mirror of https://gitlab.com/QEF/q-e.git
7547 lines
235 KiB
Plaintext
7547 lines
235 KiB
Plaintext
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Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 14:47:51
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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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Parallel version (MPI), running on 4 processors
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R & G space division: proc/nbgrp/npool/nimage = 4
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Waiting for input...
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Reading input from standard input
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Message from routine read_cards :
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DEPRECATED: no units specified in ATOMIC_POSITIONS card
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Message from routine read_cards :
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ATOMIC_POSITIONS: units set to alat
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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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Subspace diagonalization in iterative solution of the eigenvalue problem:
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a serial algorithm will be used
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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 30 30 7 216 216 27
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Max 31 31 8 218 218 29
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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 = 100
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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/pietro/espresso-svn/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 > 0.11Mb
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Estimated total allocated dynamical RAM > 0.46Mb
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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: 3.6 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 = -14.43208774 Ry
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Harris-Foulkes estimate = -14.55437419 Ry
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estimated scf accuracy < 0.32495684 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 = -14.44688265 Ry
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Harris-Foulkes estimate = -14.44915328 Ry
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estimated scf accuracy < 0.01102811 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 = -14.44791641 Ry
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Harris-Foulkes estimate = -14.44788576 Ry
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estimated scf accuracy < 0.00021323 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 = 2.67E-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 = -14.44793496 Ry
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Harris-Foulkes estimate = -14.44793490 Ry
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estimated scf accuracy < 0.00000250 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 = 3.13E-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 = -14.44793723 Ry
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Harris-Foulkes estimate = -14.44793758 Ry
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estimated scf accuracy < 0.00000135 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 = 1.68E-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 = -14.44793723 Ry
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Harris-Foulkes estimate = -14.44793729 Ry
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estimated scf accuracy < 0.00000025 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 = 3.18E-09, avg # of iterations = 3.0
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total cpu time spent up to now is 0.0 secs
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total energy = -14.44793734 Ry
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Harris-Foulkes estimate = -14.44793738 Ry
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estimated scf accuracy < 0.00000020 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 = 2.56E-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 = -14.44793729 Ry
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Harris-Foulkes estimate = -14.44793734 Ry
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estimated scf accuracy < 0.00000008 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 = 1.06E-09, avg # of iterations = 3.0
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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 = -14.44793739 Ry
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estimated scf accuracy < 0.00000025 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 = 1.06E-09, avg # of iterations = 3.0
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total cpu time spent up to now is 0.0 secs
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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 < 0.00000002 Ry
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iteration # 11 ecut= 8.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 2.87E-10, avg # of iterations = 1.0
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total cpu time spent up to now is 0.0 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 < 5.8E-09 Ry
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convergence has been achieved in 11 iterations
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Forces acting on atoms (Cartesian axes, Ry/au):
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atom 1 type 1 force = -0.02329804 -0.02329807 -0.02329797
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atom 2 type 1 force = 0.02329804 0.02329807 0.02329797
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Total force = 0.057068 Total SCF correction = 0.000003
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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: 3.8 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 = 1.54E-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 = 3.90E-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 = 1.60E-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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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 < 5.1E-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 = -0.02308289 -0.02308256 -0.02308284
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atom 2 type 1 force = 0.02308289 0.02308256 0.02308284
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Total force = 0.056541 Total SCF correction = 0.000002
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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 = 2.65358823 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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first order charge density extrapolation
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total cpu time spent up to now is 0.2 secs
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per-process dynamical memory: 3.8 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 = 5.85E-10, 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 = -14.44803679 Ry
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Harris-Foulkes estimate = -14.44803679 Ry
