mirror of https://gitlab.com/QEF/q-e.git
4061 lines
129 KiB
Plaintext
4061 lines
129 KiB
Plaintext
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Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:11:11
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Serial version
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Reading input from md-wfc_extrap1.in
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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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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 121 121 31 869 869 113
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bravais-lattice index = 2
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lattice parameter (alat) = 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 ( 1 1 0 0 0 0)
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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 alat)
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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/alat)
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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:
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/home/giannozz/trunk/espresso/test-suite/..//pseudo/Si.pz-vbc.UPF
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MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
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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 found
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Cartesian axes
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site n. atom positions (alat 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/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
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Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15)
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Estimated max dynamical RAM per process > 0.74 MB
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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 randomized atomic wfcs
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total cpu time spent up to now is 0.0 secs
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per-process dynamical memory: 0.7 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 0.0 secs
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total energy = -14.43210225 Ry
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Harris-Foulkes estimate = -14.55434296 Ry
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estimated scf accuracy < 0.32483609 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 0.0 secs
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total energy = -14.44687979 Ry
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Harris-Foulkes estimate = -14.44915621 Ry
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estimated scf accuracy < 0.01104147 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 = 2.0
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total cpu time spent up to now is 0.0 secs
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total energy = -14.44790249 Ry
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Harris-Foulkes estimate = -14.44786986 Ry
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estimated scf accuracy < 0.00019990 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 = 2.50E-06, avg # of iterations = 2.0
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total cpu time spent up to now is 0.0 secs
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total energy = -14.44793341 Ry
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Harris-Foulkes estimate = -14.44793322 Ry
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estimated scf accuracy < 0.00000435 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 = 5.43E-08, avg # of iterations = 4.0
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total cpu time spent up to now is 0.0 secs
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total energy = -14.44793716 Ry
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Harris-Foulkes estimate = -14.44793752 Ry
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estimated scf accuracy < 0.00000145 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 = 1.81E-08, avg # of iterations = 1.0
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total cpu time spent up to now is 0.0 secs
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total energy = -14.44793726 Ry
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Harris-Foulkes estimate = -14.44793727 Ry
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estimated scf accuracy < 0.00000015 Ry
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iteration # 7 ecut= 8.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.91E-09, avg # of iterations = 4.0
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total cpu time spent up to now is 0.0 secs
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total energy = -14.44793732 Ry
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Harris-Foulkes estimate = -14.44793736 Ry
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estimated scf accuracy < 0.00000013 Ry
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iteration # 8 ecut= 8.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.69E-09, avg # of iterations = 1.0
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total cpu time spent up to now is 0.0 secs
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total energy = -14.44793732 Ry
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Harris-Foulkes estimate = -14.44793733 Ry
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estimated scf accuracy < 0.00000002 Ry
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iteration # 9 ecut= 8.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.98E-10, avg # of iterations = 3.0
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total cpu time spent up to now is 0.1 secs
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total energy = -14.44793732 Ry
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Harris-Foulkes estimate = -14.44793737 Ry
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estimated scf accuracy < 0.00000017 Ry
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iteration # 10 ecut= 8.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.98E-10, avg # of iterations = 3.0
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total cpu time spent up to now is 0.1 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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-4.7639 7.1610 7.5134 7.5134
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highest occupied level (ev): 7.5134
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! total energy = -14.44793733 Ry
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Harris-Foulkes estimate = -14.44793734 Ry
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estimated scf accuracy < 7.9E-09 Ry
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convergence has been achieved in 10 iterations
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Forces acting on atoms (cartesian axes, Ry/au):
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atom 1 type 1 force = -0.02329815 -0.02329818 -0.02329844
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atom 2 type 1 force = 0.02329815 0.02329818 0.02329844
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Total force = 0.057069 Total SCF correction = 0.000004
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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 -0.123017881 -0.123017881 -0.123017881
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Si 0.123017881 0.123017881 0.123017881
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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) = -14.44793733 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 0.1 secs
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per-process dynamical memory: 0.9 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 8.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-06, avg # of iterations = 1.0
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Threshold (ethr) on eigenvalues was too large:
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Diagonalizing with lowered threshold
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Davidson diagonalization with overlap
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ethr = 1.61E-10, avg # of iterations = 4.0
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total cpu time spent up to now is 0.1 secs
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total energy = -14.44796266 Ry
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Harris-Foulkes estimate = -14.44796267 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 = 3.60E-10, avg # of iterations = 3.0
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total cpu time spent up to now is 0.1 secs
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total energy = -14.44796266 Ry
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Harris-Foulkes estimate = -14.44796267 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 = 1.51E-10, avg # of iterations = 3.0
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total cpu time spent up to now is 0.1 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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-4.7639 7.1631 7.5123 7.5123
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highest occupied level (ev): 7.5123
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! total energy = -14.44796266 Ry
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Harris-Foulkes estimate = -14.44796266 Ry
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estimated scf accuracy < 6.4E-10 Ry
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convergence has been achieved in 3 iterations
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Forces acting on atoms (cartesian axes, Ry/au):
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atom 1 type 1 force = -0.02308264 -0.02308255 -0.02308267
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atom 2 type 1 force = 0.02308264 0.02308255 0.02308267
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Total force = 0.056541 Total SCF correction = 0.000005
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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 -0.123071192 -0.123071192 -0.123071192
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Si 0.123071192 0.123071192 0.123071192
