
|
|
|
atom 1 type 1 force = -0.02156841 -0.02156841 -0.02156841
|
|
atom 2 type 1 force = 0.02156841 0.02156841 0.02156841
|
|
|
|
Total force = 0.052832 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 : 1.70s CPU time, 1.88s wall time
|
|
|
|
init_run : 0.02s CPU
|
|
electrons : 0.47s CPU ( 51 calls, 0.009 s avg)
|
|
update_pot : 0.09s 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 : 0.24s CPU ( 195 calls, 0.001 s avg)
|
|
sum_band : 0.06s CPU ( 195 calls, 0.000 s avg)
|
|
v_of_rho : 0.09s CPU ( 196 calls, 0.000 s avg)
|
|
mix_rho : 0.02s CPU ( 195 calls, 0.000 s avg)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.01s CPU ( 391 calls, 0.000 s avg)
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cegterg : 0.23s CPU ( 195 calls, 0.001 s avg)
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Called by *egterg:
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h_psi : 0.18s CPU ( 509 calls, 0.000 s avg)
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g_psi : 0.00s CPU ( 313 calls, 0.000 s avg)
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cdiaghg : 0.03s CPU ( 408 calls, 0.000 s avg)
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Called by h_psi:
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add_vuspsi : 0.00s CPU ( 509 calls, 0.000 s avg)
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General routines
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calbec : 0.00s CPU ( 560 calls, 0.000 s avg)
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cft3 : 0.05s CPU ( 790 calls, 0.000 s avg)
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cft3s : 0.20s CPU ( 4400 calls, 0.000 s avg)
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davcio : 0.00s CPU ( 145 calls, 0.000 s avg)
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