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estimated scf accuracy < 0.00000004 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 = 4.65E-10, avg # of iterations = 2.0
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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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-4.7637 7.1693 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 < 3.0E-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 = -0.02244268 -0.02244229 -0.02244267
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atom 2 type 1 force = 0.02244268 0.02244229 0.02244267
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Total force = 0.054973 Total SCF correction = 0.000008
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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 -0.123158952 -0.123158950 -0.123158951
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Si 0.123158952 0.123158950 0.123158951
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kinetic energy (Ekin) = 0.00009899 Ry
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temperature = 10.41947702 K
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Ekin + Etot (const) = -14.44793780 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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second order wave-functions extrapolation
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second order charge density extrapolation
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total cpu time spent up to now is 0.2 secs
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per-process dynamical memory: 3.8 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 8.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-06, avg # of iterations = 2.0
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Threshold (ethr) on eigenvalues was too large:
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Diagonalizing with lowered threshold
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Davidson diagonalization with overlap
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ethr = 1.69E-11, avg # of iterations = 4.0
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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 = -14.44815430 Ry
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estimated scf accuracy < 2.7E-09 Ry
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convergence has been achieved in 1 iterations
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Forces acting on atoms (Cartesian axes, Ry/au):
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atom 1 type 1 force = -0.02139716 -0.02139703 -0.02139640
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atom 2 type 1 force = 0.02139716 0.02139703 0.02139640
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Total force = 0.052411 Total SCF correction = 0.000006
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Entering Dynamics: iteration = 4
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time = 0.0039 pico-seconds
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ATOMIC_POSITIONS (alat)
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Si -0.123279555 -0.123279552 -0.123279553
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Si 0.123279555 0.123279552 0.123279553
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kinetic energy (Ekin) = 0.00021595 Ry
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temperature = 22.73045809 K
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Ekin + Etot (const) = -14.44793835 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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second order wave-functions extrapolation
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second order charge density extrapolation
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total cpu time spent up to now is 0.3 secs
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per-process dynamical memory: 3.8 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 8.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-06, avg # of iterations = 2.0
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Threshold (ethr) on eigenvalues was too large:
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Diagonalizing with lowered threshold
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Davidson diagonalization with overlap
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ethr = 3.61E-10, avg # of iterations = 2.0
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total cpu time spent up to now is 0.3 secs
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total energy = -14.44830661 Ry
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Harris-Foulkes estimate = -14.44830663 Ry
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estimated scf accuracy < 0.00000004 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 = 4.85E-10, avg # of iterations = 3.0
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total cpu time spent up to now is 0.3 secs
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total energy = -14.44830662 Ry
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Harris-Foulkes estimate = -14.44830663 Ry
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estimated scf accuracy < 0.00000004 Ry
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iteration # 3 ecut= 8.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 4.85E-10, avg # of iterations = 3.0
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total cpu time spent up to now is 0.3 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 7.1935 7.4967 7.4967
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highest occupied level (ev): 7.4967
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! total energy = -14.44830662 Ry
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Harris-Foulkes estimate = -14.44830662 Ry
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estimated scf accuracy < 4.5E-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 = -0.01996066 -0.01996099 -0.01996094
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atom 2 type 1 force = 0.01996066 0.01996099 0.01996094
|
|
|
|
Total force = 0.048894 Total SCF correction = 0.000005
|
|
|
|
Entering Dynamics: iteration = 5
|
|
time = 0.0048 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123430797 -0.123430793 -0.123430794
|
|
Si 0.123430797 0.123430793 0.123430794
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00036758 Ry
|
|
temperature = 38.69102497 K
|
|
Ekin + Etot (const) = -14.44793904 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
per-process dynamical memory: 3.8 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 1.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.36E-11, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
total energy = -14.44848272 Ry
|
|
Harris-Foulkes estimate = -14.44848273 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.98E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 0.3 secs
|
|
|
|
total energy = -14.44848272 Ry
|
|
Harris-Foulkes estimate = -14.44848273 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.62E-10, avg # of iterations = 2.0
|
|
|
|
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 7.2111 7.4877 7.4877
|
|
|
|
highest occupied level (ev): 7.4877
|
|
|
|
! total energy = -14.44848272 Ry
|
|
Harris-Foulkes estimate = -14.44848272 Ry
|
|
estimated scf accuracy < 9.1E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01816665 -0.01816666 -0.01816668
|
|
atom 2 type 1 force = 0.01816665 0.01816666 0.01816668