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kinetic energy (Ekin) = 0.00002521 Ry
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temperature = 2.65359889 K
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Ekin + Etot (const) = -14.44793745 Ry
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Linear momentum : 0.0000000000 0.0000000000 0.0000000000
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Writing output data file pwscf.save
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first order wave-functions extrapolation
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NEW-OLD atomic charge density approx. for the potential
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total cpu time spent up to now is 0.1 secs
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per-process dynamical memory: 0.9 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 8.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-06, avg # of iterations = 1.0
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Threshold (ethr) on eigenvalues was too large:
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Diagonalizing with lowered threshold
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Davidson diagonalization with overlap
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ethr = 1.17E-09, avg # of iterations = 2.0
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total cpu time spent up to now is 0.1 secs
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total energy = -14.44803678 Ry
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Harris-Foulkes estimate = -14.44803678 Ry
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estimated scf accuracy < 0.00000008 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 = 1.02E-09, avg # of iterations = 2.0
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total cpu time spent up to now is 0.1 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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-4.7637 7.1694 7.5091 7.5091
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highest occupied level (ev): 7.5091
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! total energy = -14.44803679 Ry
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Harris-Foulkes estimate = -14.44803679 Ry
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estimated scf accuracy < 6.5E-09 Ry
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convergence has been achieved in 2 iterations
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Forces acting on atoms (cartesian axes, Ry/au):
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atom 1 type 1 force = -0.02244079 -0.02244031 -0.02244020
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atom 2 type 1 force = 0.02244079 0.02244031 0.02244020
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Total force = 0.054968 Total SCF correction = 0.000018
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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 -0.123158948 -0.123158947 -0.123158948
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Si 0.123158948 0.123158947 0.123158948
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kinetic energy (Ekin) = 0.00009899 Ry
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temperature = 10.41898756 K
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Ekin + Etot (const) = -14.44793781 Ry
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Linear momentum : 0.0000000000 0.0000000000 0.0000000000
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Writing output data file pwscf.save
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first order wave-functions extrapolation
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NEW-OLD atomic charge density approx. for the potential
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total cpu time spent up to now is 0.2 secs
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per-process dynamical memory: 0.9 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 = 2.89E-09, avg # of iterations = 2.0
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total cpu time spent up to now is 0.2 secs
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total energy = -14.44815426 Ry
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Harris-Foulkes estimate = -14.44815426 Ry
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estimated scf accuracy < 0.00000022 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 = 2.71E-09, avg # of iterations = 2.0
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total cpu time spent up to now is 0.2 secs
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total energy = -14.44815429 Ry
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Harris-Foulkes estimate = -14.44815428 Ry
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estimated scf accuracy < 0.00000002 Ry
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iteration # 3 ecut= 8.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.19E-10, avg # of iterations = 1.0
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total cpu time spent up to now is 0.2 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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-4.7635 7.1795 7.5039 7.5039
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highest occupied level (ev): 7.5039
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! total energy = -14.44815429 Ry
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Harris-Foulkes estimate = -14.44815429 Ry
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estimated scf accuracy < 5.8E-10 Ry
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convergence has been achieved in 3 iterations
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Forces acting on atoms (cartesian axes, Ry/au):
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atom 1 type 1 force = -0.02139472 -0.02139498 -0.02139494
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atom 2 type 1 force = 0.02139472 0.02139498 0.02139494
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Total force = 0.052407 Total SCF correction = 0.000005
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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 -0.123279545 -0.123279543 -0.123279544
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Si 0.123279545 0.123279543 0.123279544
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kinetic energy (Ekin) = 0.00021593 Ry
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temperature = 22.72836371 K
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Ekin + Etot (const) = -14.44793836 Ry
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Linear momentum : 0.0000000000 0.0000000000 0.0000000000
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Writing output data file pwscf.save
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first order wave-functions extrapolation
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NEW-OLD atomic charge density approx. for the potential
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total cpu time spent up to now is 0.2 secs
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per-process dynamical memory: 0.9 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 = 5.29E-09, avg # of iterations = 1.0
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total cpu time spent up to now is 0.2 secs
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total energy = -14.44830656 Ry
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Harris-Foulkes estimate = -14.44830655 Ry
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estimated scf accuracy < 0.00000041 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 = 5.16E-09, avg # of iterations = 2.0
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total cpu time spent up to now is 0.2 secs
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total energy = -14.44830661 Ry
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Harris-Foulkes estimate = -14.44830659 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 = 4.21E-10, avg # of iterations = 1.0
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total cpu time spent up to now is 0.2 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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-4.7632 7.1936 7.4967 7.4967
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highest occupied level (ev): 7.4967
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! total energy = -14.44830661 Ry
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Harris-Foulkes estimate = -14.44830661 Ry
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estimated scf accuracy < 1.1E-09 Ry
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convergence has been achieved in 3 iterations
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Forces acting on atoms (cartesian axes, Ry/au):
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atom 1 type 1 force = -0.01995813 -0.01995814 -0.01995814
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atom 2 type 1 force = 0.01995813 0.01995814 0.01995814
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|
Total force = 0.048887 Total SCF correction = 0.000007
|
|
|
|
Entering Dynamics: iteration = 5
|
|
time = 0.0048 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123430775 -0.123430774 -0.123430775
|
|
Si 0.123430775 0.123430774 0.123430775
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00036754 Ry
|
|
temperature = 38.68623641 K
|
|
Ekin + Etot (const) = -14.44793907 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
per-process dynamical memory: 0.9 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 = 8.18E-09, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
total energy = -14.44848262 Ry
|
|
Harris-Foulkes estimate = -14.44848261 Ry
|
|
estimated scf accuracy < 0.00000064 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.06E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
total energy = -14.44848270 Ry
|
|
Harris-Foulkes estimate = -14.44848268 Ry
|
|
estimated scf accuracy < 0.00000005 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.53E-10, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7629 7.2112 7.4877 7.4877
|
|
|
|
highest occupied level (ev): 7.4877
|
|
|
|
! total energy = -14.44848270 Ry
|
|
Harris-Foulkes estimate = -14.44848270 Ry
|
|
estimated scf accuracy < 1.6E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01816327 -0.01816331 -0.01816330
|
|
atom 2 type 1 force = 0.01816327 0.01816331 0.01816330
|
|
|
|
Total force = 0.044491 Total SCF correction = 0.000008
|
|
|
|
Entering Dynamics: iteration = 6
|
|
time = 0.0058 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123609886 -0.123609884 -0.123609885
|
|
Si 0.123609886 0.123609884 0.123609885
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00054280 Ry
|
|
temperature = 57.13432480 K
|
|
Ekin + Etot (const) = -14.44793990 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
per-process dynamical memory: 0.9 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 = 1.14E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
total energy = -14.44866976 Ry
|
|
Harris-Foulkes estimate = -14.44866974 Ry
|
|
estimated scf accuracy < 0.00000090 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.13E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
total energy = -14.44866987 Ry
|
|
Harris-Foulkes estimate = -14.44866983 Ry
|
|
estimated scf accuracy < 0.00000007 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.08E-10, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7625 7.2321 7.4770 7.4770
|
|
|
|
highest occupied level (ev): 7.4770
|
|
|
|
! total energy = -14.44866987 Ry
|
|
Harris-Foulkes estimate = -14.44866987 Ry
|
|
estimated scf accuracy < 2.2E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01604785 -0.01604789 -0.01604788
|
|
atom 2 type 1 force = 0.01604785 0.01604789 0.01604788
|
|
|
|
Total force = 0.039309 Total SCF correction = 0.000010
|
|
|
|
Entering Dynamics: iteration = 7
|
|
time = 0.0068 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123813629 -0.123813626 -0.123813628
|
|
Si 0.123813629 0.123813626 0.123813628
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00072909 Ry
|
|
temperature = 76.74264341 K
|
|
Ekin + Etot (const) = -14.44794078 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
per-process dynamical memory: 0.9 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.47E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
total energy = -14.44885459 Ry
|
|
Harris-Foulkes estimate = -14.44885457 Ry
|
|
estimated scf accuracy < 0.00000116 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.46E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
total energy = -14.44885473 Ry
|
|
Harris-Foulkes estimate = -14.44885469 Ry
|
|
estimated scf accuracy < 0.00000009 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.16E-09, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7622 7.2559 7.4649 7.4649
|
|
|
|
highest occupied level (ev): 7.4649
|
|
|
|
! total energy = -14.44885473 Ry
|
|
Harris-Foulkes estimate = -14.44885473 Ry
|
|
estimated scf accuracy < 2.7E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01365483 -0.01365486 -0.01365485
|
|
atom 2 type 1 force = 0.01365483 0.01365486 0.01365485
|
|
|
|
Total force = 0.033447 Total SCF correction = 0.000011
|
|
|
|
Entering Dynamics: iteration = 8
|
|
time = 0.0077 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.124038331 -0.124038328 -0.124038330
|
|
Si 0.124038331 0.124038328 0.124038330
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00091308 Ry
|
|
temperature = 96.10871660 K
|
|
Ekin + Etot (const) = -14.44794166 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
per-process dynamical memory: 0.9 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 = 1.76E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
total energy = -14.44902403 Ry
|
|
Harris-Foulkes estimate = -14.44902400 Ry
|
|
estimated scf accuracy < 0.00000141 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.77E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
total energy = -14.44902419 Ry
|
|
Harris-Foulkes estimate = -14.44902414 Ry
|
|
estimated scf accuracy < 0.00000011 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.40E-09, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7618 7.2821 7.4516 7.4516
|
|
|
|
highest occupied level (ev): 7.4516
|
|
|
|
! total energy = -14.44902419 Ry
|
|
Harris-Foulkes estimate = -14.44902419 Ry
|
|
estimated scf accuracy < 3.2E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01103171 -0.01103174 -0.01103172
|
|
atom 2 type 1 force = 0.01103171 0.01103174 0.01103172
|
|
|
|
Total force = 0.027022 Total SCF correction = 0.000012
|
|
|
|
Entering Dynamics: iteration = 9
|
|
time = 0.0087 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.124279966 -0.124279963 -0.124279965
|
|
Si 0.124279966 0.124279963 0.124279965
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00108173 Ry
|
|
temperature = 113.86054715 K
|
|
Ekin + Etot (const) = -14.44794247 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 0.5 secs
|
|
|
|
per-process dynamical memory: 0.9 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 = 2.03E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.5 secs
|
|
|
|
total energy = -14.44916621 Ry
|
|
Harris-Foulkes estimate = -14.44916618 Ry
|
|
estimated scf accuracy < 0.00000163 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.04E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.5 secs
|
|
|
|
total energy = -14.44916639 Ry
|
|
Harris-Foulkes estimate = -14.44916633 Ry
|
|
estimated scf accuracy < 0.00000013 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.61E-09, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.5 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7616 7.3104 7.4373 7.4373
|
|
|
|
highest occupied level (ev): 7.4373
|
|
|
|
! total energy = -14.44916640 Ry
|
|
Harris-Foulkes estimate = -14.44916639 Ry
|
|
estimated scf accuracy < 3.7E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00822975 -0.00822978 -0.00822976
|
|
atom 2 type 1 force = 0.00822975 0.00822978 0.00822976
|
|
|
|
Total force = 0.020159 Total SCF correction = 0.000014
|
|
|
|
Entering Dynamics: iteration = 10
|
|
time = 0.0097 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.124534234 -0.124534231 -0.124534232
|
|
Si 0.124534234 0.124534231 0.124534232
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00122323 Ry
|
|
temperature = 128.75546909 K
|
|
Ekin + Etot (const) = -14.44794316 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 0.6 secs
|
|
|
|
per-process dynamical memory: 0.9 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 = 2.25E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.6 secs
|
|
|
|
total energy = -14.44927133 Ry
|
|
Harris-Foulkes estimate = -14.44927130 Ry
|
|
estimated scf accuracy < 0.00000181 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.26E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.6 secs
|
|
|
|
total energy = -14.44927154 Ry
|
|
Harris-Foulkes estimate = -14.44927147 Ry
|
|
estimated scf accuracy < 0.00000014 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.77E-09, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.6 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7614 7.3402 7.4223 7.4223
|
|
|
|
highest occupied level (ev): 7.4223
|
|
|
|
! total energy = -14.44927154 Ry
|
|
Harris-Foulkes estimate = -14.44927154 Ry
|
|
estimated scf accuracy < 4.1E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00530192 -0.00530195 -0.00530194
|
|
atom 2 type 1 force = 0.00530192 0.00530195 0.00530194
|
|
|
|
Total force = 0.012987 Total SCF correction = 0.000015
|
|
|
|
Entering Dynamics: iteration = 11
|
|
time = 0.0106 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.124796640 -0.124796636 -0.124796638
|
|
Si 0.124796640 0.124796636 0.124796638
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00132785 Ry
|
|
temperature = 139.76692906 K
|
|
Ekin + Etot (const) = -14.44794369 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 0.6 secs
|
|
|
|
per-process dynamical memory: 0.9 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 = 2.40E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.6 secs
|
|
|
|
total energy = -14.44933233 Ry
|
|
Harris-Foulkes estimate = -14.44933231 Ry
|
|
estimated scf accuracy < 0.00000193 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.41E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.6 secs
|
|
|
|
total energy = -14.44933255 Ry
|
|
Harris-Foulkes estimate = -14.44933248 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
|
|
|
|
total cpu time spent up to now is 0.6 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7613 7.3711 7.4068 7.4068
|
|
|
|
highest occupied level (ev): 7.4068
|
|
|
|
! total energy = -14.44933256 Ry
|
|
Harris-Foulkes estimate = -14.44933255 Ry
|
|
estimated scf accuracy < 4.4E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00230223 -0.00230226 -0.00230225
|
|
atom 2 type 1 force = 0.00230223 0.00230226 0.00230225
|
|
|
|
Total force = 0.005639 Total SCF correction = 0.000015
|
|
|
|
Entering Dynamics: iteration = 12
|
|
time = 0.0116 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.125062579 -0.125062576 -0.125062577
|
|
Si 0.125062579 0.125062576 0.125062577
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00138852 Ry
|
|
temperature = 146.15311028 K
|
|
Ekin + Etot (const) = -14.44794404 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 0.7 secs
|
|
|
|
per-process dynamical memory: 0.9 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 = 2.48E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.7 secs
|
|
|
|
total energy = -14.44934529 Ry
|
|
Harris-Foulkes estimate = -14.44934527 Ry
|
|
estimated scf accuracy < 0.00000199 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.49E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.7 secs
|
|
|
|
total energy = -14.44934552 Ry
|
|
Harris-Foulkes estimate = -14.44934544 Ry
|
|
estimated scf accuracy < 0.00000015 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.92E-09, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.7 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7612 7.3911 7.3911 7.4023
|
|
|
|
highest occupied level (ev): 7.4023
|
|
|
|
! total energy = -14.44934552 Ry
|
|
Harris-Foulkes estimate = -14.44934552 Ry
|
|
estimated scf accuracy < 4.5E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00071563 0.00071555 0.00071559
|
|
atom 2 type 1 force = -0.00071563 -0.00071555 -0.00071559
|
|
|
|
Total force = 0.001753 Total SCF correction = 0.000016
|
|
|
|
Entering Dynamics: iteration = 13
|
|
time = 0.0126 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.125327420 -0.125327417 -0.125327418
|
|
Si 0.125327420 0.125327417 0.125327418
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00140135 Ry
|
|
temperature = 147.50361182 K
|
|
Ekin + Etot (const) = -14.44794417 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 0.7 secs
|
|
|
|
per-process dynamical memory: 0.9 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.46E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.7 secs
|
|
|
|
total energy = -14.44930967 Ry
|
|