|
|
|
|
Total force = 0.044499 Total SCF correction = 0.000004
|
|
|
|
Entering Dynamics: iteration = 6
|
|
time = 0.0058 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123609923 -0.123609919 -0.123609920
|
|
Si 0.123609923 0.123609919 0.123609920
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00054289 Ry
|
|
temperature = 57.14338184 K
|
|
Ekin + Etot (const) = -14.44793983 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
per-process dynamical memory: 3.8 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.40E-11, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
total energy = -14.44866990 Ry
|
|
Harris-Foulkes estimate = -14.44866991 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.67E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
total energy = -14.44866990 Ry
|
|
Harris-Foulkes estimate = -14.44866991 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.31E-10, avg # of iterations = 2.0
|
|
|
|
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):
|
|
|
|
-4.7625 7.2320 7.4771 7.4771
|
|
|
|
highest occupied level (ev): 7.4771
|
|
|
|
! total energy = -14.44866990 Ry
|
|
Harris-Foulkes estimate = -14.44866990 Ry
|
|
estimated scf accuracy < 9.2E-11 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01605178 -0.01605176 -0.01605173
|
|
atom 2 type 1 force = 0.01605178 0.01605176 0.01605173
|
|
|
|
Total force = 0.039319 Total SCF correction = 0.000001
|
|
|
|
Entering Dynamics: iteration = 7
|
|
time = 0.0068 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123813688 -0.123813683 -0.123813684
|
|
Si 0.123813688 0.123813683 0.123813684
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00072923 Ry
|
|
temperature = 76.75760769 K
|
|
Ekin + Etot (const) = -14.44794067 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 0.5 secs
|
|
|
|
per-process dynamical memory: 3.8 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 = 4.13E-12, avg # of iterations = 5.0
|
|
|
|
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):
|
|
|
|
-4.7622 7.2558 7.4650 7.4650
|
|
|
|
highest occupied level (ev): 7.4650
|
|
|
|
! total energy = -14.44885478 Ry
|
|
Harris-Foulkes estimate = -14.44885478 Ry
|
|
estimated scf accuracy < 3.7E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01365912 -0.01365928 -0.01365929
|
|
atom 2 type 1 force = 0.01365912 0.01365928 0.01365929
|
|
|
|
Total force = 0.033458 Total SCF correction = 0.000010
|
|
|
|
Entering Dynamics: iteration = 8
|
|
time = 0.0077 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.124038419 -0.124038413 -0.124038414
|
|
Si 0.124038419 0.124038413 0.124038414
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00091329 Ry
|
|
temperature = 96.13115730 K
|
|
Ekin + Etot (const) = -14.44794149 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 0.5 secs
|
|
|
|
per-process dynamical memory: 3.8 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.95E-11, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 0.5 secs
|
|
|
|
total energy = -14.44902424 Ry
|
|
Harris-Foulkes estimate = -14.44902426 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.25E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 0.5 secs
|
|
|
|
total energy = -14.44902425 Ry
|
|
Harris-Foulkes estimate = -14.44902426 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.37E-10, avg # of iterations = 3.0
|
|
|
|
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):
|
|
|
|
-4.7618 7.2821 7.4516 7.4516
|
|
|
|
highest occupied level (ev): 7.4516
|
|
|
|
! total energy = -14.44902425 Ry
|
|
Harris-Foulkes estimate = -14.44902425 Ry
|
|
estimated scf accuracy < 3.5E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01103625 -0.01103627 -0.01103627
|
|
atom 2 type 1 force = 0.01103625 0.01103627 0.01103627
|
|
|
|
Total force = 0.027033 Total SCF correction = 0.000004
|
|
|
|
Entering Dynamics: iteration = 9
|
|
time = 0.0087 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.124280090 -0.124280084 -0.124280084
|
|
Si 0.124280090 0.124280084 0.124280084
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00108202 Ry
|
|
temperature = 113.89166546 K
|
|
Ekin + Etot (const) = -14.44794223 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 0.6 secs
|
|
|
|
per-process dynamical memory: 3.8 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.32E-11, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 0.6 secs
|
|
|
|
total energy = -14.44916645 Ry
|
|
Harris-Foulkes estimate = -14.44916646 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.43E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 0.6 secs
|
|
|
|
total energy = -14.44916645 Ry
|
|
Harris-Foulkes estimate = -14.44916646 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.43E-10, avg # of iterations = 2.0
|
|
|
|
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):
|
|
|
|
-4.7616 7.3104 7.4373 7.4373
|
|
|
|
highest occupied level (ev): 7.4373
|
|
|
|
! total energy = -14.44916646 Ry
|
|
Harris-Foulkes estimate = -14.44916646 Ry
|
|
estimated scf accuracy < 1.3E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00823432 -0.00823446 -0.00823439
|
|
atom 2 type 1 force = 0.00823432 0.00823446 0.00823439
|
|
|
|
Total force = 0.020170 Total SCF correction = 0.000001
|
|
|
|
Entering Dynamics: iteration = 10
|
|
time = 0.0097 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.124534400 -0.124534393 -0.124534394
|
|
Si 0.124534400 0.124534393 0.124534394
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00122362 Ry
|
|
temperature = 128.79587354 K
|
|
Ekin + Etot (const) = -14.44794284 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 0.7 secs
|
|
|
|
per-process dynamical memory: 3.8 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 = 6.15E-12, avg # of iterations = 3.0
|
|
|
|
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):
|
|
|
|
-4.7614 7.3402 7.4223 7.4223
|
|
|
|
highest occupied level (ev): 7.4223
|
|
|
|
! total energy = -14.44927160 Ry
|
|
Harris-Foulkes estimate = -14.44927160 Ry
|
|
estimated scf accuracy < 9.5E-10 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00530648 -0.00530662 -0.00530671
|
|
atom 2 type 1 force = 0.00530648 0.00530662 0.00530671
|
|
|
|
Total force = 0.012998 Total SCF correction = 0.000007
|
|
|
|
Entering Dynamics: iteration = 11
|
|
time = 0.0106 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.124796855 -0.124796849 -0.124796849
|
|
Si 0.124796855 0.124796849 0.124796849
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00132832 Ry
|
|
temperature = 139.81674561 K
|
|
Ekin + Etot (const) = -14.44794327 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 0.8 secs
|
|
|
|
per-process dynamical memory: 3.8 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.45E-11, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 0.8 secs
|
|
|
|
total energy = -14.44933258 Ry
|
|
Harris-Foulkes estimate = -14.44933259 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.37E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 0.8 secs
|
|
|
|
total energy = -14.44933258 Ry
|
|
Harris-Foulkes estimate = -14.44933259 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.37E-10, avg # of iterations = 2.0
|
|
|
|
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):
|
|
|
|
-4.7613 7.3710 7.4068 7.4068
|
|
|
|
highest occupied level (ev): 7.4068
|
|
|
|
! total energy = -14.44933259 Ry
|
|
Harris-Foulkes estimate = -14.44933259 Ry
|
|
estimated scf accuracy < 1.6E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00230629 -0.00230649 -0.00230640
|
|
atom 2 type 1 force = 0.00230629 0.00230649 0.00230640