Harris-Foulkes estimate = -14.44930965 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 0.7 secs
|
|
|
|
total energy = -14.44930989 Ry
|
|
Harris-Foulkes estimate = -14.44930982 Ry
|
|
estimated scf accuracy < 0.00000015 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.90E-09, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.7 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7613 7.3756 7.3756 7.4335
|
|
|
|
highest occupied level (ev): 7.4335
|
|
|
|
! total energy = -14.44930990 Ry
|
|
Harris-Foulkes estimate = -14.44930989 Ry
|
|
estimated scf accuracy < 4.5E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00369901 0.00369897 0.00369899
|
|
atom 2 type 1 force = -0.00369901 -0.00369897 -0.00369899
|
|
|
|
Total force = 0.009061 Total SCF correction = 0.000016
|
|
|
|
Entering Dynamics: iteration = 14
|
|
time = 0.0135 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.125586583 -0.125586580 -0.125586582
|
|
Si 0.125586583 0.125586580 0.125586582
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00136580 Ry
|
|
temperature = 143.76148863 K
|
|
Ekin + Etot (const) = -14.44794410 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 0.8 secs
|
|
|
|
per-process dynamical memory: 0.9 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.36E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.8 secs
|
|
|
|
total energy = -14.44922826 Ry
|
|
Harris-Foulkes estimate = -14.44922825 Ry
|
|
estimated scf accuracy < 0.00000189 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.36E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.8 secs
|
|
|
|
total energy = -14.44922848 Ry
|
|
Harris-Foulkes estimate = -14.44922841 Ry
|
|
estimated scf accuracy < 0.00000014 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.81E-09, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.8 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7615 7.3604 7.3604 7.4641
|
|
|
|
highest occupied level (ev): 7.4641
|
|
|
|
! total energy = -14.44922848 Ry
|
|
Harris-Foulkes estimate = -14.44922848 Ry
|
|
estimated scf accuracy < 4.3E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00659752 0.00659748 0.00659750
|
|
atom 2 type 1 force = -0.00659752 -0.00659748 -0.00659750
|
|
|
|
Total force = 0.016161 Total SCF correction = 0.000016
|
|
|
|
Entering Dynamics: iteration = 15
|
|
time = 0.0145 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.125835620 -0.125835617 -0.125835618
|
|
Si 0.125835620 0.125835617 0.125835618
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00128465 Ry
|
|
temperature = 135.22027259 K
|
|
Ekin + Etot (const) = -14.44794383 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 0.8 secs
|
|
|
|
per-process dynamical memory: 0.9 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 = 2.18E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.8 secs
|
|
|
|
total energy = -14.44910697 Ry
|
|
Harris-Foulkes estimate = -14.44910696 Ry
|
|
estimated scf accuracy < 0.00000175 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.19E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.8 secs
|
|
|
|
total energy = -14.44910716 Ry
|
|
Harris-Foulkes estimate = -14.44910710 Ry
|
|
estimated scf accuracy < 0.00000013 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.66E-09, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.8 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7617 7.3458 7.3458 7.4936
|
|
|
|
highest occupied level (ev): 7.4936
|
|
|
|
! total energy = -14.44910717 Ry
|
|
Harris-Foulkes estimate = -14.44910716 Ry
|
|
estimated scf accuracy < 4.0E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00936350 0.00936347 0.00936348
|
|
atom 2 type 1 force = -0.00936350 -0.00936347 -0.00936348
|
|
|
|
Total force = 0.022936 Total SCF correction = 0.000015
|
|
|
|
Entering Dynamics: iteration = 16
|
|
time = 0.0155 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126070284 -0.126070281 -0.126070282
|
|
Si 0.126070284 0.126070281 0.126070282
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00116378 Ry
|
|
temperature = 122.49717879 K
|
|
Ekin + Etot (const) = -14.44794339 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 0.9 secs
|
|
|
|
per-process dynamical memory: 0.9 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.93E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.9 secs
|
|
|
|
total energy = -14.44895429 Ry
|
|
Harris-Foulkes estimate = -14.44895429 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 0.9 secs
|
|
|
|
total energy = -14.44895447 Ry
|
|
Harris-Foulkes estimate = -14.44895441 Ry
|
|
estimated scf accuracy < 0.00000012 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.47E-09, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.9 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7620 7.3321 7.3321 7.5213
|
|
|
|
highest occupied level (ev): 7.5213
|
|
|
|
! total energy = -14.44895447 Ry
|
|
Harris-Foulkes estimate = -14.44895447 Ry
|
|
estimated scf accuracy < 3.6E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01195281 0.01195277 0.01195279
|
|
atom 2 type 1 force = -0.01195281 -0.01195277 -0.01195279
|
|
|
|
Total force = 0.029278 Total SCF correction = 0.000014
|
|
|
|
Entering Dynamics: iteration = 17
|
|
time = 0.0164 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126286601 -0.126286598 -0.126286599
|
|
Si 0.126286601 0.126286598 0.126286599
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00101166 Ry
|
|
temperature = 106.48537808 K
|
|
Ekin + Etot (const) = -14.44794281 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 0.9 secs
|
|
|
|
per-process dynamical memory: 0.9 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.64E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.9 secs
|
|
|
|
total energy = -14.44878078 Ry
|
|
Harris-Foulkes estimate = -14.44878078 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 0.9 secs
|
|
|
|
total energy = -14.44878093 Ry
|
|
Harris-Foulkes estimate = -14.44878088 Ry
|
|
estimated scf accuracy < 0.00000010 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.24E-09, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.9 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7623 7.3195 7.3195 7.5470
|
|
|
|
highest occupied level (ev): 7.5470
|
|
|
|
! total energy = -14.44878093 Ry
|
|
Harris-Foulkes estimate = -14.44878093 Ry
|
|
estimated scf accuracy < 3.0E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01432516 0.01432513 0.01432514
|
|
atom 2 type 1 force = -0.01432516 -0.01432513 -0.01432514
|
|
|
|
Total force = 0.035089 Total SCF correction = 0.000013
|
|
|
|
Entering Dynamics: iteration = 18
|
|
time = 0.0174 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126480930 -0.126480927 -0.126480928
|
|
Si 0.126480930 0.126480927 0.126480928
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00083879 Ry
|
|
temperature = 88.28938199 K
|
|
Ekin + Etot (const) = -14.44794215 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 1.0 secs
|
|
|
|
per-process dynamical memory: 0.9 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 = 1.30E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 1.0 secs
|
|
|
|
total energy = -14.44859825 Ry
|
|
Harris-Foulkes estimate = -14.44859825 Ry
|
|
estimated scf accuracy < 0.00000107 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.33E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.0 secs
|
|
|
|
total energy = -14.44859837 Ry
|
|
Harris-Foulkes estimate = -14.44859833 Ry
|
|
estimated scf accuracy < 0.00000008 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-09, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 1.0 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7626 7.3082 7.3082 7.5700
|
|
|
|
highest occupied level (ev): 7.5700
|
|
|
|
! total energy = -14.44859837 Ry
|
|
Harris-Foulkes estimate = -14.44859837 Ry
|
|
estimated scf accuracy < 2.4E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01644452 0.01644450 0.01644450
|
|
atom 2 type 1 force = -0.01644452 -0.01644450 -0.01644450
|
|
|
|
Total force = 0.040281 Total SCF correction = 0.000012
|
|
|
|
Entering Dynamics: iteration = 19
|
|
time = 0.0184 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126650017 -0.126650015 -0.126650016
|
|
Si 0.126650017 0.126650015 0.126650016
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00065694 Ry
|
|
temperature = 69.14841871 K
|
|
Ekin + Etot (const) = -14.44794143 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 1.0 secs
|
|
|
|
per-process dynamical memory: 0.9 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 = 9.83E-09, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 1.0 secs
|
|
|
|
total energy = -14.44841901 Ry
|
|
Harris-Foulkes estimate = -14.44841901 Ry
|
|
estimated scf accuracy < 0.00000081 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.01E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.0 secs
|
|
|
|
total energy = -14.44841910 Ry
|
|
Harris-Foulkes estimate = -14.44841907 Ry
|
|
estimated scf accuracy < 0.00000006 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.55E-10, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 1.0 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7630 7.2984 7.2984 7.5901
|
|
|
|
highest occupied level (ev): 7.5901
|
|
|
|
! total energy = -14.44841910 Ry
|
|
Harris-Foulkes estimate = -14.44841910 Ry
|
|
estimated scf accuracy < 1.8E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01827963 0.01827961 0.01827962
|
|
atom 2 type 1 force = -0.01827963 -0.01827961 -0.01827962
|
|
|
|
Total force = 0.044776 Total SCF correction = 0.000011
|
|
|
|
Entering Dynamics: iteration = 20
|
|
time = 0.0194 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126791046 -0.126791045 -0.126791045
|
|
Si 0.126791046 0.126791045 0.126791045
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00047837 Ry
|
|
temperature = 50.35284405 K
|
|
Ekin + Etot (const) = -14.44794073 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 1.0 secs
|
|
|
|
per-process dynamical memory: 0.9 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 = 6.82E-09, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 1.1 secs
|
|
|
|
total energy = -14.44825504 Ry
|
|
Harris-Foulkes estimate = -14.44825504 Ry
|
|
estimated scf accuracy < 0.00000056 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.02E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.1 secs
|
|
|
|
total energy = -14.44825510 Ry
|
|
Harris-Foulkes estimate = -14.44825508 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.24E-10, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 1.1 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7633 7.2902 7.2902 7.6068
|
|
|
|
highest occupied level (ev): 7.6068
|
|
|
|