|
|
|
|
Total force = 0.005649 Total SCF correction = 0.000003
|
|
|
|
Entering Dynamics: iteration = 12
|
|
time = 0.0116 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.125062851 -0.125062844 -0.125062844
|
|
Si 0.125062851 0.125062844 0.125062844
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00138907 Ry
|
|
temperature = 146.21153904 K
|
|
Ekin + Etot (const) = -14.44794351 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 0.9 secs
|
|
|
|
per-process dynamical memory: 3.8 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.32E-11, avg # of iterations = 3.0
|
|
|
|
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):
|
|
|
|
-4.7612 7.3912 7.3912 7.4023
|
|
|
|
highest occupied level (ev): 7.4023
|
|
|
|
! total energy = -14.44934551 Ry
|
|
Harris-Foulkes estimate = -14.44934551 Ry
|
|
estimated scf accuracy < 2.4E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00071154 0.00071150 0.00071179
|
|
atom 2 type 1 force = -0.00071154 -0.00071150 -0.00071179
|
|
|
|
Total force = 0.001743 Total SCF correction = 0.000019
|
|
|
|
Entering Dynamics: iteration = 13
|
|
time = 0.0126 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.125327754 -0.125327748 -0.125327747
|
|
Si 0.125327754 0.125327748 0.125327747
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00140197 Ry
|
|
temperature = 147.56924453 K
|
|
Ekin + Etot (const) = -14.44794354 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 1.0 secs
|
|
|
|
per-process dynamical memory: 3.8 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 = 1.75E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 1.0 secs
|
|
|
|
total energy = -14.44930982 Ry
|
|
Harris-Foulkes estimate = -14.44930983 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.51E-10, avg # of iterations = 3.0
|
|
|
|
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):
|
|
|
|
-4.7613 7.3756 7.3756 7.4335
|
|
|
|
highest occupied level (ev): 7.4335
|
|
|
|
! total energy = -14.44930982 Ry
|
|
Harris-Foulkes estimate = -14.44930982 Ry
|
|
estimated scf accuracy < 8.9E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00369588 0.00369589 0.00369585
|
|
atom 2 type 1 force = -0.00369588 -0.00369589 -0.00369585
|
|
|
|
Total force = 0.009053 Total SCF correction = 0.000034
|
|
|
|
Entering Dynamics: iteration = 14
|
|
time = 0.0135 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.125586984 -0.125586978 -0.125586977
|
|
Si 0.125586984 0.125586978 0.125586977
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00136647 Ry
|
|
temperature = 143.83226061 K
|
|
Ekin + Etot (const) = -14.44794335 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 1.1 secs
|
|
|
|
per-process dynamical memory: 3.8 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 = 4.22E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 1.1 secs
|
|
|
|
total energy = -14.44922830 Ry
|
|
Harris-Foulkes estimate = -14.44922834 Ry
|
|
estimated scf accuracy < 0.00000006 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.65E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 1.1 secs
|
|
|
|
total energy = -14.44922831 Ry
|
|
Harris-Foulkes estimate = -14.44922834 Ry
|
|
estimated scf accuracy < 0.00000007 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.65E-10, avg # of iterations = 2.0
|
|
|
|
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):
|
|
|
|
-4.7615 7.3604 7.3604 7.4641
|
|
|
|
highest occupied level (ev): 7.4641
|
|
|
|
! total energy = -14.44922832 Ry
|
|
Harris-Foulkes estimate = -14.44922832 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 = 0.00659524 0.00659503 0.00659501
|
|
atom 2 type 1 force = -0.00659524 -0.00659503 -0.00659501
|
|
|
|
Total force = 0.016155 Total SCF correction = 0.000004
|
|
|
|
Entering Dynamics: iteration = 15
|
|
time = 0.0145 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.125836091 -0.125836086 -0.125836084
|
|
Si 0.125836091 0.125836086 0.125836084
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00128535 Ry
|
|
temperature = 135.29342138 K
|
|
Ekin + Etot (const) = -14.44794297 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 1.2 secs
|
|
|
|
per-process dynamical memory: 3.8 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 = 1.23E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 1.2 secs
|
|
|
|
total energy = -14.44910689 Ry
|
|
Harris-Foulkes estimate = -14.44910691 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.24E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 1.2 secs
|
|
|
|
total energy = -14.44910690 Ry
|
|
Harris-Foulkes estimate = -14.44910690 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.60E-10, 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):
|
|
|
|
-4.7617 7.3458 7.3458 7.4935
|
|
|
|
highest occupied level (ev): 7.4935
|
|
|
|
! total energy = -14.44910690 Ry
|
|
Harris-Foulkes estimate = -14.44910690 Ry
|
|
estimated scf accuracy < 1.5E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00936219 0.00936209 0.00936218
|
|
atom 2 type 1 force = -0.00936219 -0.00936209 -0.00936218
|
|
|
|
Total force = 0.022933 Total SCF correction = 0.000003
|
|
|
|
Entering Dynamics: iteration = 16
|
|
time = 0.0155 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126070827 -0.126070823 -0.126070820
|
|
Si 0.126070827 0.126070823 0.126070820
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00116447 Ry
|
|
temperature = 122.56970608 K
|
|
Ekin + Etot (const) = -14.44794243 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 1.3 secs
|
|
|
|
per-process dynamical memory: 3.8 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 = 6.77E-11, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 1.3 secs
|
|
|
|
total energy = -14.44895407 Ry
|
|
Harris-Foulkes estimate = -14.44895408 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.65E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 1.3 secs
|
|
|
|
total energy = -14.44895407 Ry
|
|
Harris-Foulkes estimate = -14.44895408 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.65E-10, avg # of iterations = 3.0
|
|
|
|
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):
|
|
|
|
-4.7620 7.3321 7.3321 7.5213
|
|
|
|
highest occupied level (ev): 7.5213
|
|
|
|
! total energy = -14.44895408 Ry
|
|
Harris-Foulkes estimate = -14.44895408 Ry
|
|
estimated scf accuracy < 3.4E-11 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01195273 0.01195267 0.01195262
|
|
atom 2 type 1 force = -0.01195273 -0.01195267 -0.01195262
|
|
|
|
Total force = 0.029278 Total SCF correction = 0.000002
|
|
|
|
Entering Dynamics: iteration = 17
|
|
time = 0.0164 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126287217 -0.126287213 -0.126287210
|
|
Si 0.126287217 0.126287213 0.126287210
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00101231 Ry
|
|
temperature = 106.55405008 K
|
|
Ekin + Etot (const) = -14.44794177 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 1.4 secs
|
|
|
|
per-process dynamical memory: 3.8 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-12, avg # of iterations = 3.0
|
|
|
|
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):
|
|
|
|
-4.7623 7.3195 7.3195 7.5469
|
|
|
|
highest occupied level (ev): 7.5469
|
|
|
|
! total energy = -14.44878040 Ry
|
|
Harris-Foulkes estimate = -14.44878040 Ry
|
|
estimated scf accuracy < 7.6E-10 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01432620 0.01432614 0.01432597
|
|
atom 2 type 1 force = -0.01432620 -0.01432614 -0.01432597
|
|
|
|
Total force = 0.035092 Total SCF correction = 0.000012
|
|
|
|
Entering Dynamics: iteration = 18
|
|
time = 0.0174 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126481617 -0.126481614 -0.126481611
|
|
Si 0.126481617 0.126481614 0.126481611
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00083938 Ry
|
|
temperature = 88.35135654 K
|
|
Ekin + Etot (const) = -14.44794102 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 1.5 secs
|
|
|
|
per-process dynamical memory: 3.8 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.04E-11, avg # of iterations = 2.0
|
|
|
|
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):
|
|
|
|
-4.7626 7.3082 7.3082 7.5700
|
|
|
|
highest occupied level (ev): 7.5700
|
|
|
|
! total energy = -14.44859768 Ry
|
|
Harris-Foulkes estimate = -14.44859769 Ry
|
|
estimated scf accuracy < 5.6E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01644721 0.01644634 0.01644653
|
|
atom 2 type 1 force = -0.01644721 -0.01644634 -0.01644653
|
|
|
|
Total force = 0.040286 Total SCF correction = 0.000031
|
|
|
|
Entering Dynamics: iteration = 19
|
|
time = 0.0184 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126650771 -0.126650771 -0.126650766
|
|
Si 0.126650771 0.126650771 0.126650766
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00065744 Ry
|
|
temperature = 69.20142696 K
|
|
Ekin + Etot (const) = -14.44794024 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 1.6 secs
|
|
|
|
per-process dynamical memory: 3.8 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 = 2.28E-10, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 1.6 secs
|
|
|
|
total energy = -14.44841824 Ry
|
|
Harris-Foulkes estimate = -14.44841827 Ry
|
|
estimated scf accuracy < 0.00000005 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.87E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 1.6 secs
|
|
|
|
total energy = -14.44841825 Ry
|
|
Harris-Foulkes estimate = -14.44841827 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.66E-10, avg # of iterations = 2.0
|
|
|
|
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):
|
|
|
|
-4.7629 7.2984 7.2984 7.5901
|
|
|
|
highest occupied level (ev): 7.5901
|
|
|
|
! total energy = -14.44841826 Ry
|
|
Harris-Foulkes estimate = -14.44841826 Ry
|
|
estimated scf accuracy < 2.6E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01828370 0.01828364 0.01828361
|
|
atom 2 type 1 force = -0.01828370 -0.01828364 -0.01828361
|
|
|
|
Total force = 0.044786 Total SCF correction = 0.000003
|
|
|
|
Entering Dynamics: iteration = 20
|
|
time = 0.0194 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126791861 -0.126791863 -0.126791858
|
|
Si 0.126791861 0.126791863 0.126791858
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00047877 Ry
|
|
temperature = 50.39497944 K
|
|
Ekin + Etot (const) = -14.44793948 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 1.7 secs
|
|
|
|
per-process dynamical memory: 3.8 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 = 1.55E-11, avg # of iterations = 4.0
|
|
|
|
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):
|
|
|
|
-4.7633 7.2902 7.2902 7.6069
|
|
|
|
highest occupied level (ev): 7.6069
|
|
|
|
! total energy = -14.44825411 Ry
|
|
Harris-Foulkes estimate = -14.44825412 Ry
|
|
estimated scf accuracy < 4.5E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01980887 0.01980921 0.01980915
|
|
atom 2 type 1 force = -0.01980887 -0.01980921 -0.01980915
|
|
|
|
Total force = 0.048522 Total SCF correction = 0.000029
|
|
|
|
Entering Dynamics: iteration = 21
|
|
time = 0.0203 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126902545 -0.126902549 -0.126902544
|
|
Si 0.126902545 0.126902549 0.126902544
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00031532 Ry
|
|
temperature = 33.18971383 K
|
|
Ekin + Etot (const) = -14.44793880 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 1.9 secs
|
|
|
|
per-process dynamical memory: 3.8 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 1.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.23E-11, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 1.9 secs
|
|
|
|
total energy = -14.44811615 Ry
|
|
Harris-Foulkes estimate = -14.44811617 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.21E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 1.9 secs
|
|
|
|
total energy = -14.44811615 Ry
|
|
Harris-Foulkes estimate = -14.44811616 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.63E-10, avg # of iterations = 2.0
|
|
|
|
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):
|
|
|
|
-4.7635 7.2838 7.2838 7.6201
|
|
|
|
highest occupied level (ev): 7.6201
|
|
|
|
! total energy = -14.44811616 Ry
|
|
Harris-Foulkes estimate = -14.44811616 Ry
|
|
estimated scf accuracy < 1.1E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.02100218 0.02100223 0.02100216
|
|
atom 2 type 1 force = -0.02100218 -0.02100223 -0.02100216
|
|
|
|
Total force = 0.051445 Total SCF correction = 0.000004
|
|
|
|
Entering Dynamics: iteration = 22
|
|
time = 0.0213 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126980992 -0.126980998 -0.126980992
|
|
Si 0.126980992 0.126980998 0.126980992
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00017793 Ry
|
|
temperature = 18.72881745 K
|
|
Ekin + Etot (const) = -14.44793823 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 2.0 secs
|
|
|
|
per-process dynamical memory: 3.8 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 1.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.27E-12, avg # of iterations = 4.0
|
|
|
|
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):
|
|
|
|
-4.7637 7.2792 7.2792 7.6294
|
|
|
|
highest occupied level (ev): 7.6294
|
|
|
|
! total energy = -14.44801350 Ry
|
|
Harris-Foulkes estimate = -14.44801350 Ry
|
|
estimated scf accuracy < 2.9E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.02184548 0.02184560 0.02184553
|
|
atom 2 type 1 force = -0.02184548 -0.02184560 -0.02184553
|
|
|
|
Total force = 0.053510 Total SCF correction = 0.000023
|
|
|
|
Entering Dynamics: iteration = 23
|
|
time = 0.0223 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.127025908 -0.127025915 -0.127025909
|
|
Si 0.127025908 0.127025915 0.127025909
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00007570 Ry
|
|
temperature = 7.96811336 K
|
|
Ekin + Etot (const) = -14.44793780 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 2.1 secs
|
|
|
|
per-process dynamical memory: 3.8 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 = 3.81E-11, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 2.1 secs
|
|
|
|
total energy = -14.44795290 Ry
|
|
Harris-Foulkes estimate = -14.44795291 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.83E-10, avg # of iterations = 3.0
|
|
|
|
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):
|
|
|
|
-4.7638 7.2766 7.2766 7.6348
|
|
|
|
highest occupied level (ev): 7.6348
|
|
|
|
! total energy = -14.44795290 Ry
|
|
Harris-Foulkes estimate = -14.44795291 Ry
|
|
estimated scf accuracy < 8.4E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.02232770 0.02232767 0.02232751
|
|
atom 2 type 1 force = -0.02232770 -0.02232767 -0.02232751
|
|
|
|
Total force = 0.054691 Total SCF correction = 0.000034
|
|
|
|
Entering Dynamics: iteration = 24
|
|
time = 0.0232 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.127036552 -0.127036561 -0.127036554
|
|
Si 0.127036552 0.127036561 0.127036554
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00001536 Ry
|
|
temperature = 1.61629749 K
|
|
Ekin + Etot (const) = -14.44793755 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 2.3 secs
|
|
|
|