! total energy = -14.44825510 Ry
|
|
Harris-Foulkes estimate = -14.44825510 Ry
|
|
estimated scf accuracy < 1.3E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01980380 0.01980379 0.01980379
|
|
atom 2 type 1 force = -0.01980380 -0.01980379 -0.01980379
|
|
|
|
Total force = 0.048509 Total SCF correction = 0.000009
|
|
|
|
Entering Dynamics: iteration = 21
|
|
time = 0.0203 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126901678 -0.126901677 -0.126901677
|
|
Si 0.126901678 0.126901677 0.126901677
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00031503 Ry
|
|
temperature = 33.15928679 K
|
|
Ekin + Etot (const) = -14.44794007 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 1.1 secs
|
|
|
|
per-process dynamical memory: 0.9 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 = 4.17E-09, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 1.1 secs
|
|
|
|
total energy = -14.44811723 Ry
|
|
Harris-Foulkes estimate = -14.44811723 Ry
|
|
estimated scf accuracy < 0.00000035 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.31E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.1 secs
|
|
|
|
total energy = -14.44811727 Ry
|
|
Harris-Foulkes estimate = -14.44811726 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.22E-10, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 1.1 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7635 7.2838 7.2838 7.6200
|
|
|
|
highest occupied level (ev): 7.6200
|
|
|
|
! total energy = -14.44811727 Ry
|
|
Harris-Foulkes estimate = -14.44811727 Ry
|
|
estimated scf accuracy < 7.5E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.02099529 0.02099528 0.02099528
|
|
atom 2 type 1 force = -0.02099529 -0.02099528 -0.02099528
|
|
|
|
Total force = 0.051428 Total SCF correction = 0.000007
|
|
|
|
Entering Dynamics: iteration = 22
|
|
time = 0.0213 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126980083 -0.126980082 -0.126980082
|
|
Si 0.126980083 0.126980082 0.126980082
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00017775 Ry
|
|
temperature = 18.70966438 K
|
|
Ekin + Etot (const) = -14.44793952 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 1.1 secs
|
|
|
|
per-process dynamical memory: 0.9 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 = 1.91E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.1 secs
|
|
|
|
total energy = -14.44801470 Ry
|
|
Harris-Foulkes estimate = -14.44801470 Ry
|
|
estimated scf accuracy < 0.00000017 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.17E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.1 secs
|
|
|
|
total energy = -14.44801472 Ry
|
|
Harris-Foulkes estimate = -14.44801471 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.64E-10, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 1.2 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7637 7.2793 7.2793 7.6293
|
|
|
|
highest occupied level (ev): 7.6293
|
|
|
|
! total energy = -14.44801472 Ry
|
|
Harris-Foulkes estimate = -14.44801472 Ry
|
|
estimated scf accuracy < 4.0E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.02183737 0.02183737 0.02183737
|
|
atom 2 type 1 force = -0.02183737 -0.02183737 -0.02183737
|
|
|
|
Total force = 0.053490 Total SCF correction = 0.000005
|
|
|
|
Entering Dynamics: iteration = 23
|
|
time = 0.0223 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.127024969 -0.127024968 -0.127024968
|
|
Si 0.127024969 0.127024968 0.127024968
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00007561 Ry
|
|
temperature = 7.95860890 K
|
|
Ekin + Etot (const) = -14.44793911 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 1.2 secs
|
|
|
|
per-process dynamical memory: 0.9 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 1.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.92E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.2 secs
|
|
|
|
total energy = -14.44795419 Ry
|
|
Harris-Foulkes estimate = -14.44795419 Ry
|
|
estimated scf accuracy < 0.00000006 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.29E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.2 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7638 7.2767 7.2767 7.6347
|
|
|
|
highest occupied level (ev): 7.6347
|
|
|
|
! total energy = -14.44795419 Ry
|
|
Harris-Foulkes estimate = -14.44795419 Ry
|
|
estimated scf accuracy < 4.3E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.02232267 0.02232267 0.02232267
|
|
atom 2 type 1 force = -0.02232267 -0.02232267 -0.02232267
|
|
|
|
Total force = 0.054679 Total SCF correction = 0.000012
|
|
|
|
Entering Dynamics: iteration = 24
|
|
time = 0.0232 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.127035590 -0.127035591 -0.127035590
|
|
Si 0.127035590 0.127035591 0.127035590
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00001533 Ry
|
|
temperature = 1.61318956 K
|
|
Ekin + Etot (const) = -14.44793887 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 1.2 secs
|
|
|
|
per-process dynamical memory: 0.9 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 = 4.20E-11, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 1.2 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7638 7.2761 7.2761 7.6358
|
|
|
|
highest occupied level (ev): 7.6358
|
|
|
|
! total energy = -14.44793968 Ry
|
|
Harris-Foulkes estimate = -14.44793968 Ry
|
|
estimated scf accuracy < 3.2E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.02243314 0.02243314 0.02243314
|
|
atom 2 type 1 force = -0.02243314 -0.02243314 -0.02243314
|
|
|
|
Total force = 0.054950 Total SCF correction = 0.000018
|
|
|
|
Entering Dynamics: iteration = 25
|
|
time = 0.0242 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.127011779 -0.127011779 -0.127011779
|
|
Si 0.127011779 0.127011779 0.127011779
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00000087 Ry
|
|
temperature = 0.09108164 K
|
|
Ekin + Etot (const) = -14.44793881 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 1.3 secs
|
|
|
|
per-process dynamical memory: 0.9 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 = 3.27E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.3 secs
|
|
|
|
total energy = -14.44797211 Ry
|
|
Harris-Foulkes estimate = -14.44797211 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.32E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7638 7.2775 7.2775 7.6331
|
|
|
|
highest occupied level (ev): 7.6331
|
|
|
|
! total energy = -14.44797211 Ry
|
|
Harris-Foulkes estimate = -14.44797211 Ry
|
|
estimated scf accuracy < 1.2E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.02217391 0.02217392 0.02217391
|
|
atom 2 type 1 force = -0.02217391 -0.02217392 -0.02217391
|
|
|
|
Total force = 0.054315 Total SCF correction = 0.000005
|
|
|
|
Entering Dynamics: iteration = 26
|
|
time = 0.0252 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126953931 -0.126953932 -0.126953932
|
|
Si 0.126953931 0.126953932 0.126953932
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00003317 Ry
|
|
temperature = 3.49123315 K
|
|
Ekin + Etot (const) = -14.44793895 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 1.3 secs
|
|
|
|
per-process dynamical memory: 0.9 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 = 1.37E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.3 secs
|
|
|
|
total energy = -14.44804936 Ry
|
|
Harris-Foulkes estimate = -14.44804936 Ry
|
|
estimated scf accuracy < 0.00000010 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.23E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7636 7.2808 7.2808 7.6261
|
|
|
|
highest occupied level (ev): 7.6261
|
|
|
|
! total energy = -14.44804937 Ry
|
|
Harris-Foulkes estimate = -14.44804937 Ry
|
|
estimated scf accuracy < 7.2E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.02154844 0.02154845 0.02154844
|
|
atom 2 type 1 force = -0.02154844 -0.02154845 -0.02154844
|
|
|
|
Total force = 0.052783 Total SCF correction = 0.000018
|
|
|
|
Entering Dynamics: iteration = 27
|
|
time = 0.0261 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126863008 -0.126863010 -0.126863009
|
|
Si 0.126863008 0.126863010 0.126863009
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00011009 Ry
|
|
temperature = 11.58788895 K
|
|
Ekin + Etot (const) = -14.44793928 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 1.4 secs
|
|
|
|
per-process dynamical memory: 0.9 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 = 3.15E-09, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 1.4 secs
|
|
|
|
total energy = -14.44816633 Ry
|
|
Harris-Foulkes estimate = -14.44816634 Ry
|
|
estimated scf accuracy < 0.00000024 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.05E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.4 secs
|
|
|
|
total energy = -14.44816636 Ry
|
|
Harris-Foulkes estimate = -14.44816635 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.24E-10, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 1.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7634 7.2861 7.2861 7.6153
|
|
|
|
highest occupied level (ev): 7.6153
|
|
|
|
! total energy = -14.44816636 Ry
|
|
Harris-Foulkes estimate = -14.44816636 Ry
|
|
estimated scf accuracy < 7.3E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.02057383 0.02057385 0.02057384
|
|
atom 2 type 1 force = -0.02057383 -0.02057385 -0.02057384
|
|
|
|
Total force = 0.050395 Total SCF correction = 0.000006
|
|
|
|
Entering Dynamics: iteration = 28
|
|
time = 0.0271 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126740505 -0.126740507 -0.126740506
|
|
Si 0.126740505 0.126740507 0.126740506
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00022657 Ry
|
|
temperature = 23.84872658 K
|
|
Ekin + Etot (const) = -14.44793979 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 1.4 secs
|
|
|
|
per-process dynamical memory: 0.9 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 1.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.58E-09, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 1.4 secs
|
|
|
|
total energy = -14.44831532 Ry
|
|
Harris-Foulkes estimate = -14.44831534 Ry
|
|
estimated scf accuracy < 0.00000044 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.48E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.4 secs
|
|
|
|
total energy = -14.44831538 Ry
|
|
Harris-Foulkes estimate = -14.44831537 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.03E-10, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 1.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7631 7.2932 7.2932 7.6008
|
|
|
|
highest occupied level (ev): 7.6008
|
|
|
|
! total energy = -14.44831538 Ry
|
|
Harris-Foulkes estimate = -14.44831538 Ry
|
|
estimated scf accuracy < 1.2E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01925115 0.01925117 0.01925116
|
|