per-process dynamical memory: 3.8 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 = 1.29E-10, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 2.3 secs
|
|
|
|
total energy = -14.44793834 Ry
|
|
Harris-Foulkes estimate = -14.44793836 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.78E-10, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 2.3 secs
|
|
|
|
total energy = -14.44793835 Ry
|
|
Harris-Foulkes estimate = -14.44793836 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.78E-10, avg # of iterations = 3.0
|
|
|
|
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 7.2760 7.2760 7.6360
|
|
|
|
highest occupied level (ev): 7.6360
|
|
|
|
! total energy = -14.44793835 Ry
|
|
Harris-Foulkes estimate = -14.44793835 Ry
|
|
estimated scf accuracy < 3.4E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.02244181 0.02244190 0.02244182
|
|
atom 2 type 1 force = -0.02244181 -0.02244190 -0.02244182
|
|
|
|
Total force = 0.054971 Total SCF correction = 0.000007
|
|
|
|
Entering Dynamics: iteration = 25
|
|
time = 0.0242 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.127012749 -0.127012759 -0.127012753
|
|
Si 0.127012749 0.127012759 0.127012753
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00000086 Ry
|
|
temperature = 0.09063369 K
|
|
Ekin + Etot (const) = -14.44793749 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 2.4 secs
|
|
|
|
per-process dynamical memory: 3.8 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 = 4.99E-10, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 2.4 secs
|
|
|
|
total energy = -14.44797076 Ry
|
|
Harris-Foulkes estimate = -14.44797082 Ry
|
|
estimated scf accuracy < 0.00000011 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.35E-09, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 2.4 secs
|
|
|
|
total energy = -14.44797078 Ry
|
|
Harris-Foulkes estimate = -14.44797082 Ry
|
|
estimated scf accuracy < 0.00000010 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.26E-09, 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 7.2774 7.2774 7.6332
|
|
|
|
highest occupied level (ev): 7.6332
|
|
|
|
! total energy = -14.44797079 Ry
|
|
Harris-Foulkes estimate = -14.44797079 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 = 0.02218636 0.02218647 0.02218648
|
|
atom 2 type 1 force = -0.02218636 -0.02218647 -0.02218648
|
|
|
|
Total force = 0.054345 Total SCF correction = 0.000011
|
|
|
|
Entering Dynamics: iteration = 26
|
|
time = 0.0252 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126954891 -0.126954903 -0.126954897
|
|
Si 0.126954891 0.126954903 0.126954897
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00003317 Ry
|
|
temperature = 3.49124175 K
|
|
Ekin + Etot (const) = -14.44793762 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 2.6 secs
|
|
|
|
per-process dynamical memory: 3.8 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 = 4.93E-10, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 2.6 secs
|
|
|
|
total energy = -14.44804798 Ry
|
|
Harris-Foulkes estimate = -14.44804816 Ry
|
|
estimated scf accuracy < 0.00000031 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.85E-09, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 2.6 secs
|
|
|
|
total energy = -14.44804803 Ry
|
|
Harris-Foulkes estimate = -14.44804820 Ry
|
|
estimated scf accuracy < 0.00000049 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.85E-09, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 2.6 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7636 7.2807 7.2807 7.6263
|
|
|
|
highest occupied level (ev): 7.6263
|
|
|
|
! total energy = -14.44804809 Ry
|
|
Harris-Foulkes estimate = -14.44804810 Ry
|
|
estimated scf accuracy < 5.6E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.02156530 0.02156553 0.02156536
|
|
atom 2 type 1 force = -0.02156530 -0.02156553 -0.02156536
|
|
|
|
Total force = 0.052824 Total SCF correction = 0.000015
|
|
|
|
Entering Dynamics: iteration = 27
|
|
time = 0.0261 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126863932 -0.126863944 -0.126863939
|
|
Si 0.126863932 0.126863944 0.126863939
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00011016 Ry
|
|
temperature = 11.59495220 K
|
|
Ekin + Etot (const) = -14.44793794 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 2.7 secs
|
|
|
|
per-process dynamical memory: 3.8 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 1.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.50E-10, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 2.7 secs
|
|
|
|
total energy = -14.44816513 Ry
|
|
Harris-Foulkes estimate = -14.44816524 Ry
|
|
estimated scf accuracy < 0.00000020 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.51E-09, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 2.7 secs
|
|
|
|
total energy = -14.44816517 Ry
|
|
Harris-Foulkes estimate = -14.44816523 Ry
|
|
estimated scf accuracy < 0.00000016 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.01E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 2.7 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7634 7.2860 7.2860 7.6155
|
|
|
|
highest occupied level (ev): 7.6155
|
|
|
|
! total energy = -14.44816519 Ry
|
|
Harris-Foulkes estimate = -14.44816519 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 = 0.02058639 0.02058655 0.02058627
|
|
atom 2 type 1 force = -0.02058639 -0.02058655 -0.02058627
|
|
|
|
Total force = 0.050426 Total SCF correction = 0.000004
|
|
|
|
Entering Dynamics: iteration = 28
|
|
time = 0.0271 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126741374 -0.126741387 -0.126741382
|
|
Si 0.126741374 0.126741387 0.126741382
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00022677 Ry
|
|
temperature = 23.86898534 K
|
|
Ekin + Etot (const) = -14.44793842 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 2.9 secs
|
|
|
|
per-process dynamical memory: 3.8 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 = 3.82E-11, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 2.9 secs
|
|
|
|
total energy = -14.44831434 Ry
|
|
Harris-Foulkes estimate = -14.44831436 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.10E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 2.9 secs
|
|
|
|
total energy = -14.44831435 Ry
|
|
Harris-Foulkes estimate = -14.44831436 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.90E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 2.9 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7631 7.2931 7.2931 7.6009
|
|
|
|
highest occupied level (ev): 7.6009
|
|
|
|
! total energy = -14.44831435 Ry
|
|
Harris-Foulkes estimate = -14.44831435 Ry
|
|
estimated scf accuracy < 4.9E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01926419 0.01926417 0.01926418
|
|
atom 2 type 1 force = -0.01926419 -0.01926417 -0.01926418
|
|
|
|
Total force = 0.047187 Total SCF correction = 0.000004
|
|
|
|
Entering Dynamics: iteration = 29
|
|
time = 0.0281 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126589246 -0.126589260 -0.126589256
|
|
Si 0.126589246 0.126589260 0.126589256
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00037531 Ry
|
|
temperature = 39.50398620 K
|
|
Ekin + Etot (const) = -14.44793905 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 3.0 secs
|
|
|
|
per-process dynamical memory: 3.8 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 = 1.66E-11, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 3.0 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7628 7.3019 7.3020 7.5828
|
|
|
|
highest occupied level (ev): 7.5828
|
|
|
|
! total energy = -14.44848570 Ry
|
|
Harris-Foulkes estimate = -14.44848571 Ry
|
|