atom 2 type 1 force = -0.01925115 -0.01925117 -0.01925116
|
|
|
|
Total force = 0.047156 Total SCF correction = 0.000008
|
|
|
|
Entering Dynamics: iteration = 29
|
|
time = 0.0281 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126588453 -0.126588455 -0.126588454
|
|
Si 0.126588453 0.126588455 0.126588454
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00037495 Ry
|
|
temperature = 39.46663377 K
|
|
Ekin + Etot (const) = -14.44794043 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 1.5 secs
|
|
|
|
per-process dynamical memory: 0.9 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 = 8.47E-09, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 1.5 secs
|
|
|
|
total energy = -14.44848648 Ry
|
|
Harris-Foulkes estimate = -14.44848650 Ry
|
|
estimated scf accuracy < 0.00000067 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.39E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.5 secs
|
|
|
|
total energy = -14.44848656 Ry
|
|
Harris-Foulkes estimate = -14.44848654 Ry
|
|
estimated scf accuracy < 0.00000005 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.20E-10, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 1.5 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7628 7.3020 7.3020 7.5827
|
|
|
|
highest occupied level (ev): 7.5827
|
|
|
|
! total energy = -14.44848656 Ry
|
|
Harris-Foulkes estimate = -14.44848656 Ry
|
|
estimated scf accuracy < 1.8E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01760379 0.01760382 0.01760380
|
|
atom 2 type 1 force = -0.01760379 -0.01760382 -0.01760380
|
|
|
|
Total force = 0.043120 Total SCF correction = 0.000010
|
|
|
|
Entering Dynamics: iteration = 30
|
|
time = 0.0290 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126409380 -0.126409383 -0.126409381
|
|
Si 0.126409380 0.126409383 0.126409381
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00054538 Ry
|
|
temperature = 57.40586203 K
|
|
Ekin + Etot (const) = -14.44794118 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 1.5 secs
|
|
|
|
per-process dynamical memory: 0.9 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 = 1.17E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 1.5 secs
|
|
|
|
total energy = -14.44866840 Ry
|
|
Harris-Foulkes estimate = -14.44866842 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 1.5 secs
|
|
|
|
total energy = -14.44866851 Ry
|
|
Harris-Foulkes estimate = -14.44866848 Ry
|
|
estimated scf accuracy < 0.00000007 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.62E-10, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 1.5 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7625 7.3124 7.3124 7.5614
|
|
|
|
highest occupied level (ev): 7.5614
|
|
|
|
! total energy = -14.44866851 Ry
|
|
Harris-Foulkes estimate = -14.44866851 Ry
|
|
estimated scf accuracy < 2.5E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01565545 0.01565548 0.01565547
|
|
atom 2 type 1 force = -0.01565545 -0.01565548 -0.01565547
|
|
|
|
Total force = 0.038348 Total SCF correction = 0.000011
|
|
|
|
Entering Dynamics: iteration = 31
|
|
time = 0.0300 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126206277 -0.126206280 -0.126206278
|
|
Si 0.126206277 0.126206280 0.126206278
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00072651 Ry
|
|
temperature = 76.47145830 K
|
|
Ekin + Etot (const) = -14.44794200 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 1.5 secs
|
|
|
|
per-process dynamical memory: 0.9 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 = 1.50E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 1.6 secs
|
|
|
|
total energy = -14.44884888 Ry
|
|
Harris-Foulkes estimate = -14.44884890 Ry
|
|
estimated scf accuracy < 0.00000119 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.48E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.6 secs
|
|
|
|
total energy = -14.44884903 Ry
|
|
Harris-Foulkes estimate = -14.44884898 Ry
|
|
estimated scf accuracy < 0.00000009 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.11E-09, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 1.6 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7622 7.3243 7.3243 7.5373
|
|
|
|
highest occupied level (ev): 7.5373
|
|
|
|
! total energy = -14.44884903 Ry
|
|
Harris-Foulkes estimate = -14.44884903 Ry
|
|
estimated scf accuracy < 3.1E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01343464 0.01343468 0.01343466
|
|
atom 2 type 1 force = -0.01343464 -0.01343468 -0.01343466
|
|
|
|
Total force = 0.032908 Total SCF correction = 0.000013
|
|
|
|
Entering Dynamics: iteration = 32
|
|
time = 0.0310 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.125982552 -0.125982555 -0.125982554
|
|
Si 0.125982552 0.125982555 0.125982554
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00090620 Ry
|
|
temperature = 95.38448559 K
|
|
Ekin + Etot (const) = -14.44794283 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 1.6 secs
|
|
|
|
per-process dynamical memory: 0.9 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 = 1.79E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 1.6 secs
|
|
|
|
total energy = -14.44901572 Ry
|
|
Harris-Foulkes estimate = -14.44901574 Ry
|
|
estimated scf accuracy < 0.00000143 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.79E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.6 secs
|
|
|
|
total energy = -14.44901590 Ry
|
|
Harris-Foulkes estimate = -14.44901584 Ry
|
|
estimated scf accuracy < 0.00000011 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.36E-09, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 1.6 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7618 7.3373 7.3373 7.5108
|
|
|
|
highest occupied level (ev): 7.5108
|
|
|
|
! total energy = -14.44901590 Ry
|
|
Harris-Foulkes estimate = -14.44901590 Ry
|
|
estimated scf accuracy < 3.7E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01097444 0.01097447 0.01097445
|
|
atom 2 type 1 force = -0.01097444 -0.01097447 -0.01097445
|
|
|
|
Total force = 0.026882 Total SCF correction = 0.000014
|
|
|
|
Entering Dynamics: iteration = 33
|
|
time = 0.0319 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.125741983 -0.125741986 -0.125741984
|
|
Si 0.125741983 0.125741986 0.125741984
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00107227 Ry
|
|
temperature = 112.86499562 K
|
|
Ekin + Etot (const) = -14.44794363 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 1.6 secs
|
|
|
|
per-process dynamical memory: 0.9 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.05E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 1.6 secs
|
|
|
|
total energy = -14.44915751 Ry
|
|
Harris-Foulkes estimate = -14.44915753 Ry
|
|
estimated scf accuracy < 0.00000165 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.06E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.6 secs
|
|
|
|
total energy = -14.44915771 Ry
|
|
Harris-Foulkes estimate = -14.44915765 Ry
|
|
estimated scf accuracy < 0.00000013 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.57E-09, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 1.6 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7616 7.3514 7.3514 7.4823
|
|
|
|
highest occupied level (ev): 7.4823
|
|
|
|
! total energy = -14.44915771 Ry
|
|
Harris-Foulkes estimate = -14.44915771 Ry
|
|
estimated scf accuracy < 4.1E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00831275 0.00831279 0.00831277
|
|
atom 2 type 1 force = -0.00831275 -0.00831279 -0.00831277
|
|
|
|
Total force = 0.020362 Total SCF correction = 0.000015
|
|
|
|
Entering Dynamics: iteration = 34
|
|
time = 0.0329 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.125488653 -0.125488656 -0.125488655
|
|
Si 0.125488653 0.125488656 0.125488655
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00121337 Ry
|
|
temperature = 127.71709544 K
|
|
Ekin + Etot (const) = -14.44794434 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 1.7 secs
|
|
|
|
per-process dynamical memory: 0.9 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 = 2.26E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 1.7 secs
|
|
|
|
total energy = -14.44926442 Ry
|
|
Harris-Foulkes estimate = -14.44926442 Ry
|
|
estimated scf accuracy < 0.00000182 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.28E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.7 secs
|
|
|
|
total energy = -14.44926463 Ry
|
|
Harris-Foulkes estimate = -14.44926456 Ry
|
|
estimated scf accuracy < 0.00000014 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.74E-09, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 1.7 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7614 7.3662 7.3662 7.4524
|
|
|
|
highest occupied level (ev): 7.4524
|
|
|
|
! total energy = -14.44926464 Ry
|
|
Harris-Foulkes estimate = -14.44926463 Ry
|
|
estimated scf accuracy < 4.4E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00549128 0.00549132 0.00549130
|
|
atom 2 type 1 force = -0.00549128 -0.00549132 -0.00549130
|
|
|
|
Total force = 0.013451 Total SCF correction = 0.000015
|
|
|
|
Entering Dynamics: iteration = 35
|
|
time = 0.0339 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.125226895 -0.125226898 -0.125226897
|
|
Si 0.125226895 0.125226898 0.125226897
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00131971 Ry
|
|
temperature = 138.91037986 K
|
|
Ekin + Etot (const) = -14.44794493 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 1.7 secs
|
|
|
|
per-process dynamical memory: 0.9 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 = 2.41E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 1.7 secs
|
|
|
|
total energy = -14.44932887 Ry
|
|
Harris-Foulkes estimate = -14.44932887 Ry
|
|
estimated scf accuracy < 0.00000194 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.42E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.7 secs
|
|
|
|
total energy = -14.44932909 Ry
|
|
Harris-Foulkes estimate = -14.44932902 Ry
|
|
estimated scf accuracy < 0.00000015 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.86E-09, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 1.7 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7613 7.3816 7.3816 7.4215
|
|
|
|
highest occupied level (ev): 7.4215
|
|
|
|
! total energy = -14.44932910 Ry
|
|
Harris-Foulkes estimate = -14.44932910 Ry
|
|
estimated scf accuracy < 4.6E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00255561 0.00255564 0.00255563
|
|
atom 2 type 1 force = -0.00255561 -0.00255564 -0.00255563
|
|
|
|
Total force = 0.006260 Total SCF correction = 0.000016
|
|
|
|
Entering Dynamics: iteration = 36
|
|
time = 0.0348 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.124961214 -0.124961217 -0.124961216
|
|
Si 0.124961214 0.124961217 0.124961216
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00138376 Ry
|
|
temperature = 145.65227577 K
|
|
Ekin + Etot (const) = -14.44794534 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 1.8 secs
|
|
|
|
per-process dynamical memory: 0.9 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 = 2.49E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 1.8 secs
|
|
|
|
total energy = -14.44934613 Ry
|
|
Harris-Foulkes estimate = -14.44934611 Ry
|
|
estimated scf accuracy < 0.00000199 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.49E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.8 secs
|
|
|
|
total energy = -14.44934635 Ry
|
|
Harris-Foulkes estimate = -14.44934628 Ry
|
|
estimated scf accuracy < 0.00000015 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.92E-09, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 1.8 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7612 7.3903 7.3972 7.3972
|
|
|
|
highest occupied level (ev): 7.3972
|
|
|
|
! total energy = -14.44934636 Ry
|
|
Harris-Foulkes estimate = -14.44934636 Ry
|
|
estimated scf accuracy < 4.6E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00044559 -0.00044549 -0.00044553
|
|
atom 2 type 1 force = 0.00044559 0.00044549 0.00044553
|
|
|
|
Total force = 0.001091 Total SCF correction = 0.000016
|
|
|
|
Entering Dynamics: iteration = 37
|
|
time = 0.0358 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.124696217 -0.124696220 -0.124696219
|
|
Si 0.124696217 0.124696220 0.124696219
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00140081 Ry
|
|
temperature = 147.44659556 K
|
|
Ekin + Etot (const) = -14.44794555 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 1.8 secs
|
|
|
|
per-process dynamical memory: 0.9 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.46E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 1.8 secs
|
|
|
|
total energy = -14.44931466 Ry
|
|
Harris-Foulkes estimate = -14.44931464 Ry
|
|
estimated scf accuracy < 0.00000197 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.46E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.8 secs
|
|
|
|
total energy = -14.44931488 Ry
|
|
Harris-Foulkes estimate = -14.44931481 Ry
|
|
estimated scf accuracy < 0.00000015 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.91E-09, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 1.8 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7613 7.3591 7.4128 7.4128
|
|
|
|
highest occupied level (ev): 7.4128
|
|
|
|
! total energy = -14.44931488 Ry
|
|
Harris-Foulkes estimate = -14.44931488 Ry
|
|
estimated scf accuracy < 4.4E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00346086 -0.00346082 -0.00346084
|
|
atom 2 type 1 force = 0.00346086 0.00346082 0.00346084
|
|
|
|
Total force = 0.008477 Total SCF correction = 0.000016
|
|
|
|
Entering Dynamics: iteration = 38
|
|
time = 0.0368 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.124436533 -0.124436535 -0.124436534
|
|
Si 0.124436533 0.124436535 0.124436534
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00136933 Ry
|
|
temperature = 144.13345940 K
|
|
Ekin + Etot (const) = -14.44794555 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 1.9 secs
|
|
|
|
per-process dynamical memory: 0.9 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.35E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 1.9 secs
|
|
|
|
total energy = -14.44923631 Ry
|
|
Harris-Foulkes estimate = -14.44923627 Ry
|
|
estimated scf accuracy < 0.00000188 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.35E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.9 secs
|
|
|
|
total energy = -14.44923651 Ry
|
|
Harris-Foulkes estimate = -14.44923644 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
|
|
|
|
total cpu time spent up to now is 1.9 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7614 7.3286 7.4281 7.4281
|
|
|
|
highest occupied level (ev): 7.4281
|
|
|
|
! total energy = -14.44923652 Ry
|
|
Harris-Foulkes estimate = -14.44923652 Ry
|
|
estimated scf accuracy < 4.1E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00643721 -0.00643718 -0.00643719
|
|
atom 2 type 1 force = 0.00643721 0.00643718 0.00643719
|
|
|
|
Total force = 0.015768 Total SCF correction = 0.000015
|
|
|
|
Entering Dynamics: iteration = 39
|
|
time = 0.0377 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.124186729 -0.124186731 -0.124186730
|
|
Si 0.124186729 0.124186731 0.124186730
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00129118 Ry
|
|
temperature = 135.90713136 K
|
|
Ekin + Etot (const) = -14.44794534 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 1.9 secs
|
|
|
|
per-process dynamical memory: 0.9 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 = 2.16E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 1.9 secs
|
|
|
|
total energy = -14.44911623 Ry
|
|
Harris-Foulkes estimate = -14.44911619 Ry
|
|
estimated scf accuracy < 0.00000173 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.17E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.9 secs
|
|
|
|
total energy = -14.44911642 Ry
|
|
Harris-Foulkes estimate = -14.44911636 Ry
|
|
estimated scf accuracy < 0.00000014 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.70E-09, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 1.9 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7617 7.2994 7.4429 7.4429
|
|
|
|
highest occupied level (ev): 7.4429
|
|
|
|
! total energy = -14.44911642 Ry
|
|
Harris-Foulkes estimate = -14.44911642 Ry
|
|
estimated scf accuracy < 3.6E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00932066 -0.00932063 -0.00932064
|
|
atom 2 type 1 force = 0.00932066 0.00932063 0.00932064
|
|
|
|
Total force = 0.022831 Total SCF correction = 0.000014
|
|
|
|
Entering Dynamics: iteration = 40
|
|
time = 0.0387 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123951231 -0.123951234 -0.123951233
|
|
Si 0.123951231 0.123951234 0.123951233
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00117149 Ry
|
|
temperature = 123.30937605 K
|
|
Ekin + Etot (const) = -14.44794493 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 2.0 secs
|
|
|
|
per-process dynamical memory: 0.9 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.91E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 2.0 secs
|
|
|
|
total energy = -14.44896261 Ry
|
|
Harris-Foulkes estimate = -14.44896257 Ry
|
|
estimated scf accuracy < 0.00000154 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.92E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 2.0 secs
|
|
|
|
total energy = -14.44896277 Ry
|
|
Harris-Foulkes estimate = -14.44896272 Ry
|
|
estimated scf accuracy < 0.00000012 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.51E-09, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 2.0 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7620 7.2718 7.4569 7.4569
|
|
|
|
highest occupied level (ev): 7.4569
|
|
|
|
! total energy = -14.44896278 Ry
|
|
Harris-Foulkes estimate = -14.44896278 Ry
|
|
estimated scf accuracy < 3.1E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01205750 -0.01205748 -0.01205749
|
|
atom 2 type 1 force = 0.01205750 0.01205748 0.01205749
|
|
|
|
Total force = 0.029535 Total SCF correction = 0.000013
|
|
|
|
Entering Dynamics: iteration = 41
|
|
time = 0.0397 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123734242 -0.123734244 -0.123734243
|
|
Si 0.123734242 0.123734244 0.123734243
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00101843 Ry
|
|
temperature = 107.19773106 K
|
|
Ekin + Etot (const) = -14.44794435 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 2.0 secs
|
|
|
|
per-process dynamical memory: 0.9 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 = 1.61E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 2.0 secs
|
|
|
|
total energy = -14.44878610 Ry
|
|
Harris-Foulkes estimate = -14.44878606 Ry
|
|
estimated scf accuracy < 0.00000130 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.62E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 2.0 secs
|
|
|
|
total energy = -14.44878624 Ry
|
|
Harris-Foulkes estimate = -14.44878619 Ry
|
|
estimated scf accuracy < 0.00000010 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.29E-09, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 2.0 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7623 7.2465 7.4697 7.4697
|
|
|
|
highest occupied level (ev): 7.4697
|
|
|
|
! total energy = -14.44878624 Ry
|
|
Harris-Foulkes estimate = -14.44878624 Ry
|
|
estimated scf accuracy < 2.6E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01459537 -0.01459535 -0.01459536
|
|
atom 2 type 1 force = 0.01459537 0.01459535 0.01459536
|
|
|
|
Total force = 0.035751 Total SCF correction = 0.000012
|
|
|
|
Entering Dynamics: iteration = 42
|
|
time = 0.0406 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123539655 -0.123539657 -0.123539656
|
|
Si 0.123539655 0.123539657 0.123539656
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00084259 Ry
|
|
temperature = 88.68993864 K
|
|
Ekin + Etot (const) = -14.44794365 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 2.1 secs
|
|
|
|
per-process dynamical memory: 0.9 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 = 1.27E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 2.1 secs
|
|
|
|
total energy = -14.44859913 Ry
|
|
Harris-Foulkes estimate = -14.44859909 Ry
|
|
estimated scf accuracy < 0.00000104 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.30E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 2.1 secs
|
|
|
|
total energy = -14.44859924 Ry
|
|
Harris-Foulkes estimate = -14.44859920 Ry
|
|
estimated scf accuracy < 0.00000008 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.04E-09, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 2.1 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7627 7.2238 7.4813 7.4813
|
|
|
|
highest occupied level (ev): 7.4813
|
|
|
|
! total energy = -14.44859924 Ry
|
|
Harris-Foulkes estimate = -14.44859924 Ry
|
|
estimated scf accuracy < 2.0E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01688441 -0.01688440 -0.01688440
|
|
atom 2 type 1 force = 0.01688441 0.01688440 0.01688440
|
|
|
|
Total force = 0.041358 Total SCF correction = 0.000011
|
|
|
|
Entering Dynamics: iteration = 43
|
|
time = 0.0416 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123370985 -0.123370986 -0.123370986
|
|
Si 0.123370985 0.123370986 0.123370986
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00065636 Ry
|
|
temperature = 69.08772921 K
|
|
Ekin + Etot (const) = -14.44794287 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 2.1 secs
|
|
|
|
per-process dynamical memory: 0.9 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 = 9.44E-09, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 2.1 secs