estimated scf accuracy < 8.1E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01761690 0.01761662 0.01761667
|
|
atom 2 type 1 force = -0.01761690 -0.01761662 -0.01761667
|
|
|
|
Total force = 0.043152 Total SCF correction = 0.000014
|
|
|
|
Entering Dynamics: iteration = 30
|
|
time = 0.0290 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126410077 -0.126410092 -0.126410089
|
|
Si 0.126410077 0.126410092 0.126410089
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00054594 Ry
|
|
temperature = 57.46472442 K
|
|
Ekin + Etot (const) = -14.44793976 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 3.2 secs
|
|
|
|
per-process dynamical memory: 3.8 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.45E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 3.2 secs
|
|
|
|
total energy = -14.44866782 Ry
|
|
Harris-Foulkes estimate = -14.44866786 Ry
|
|
estimated scf accuracy < 0.00000007 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.88E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 3.2 secs
|
|
|
|
total energy = -14.44866783 Ry
|
|
Harris-Foulkes estimate = -14.44866785 Ry
|
|
estimated scf accuracy < 0.00000006 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.92E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 3.2 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7625 7.3124 7.3124 7.5615
|
|
|
|
highest occupied level (ev): 7.5615
|
|
|
|
! total energy = -14.44866784 Ry
|
|
Harris-Foulkes estimate = -14.44866784 Ry
|
|
estimated scf accuracy < 2.9E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01566807 0.01566816 0.01566815
|
|
atom 2 type 1 force = -0.01566807 -0.01566816 -0.01566815
|
|
|
|
Total force = 0.038379 Total SCF correction = 0.000004
|
|
|
|
Entering Dynamics: iteration = 31
|
|
time = 0.0300 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126206859 -0.126206875 -0.126206872
|
|
Si 0.126206859 0.126206875 0.126206872
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00072731 Ry
|
|
temperature = 76.55511839 K
|
|
Ekin + Etot (const) = -14.44794053 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 3.3 secs
|
|
|
|
per-process dynamical memory: 3.8 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 = 1.10E-10, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 3.4 secs
|
|
|
|
total energy = -14.44884853 Ry
|
|
Harris-Foulkes estimate = -14.44884855 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.29E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 3.4 secs
|
|
|
|
total energy = -14.44884854 Ry
|
|
Harris-Foulkes estimate = -14.44884855 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.23E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 3.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7622 7.3242 7.3242 7.5374
|
|
|
|
highest occupied level (ev): 7.5374
|
|
|
|
! total energy = -14.44884854 Ry
|
|
Harris-Foulkes estimate = -14.44884854 Ry
|
|
estimated scf accuracy < 5.8E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01344646 0.01344662 0.01344660
|
|
atom 2 type 1 force = -0.01344646 -0.01344662 -0.01344660
|
|
|
|
Total force = 0.032937 Total SCF correction = 0.000002
|
|
|
|
Entering Dynamics: iteration = 32
|
|
time = 0.0310 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.125983001 -0.125983018 -0.125983016
|
|
Si 0.125983001 0.125983018 0.125983016
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00090724 Ry
|
|
temperature = 95.49477334 K
|
|
Ekin + Etot (const) = -14.44794130 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 3.5 secs
|
|
|
|
per-process dynamical memory: 3.8 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-11, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 3.5 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7619 7.3372 7.3372 7.5109
|
|
|
|
highest occupied level (ev): 7.5109
|
|
|
|
! total energy = -14.44901559 Ry
|
|
Harris-Foulkes estimate = -14.44901559 Ry
|
|
estimated scf accuracy < 7.9E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01098518 0.01098532 0.01098529
|
|
atom 2 type 1 force = -0.01098518 -0.01098532 -0.01098529
|
|
|
|
Total force = 0.026908 Total SCF correction = 0.000004
|
|
|
|
Entering Dynamics: iteration = 33
|
|
time = 0.0319 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.125742282 -0.125742299 -0.125742298
|
|
Si 0.125742282 0.125742299 0.125742298
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00107357 Ry
|
|
temperature = 113.00191594 K
|
|
Ekin + Etot (const) = -14.44794202 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 3.7 secs
|
|
|
|
per-process dynamical memory: 3.8 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 = 1.20E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 3.7 secs
|
|
|
|
total energy = -14.44915752 Ry
|
|
Harris-Foulkes estimate = -14.44915759 Ry
|
|
estimated scf accuracy < 0.00000012 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.48E-09, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 3.7 secs
|
|
|
|
total energy = -14.44915753 Ry
|
|
Harris-Foulkes estimate = -14.44915759 Ry
|
|
estimated scf accuracy < 0.00000014 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.48E-09, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 3.7 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7616 7.3513 7.3513 7.4824
|
|
|
|
highest occupied level (ev): 7.4824
|
|
|
|
! total energy = -14.44915756 Ry
|
|
Harris-Foulkes estimate = -14.44915756 Ry
|
|
estimated scf accuracy < 1.0E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00832280 0.00832266 0.00832235
|
|
atom 2 type 1 force = -0.00832280 -0.00832266 -0.00832235
|
|
|
|
Total force = 0.020386 Total SCF correction = 0.000008
|
|
|
|
Entering Dynamics: iteration = 34
|
|
time = 0.0329 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.125488788 -0.125488806 -0.125488806
|
|
Si 0.125488788 0.125488806 0.125488806
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00121491 Ry
|
|
temperature = 127.87913579 K
|
|
Ekin + Etot (const) = -14.44794265 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 3.9 secs
|
|
|
|
per-process dynamical memory: 3.8 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 = 1.82E-10, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 3.9 secs
|
|
|
|
total energy = -14.44926456 Ry
|
|
Harris-Foulkes estimate = -14.44926460 Ry
|
|
estimated scf accuracy < 0.00000006 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.99E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 3.9 secs
|
|
|
|
total energy = -14.44926457 Ry
|
|
Harris-Foulkes estimate = -14.44926461 Ry
|
|
estimated scf accuracy < 0.00000009 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.99E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 3.9 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7614 7.3662 7.3662 7.4525
|
|
|
|
highest occupied level (ev): 7.4525
|
|
|
|
! total energy = -14.44926459 Ry
|
|
Harris-Foulkes estimate = -14.44926459 Ry
|
|
estimated scf accuracy < 1.1E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00549950 0.00549959 0.00549957
|
|
atom 2 type 1 force = -0.00549950 -0.00549959 -0.00549957
|
|
|
|
Total force = 0.013471 Total SCF correction = 0.000006
|
|
|
|
Entering Dynamics: iteration = 35
|
|
time = 0.0339 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.125226852 -0.125226871 -0.125226872
|
|
Si 0.125226852 0.125226871 0.125226872
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00132146 Ry
|
|
temperature = 139.09434964 K
|
|
Ekin + Etot (const) = -14.44794313 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 4.1 secs
|
|
|
|