|
|
|
|
total energy = -14.44841498 Ry
|
|
Harris-Foulkes estimate = -14.44841495 Ry
|
|
estimated scf accuracy < 0.00000078 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.75E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 2.1 secs
|
|
|
|
total energy = -14.44841506 Ry
|
|
Harris-Foulkes estimate = -14.44841503 Ry
|
|
estimated scf accuracy < 0.00000006 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.78E-10, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 2.1 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7630 7.2041 7.4913 7.4913
|
|
|
|
highest occupied level (ev): 7.4913
|
|
|
|
! total energy = -14.44841506 Ry
|
|
Harris-Foulkes estimate = -14.44841506 Ry
|
|
estimated scf accuracy < 1.4E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01887887 -0.01887886 -0.01887886
|
|
atom 2 type 1 force = 0.01887887 0.01887886 0.01887886
|
|
|
|
Total force = 0.046244 Total SCF correction = 0.000010
|
|
|
|
Entering Dynamics: iteration = 44
|
|
time = 0.0426 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123231293 -0.123231294 -0.123231294
|
|
Si 0.123231293 0.123231294 0.123231294
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00047298 Ry
|
|
temperature = 49.78469720 K
|
|
Ekin + Etot (const) = -14.44794209 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 2.2 secs
|
|
|
|
per-process dynamical memory: 1.0 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 = 6.42E-09, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 2.2 secs
|
|
|
|
total energy = -14.44824688 Ry
|
|
Harris-Foulkes estimate = -14.44824686 Ry
|
|
estimated scf accuracy < 0.00000053 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.66E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 2.2 secs
|
|
|
|
total energy = -14.44824694 Ry
|
|
Harris-Foulkes estimate = -14.44824692 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.34E-10, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 2.2 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7633 7.1879 7.4996 7.4996
|
|
|
|
highest occupied level (ev): 7.4996
|
|
|
|
! total energy = -14.44824694 Ry
|
|
Harris-Foulkes estimate = -14.44824694 Ry
|
|
estimated scf accuracy < 9.5E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.02053788 -0.02053787 -0.02053787
|
|
atom 2 type 1 force = 0.02053788 0.02053787 0.02053787
|
|
|
|
Total force = 0.050307 Total SCF correction = 0.000008
|
|
|
|
Entering Dynamics: iteration = 45
|
|
time = 0.0435 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123123126 -0.123123126 -0.123123126
|
|
Si 0.123123126 0.123123126 0.123123126
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00030558 Ry
|
|
temperature = 32.16516980 K
|
|
Ekin + Etot (const) = -14.44794135 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 2.2 secs
|
|
|
|
per-process dynamical memory: 1.0 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 = 3.81E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 2.2 secs
|
|
|
|
total energy = -14.44810697 Ry
|
|
Harris-Foulkes estimate = -14.44810696 Ry
|
|
estimated scf accuracy < 0.00000032 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.98E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 2.2 secs
|
|
|
|
total energy = -14.44810701 Ry
|
|
Harris-Foulkes estimate = -14.44810699 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.21E-10, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 2.2 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7636 7.1753 7.5061 7.5061
|
|
|
|
highest occupied level (ev): 7.5061
|
|
|
|
! total energy = -14.44810701 Ry
|
|
Harris-Foulkes estimate = -14.44810701 Ry
|
|
estimated scf accuracy < 5.3E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.02182698 -0.02182698 -0.02182698
|
|
atom 2 type 1 force = 0.02182698 0.02182698 0.02182698
|
|
|
|
Total force = 0.053465 Total SCF correction = 0.000006
|
|
|
|
Entering Dynamics: iteration = 46
|
|
time = 0.0445 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123048461 -0.123048461 -0.123048461
|
|
Si 0.123048461 0.123048461 0.123048461
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00016627 Ry
|
|
temperature = 17.50165771 K
|
|
Ekin + Etot (const) = -14.44794073 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 2.3 secs
|
|
|
|
per-process dynamical memory: 1.0 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 = 1.68E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 2.3 secs
|
|
|
|
total energy = -14.44800542 Ry
|
|
Harris-Foulkes estimate = -14.44800542 Ry
|
|
estimated scf accuracy < 0.00000015 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.89E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 2.3 secs
|
|
|
|
total energy = -14.44800544 Ry
|
|
Harris-Foulkes estimate = -14.44800543 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.55E-10, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 2.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7638 7.1666 7.5105 7.5105
|
|
|
|
highest occupied level (ev): 7.5105
|
|
|
|
! total energy = -14.44800544 Ry
|
|
Harris-Foulkes estimate = -14.44800544 Ry
|
|
estimated scf accuracy < 2.5E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.02271889 -0.02271890 -0.02271889
|
|
atom 2 type 1 force = 0.02271889 0.02271890 0.02271889
|
|
|
|
Total force = 0.055650 Total SCF correction = 0.000004
|
|
|
|
Entering Dynamics: iteration = 47
|
|
time = 0.0455 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123008669 -0.123008668 -0.123008669
|
|
Si 0.123008669 0.123008668 0.123008669
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00006516 Ry
|
|
temperature = 6.85895277 K
|
|
Ekin + Etot (const) = -14.44794028 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 2.3 secs
|
|
|
|
per-process dynamical memory: 1.0 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 = 4.59E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 2.3 secs
|
|
|
|
total energy = -14.44794964 Ry
|
|
Harris-Foulkes estimate = -14.44794964 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.50E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 2.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7639 7.1620 7.5129 7.5129
|
|
|
|
highest occupied level (ev): 7.5129
|
|
|
|
! total energy = -14.44794964 Ry
|
|
Harris-Foulkes estimate = -14.44794964 Ry
|
|
estimated scf accuracy < 3.5E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.02319839 -0.02319840 -0.02319840
|
|
atom 2 type 1 force = 0.02319839 0.02319840 0.02319840
|
|
|
|
Total force = 0.056824 Total SCF correction = 0.000010
|
|
|
|
Entering Dynamics: iteration = 48
|
|
time = 0.0464 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123004485 -0.123004484 -0.123004485
|
|
Si 0.123004485 0.123004484 0.123004485
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00000962 Ry
|
|
temperature = 1.01254993 K
|
|
Ekin + Etot (const) = -14.44794002 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 2.4 secs
|
|
|
|
per-process dynamical memory: 1.0 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 = 4.72E-11, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 2.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7639 7.1616 7.5131 7.5131
|
|
|
|
highest occupied level (ev): 7.5131
|
|
|
|
! total energy = -14.44794371 Ry
|
|
Harris-Foulkes estimate = -14.44794371 Ry
|
|
estimated scf accuracy < 4.7E-10 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.02324560 -0.02324561 -0.02324560
|
|
atom 2 type 1 force = 0.02324560 0.02324561 0.02324560
|
|
|
|
Total force = 0.056940 Total SCF correction = 0.000006
|
|
|
|
Entering Dynamics: iteration = 49
|
|
time = 0.0474 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123035982 -0.123035980 -0.123035981
|
|
Si 0.123035982 0.123035980 0.123035981
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00000371 Ry
|
|
temperature = 0.39056068 K
|
|
Ekin + Etot (const) = -14.44794000 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
first order wave-functions extrapolation
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
|
|
total cpu time spent up to now is 2.4 secs
|
|
|
|
per-process dynamical memory: 1.0 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 = 4.90E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 2.4 secs
|
|
|
|
total energy = -14.44798806 Ry
|
|
Harris-Foulkes estimate = -14.44798806 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.54E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 2.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7638 7.1653 7.5112 7.5112
|
|
|
|
highest occupied level (ev): 7.5112
|
|
|
|
! total energy = -14.44798806 Ry
|
|
Harris-Foulkes estimate = -14.44798806 Ry
|
|
estimated scf accuracy < 2.3E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.02286399 -0.02286400 -0.02286399
|
|
atom 2 type 1 force = 0.02286399 0.02286400 0.02286399
|
|
|
|
Total force = 0.056005 Total SCF correction = 0.000008
|
|
|
|
Entering Dynamics: iteration = 50
|
|
time = 0.0484 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123102573 -0.123102571 -0.123102572
|
|
Si 0.123102573 0.123102571 0.123102572
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00004786 Ry
|
|
temperature = 5.03736538 K
|
|
Ekin + Etot (const) = -14.44794021 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
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
|
|
|
|
init_run : 0.02s CPU 0.02s WALL ( 1 calls)
|
|
electrons : 0.40s CPU 0.40s WALL ( 50 calls)
|
|
update_pot : 0.07s CPU 0.09s WALL ( 49 calls)
|
|
forces : 0.03s CPU 0.06s WALL ( 50 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 0.16s CPU 0.20s WALL ( 196 calls)
|
|
sum_band : 0.08s CPU 0.07s WALL ( 196 calls)
|
|
v_of_rho : 0.14s CPU 0.11s WALL ( 197 calls)
|
|
mix_rho : 0.02s CPU 0.02s WALL ( 196 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.01s CPU 0.02s WALL ( 393 calls)
|
|
cegterg : 0.14s CPU 0.18s WALL ( 196 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 0.13s CPU 0.15s WALL ( 504 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 307 calls)
|
|
cdiaghg : 0.01s CPU 0.02s WALL ( 405 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 0.12s CPU 0.15s WALL ( 504 calls)
|
|
h_psi:calbec : 0.00s CPU 0.01s WALL ( 504 calls)
|
|
vloc_psi : 0.12s CPU 0.14s WALL ( 504 calls)
|
|
add_vuspsi : 0.00s CPU 0.00s WALL ( 504 calls)
|
|
|
|
General routines
|
|
calbec : 0.00s CPU 0.01s WALL ( 752 calls)
|
|
fft : 0.06s CPU 0.06s WALL ( 985 calls)
|
|
fftw : 0.16s CPU 0.14s WALL ( 4306 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 97 calls)
|
|
|
|
|
|
PWSCF : 2.36s CPU 2.45s WALL
|
|
|
|
|
|
This run was terminated on: 10:11:13 12Jul2017
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|