per-process dynamical memory: 3.8 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 = 6.00E-11, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 4.1 secs
|
|
|
|
total energy = -14.44932909 Ry
|
|
Harris-Foulkes estimate = -14.44932911 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.38E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 4.1 secs
|
|
|
|
total energy = -14.44932910 Ry
|
|
Harris-Foulkes estimate = -14.44932911 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.38E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 4.1 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7613 7.3815 7.3815 7.4216
|
|
|
|
highest occupied level (ev): 7.4216
|
|
|
|
! total energy = -14.44932910 Ry
|
|
Harris-Foulkes estimate = -14.44932910 Ry
|
|
estimated scf accuracy < 7.4E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00256183 0.00256212 0.00256217
|
|
atom 2 type 1 force = -0.00256183 -0.00256212 -0.00256217
|
|
|
|
Total force = 0.006276 Total SCF correction = 0.000001
|
|
|
|
Entering Dynamics: iteration = 36
|
|
time = 0.0348 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.124960984 -0.124961003 -0.124961005
|
|
Si 0.124960984 0.124961003 0.124961005
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00138567 Ry
|
|
temperature = 145.85309702 K
|
|
Ekin + Etot (const) = -14.44794343 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 4.2 secs
|
|
|
|
per-process dynamical memory: 3.8 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 = 3.93E-11, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 4.2 secs
|
|
|
|
total energy = -14.44934635 Ry
|
|
Harris-Foulkes estimate = -14.44934636 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.73E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 4.2 secs
|
|
|
|
total energy = -14.44934635 Ry
|
|
Harris-Foulkes estimate = -14.44934636 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.73E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 4.3 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 = -14.44934635 Ry
|
|
Harris-Foulkes estimate = -14.44934635 Ry
|
|
estimated scf accuracy < 1.9E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00044129 -0.00044120 -0.00044115
|
|
atom 2 type 1 force = 0.00044129 0.00044120 0.00044115
|
|
|
|
Total force = 0.001081 Total SCF correction = 0.000003
|
|
|
|
Entering Dynamics: iteration = 37
|
|
time = 0.0358 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.124695793 -0.124695812 -0.124695815
|
|
Si 0.124695793 0.124695812 0.124695815
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00140282 Ry
|
|
temperature = 147.65781067 K
|
|
Ekin + Etot (const) = -14.44794354 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 4.4 secs
|
|
|
|
per-process dynamical memory: 3.8 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.92E-12, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 4.4 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 = -14.44931480 Ry
|
|
Harris-Foulkes estimate = -14.44931480 Ry
|
|
estimated scf accuracy < 2.9E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00345932 -0.00345916 -0.00345901
|
|
atom 2 type 1 force = 0.00345932 0.00345916 0.00345901
|
|
|
|
Total force = 0.008473 Total SCF correction = 0.000020
|
|
|
|
Entering Dynamics: iteration = 38
|
|
time = 0.0368 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.124435912 -0.124435931 -0.124435935
|
|
Si 0.124435912 0.124435931 0.124435935
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00137136 Ry
|
|
temperature = 144.34734998 K
|
|
Ekin + Etot (const) = -14.44794343 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 4.6 secs
|
|
|
|
per-process dynamical memory: 3.8 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 = 1.60E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 4.6 secs
|
|
|
|
total energy = -14.44923627 Ry
|
|
Harris-Foulkes estimate = -14.44923629 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.25E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 4.6 secs
|
|
|
|
total energy = -14.44923628 Ry
|
|
Harris-Foulkes estimate = -14.44923628 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.11E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 4.6 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 = -14.44923628 Ry
|
|
Harris-Foulkes estimate = -14.44923628 Ry
|
|
estimated scf accuracy < 3.3E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00643779 -0.00643767 -0.00643758
|
|
atom 2 type 1 force = 0.00643779 0.00643767 0.00643758
|
|
|
|
Total force = 0.015769 Total SCF correction = 0.000004
|
|
|
|
Entering Dynamics: iteration = 39
|
|
time = 0.0377 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.124185913 -0.124185932 -0.124185936
|
|
Si 0.124185913 0.124185932 0.124185936
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00129316 Ry
|
|
temperature = 136.11580487 K
|
|
Ekin + Etot (const) = -14.44794312 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 4.8 secs
|
|
|
|
per-process dynamical memory: 3.8 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 = 4.23E-11, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 4.8 secs
|
|
|
|
total energy = -14.44911596 Ry
|
|
Harris-Foulkes estimate = -14.44911597 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.65E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 4.8 secs
|
|
|
|
total energy = -14.44911596 Ry
|
|
Harris-Foulkes estimate = -14.44911597 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.65E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 4.8 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7617 7.2993 7.4429 7.4429
|
|
|
|
highest occupied level (ev): 7.4429
|
|
|
|
! total energy = -14.44911597 Ry
|
|
Harris-Foulkes estimate = -14.44911597 Ry
|
|
estimated scf accuracy < 1.5E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00932398 -0.00932375 -0.00932369
|
|
atom 2 type 1 force = 0.00932398 0.00932375 0.00932369
|
|
|
|
Total force = 0.022839 Total SCF correction = 0.000001
|
|
|
|
Entering Dynamics: iteration = 40
|
|
time = 0.0387 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123950226 -0.123950243 -0.123950249
|
|
Si 0.123950226 0.123950243 0.123950249
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00117336 Ry
|
|
temperature = 123.50529839 K
|
|
Ekin + Etot (const) = -14.44794261 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 5.0 secs
|
|
|
|
per-process dynamical memory: 3.8 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 = 3.54E-12, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 5.0 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7620 7.2717 7.4569 7.4569
|
|
|
|
highest occupied level (ev): 7.4569
|
|
|
|
! total energy = -14.44896205 Ry
|
|
Harris-Foulkes estimate = -14.44896205 Ry
|
|
estimated scf accuracy < 2.9E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01206391 -0.01206341 -0.01206351
|
|
atom 2 type 1 force = 0.01206391 0.01206341 0.01206351
|
|
|
|
Total force = 0.029550 Total SCF correction = 0.000010
|
|
|
|
Entering Dynamics: iteration = 41
|
|
time = 0.0397 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123733056 -0.123733072 -0.123733078
|
|
Si 0.123733056 0.123733072 0.123733078
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00102010 Ry
|
|
temperature = 107.37365764 K
|
|
Ekin + Etot (const) = -14.44794195 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 5.2 secs
|
|
|
|
per-process dynamical memory: 3.8 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 = 3.60E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 5.3 secs
|
|
|
|
total energy = -14.44878517 Ry
|
|
Harris-Foulkes estimate = -14.44878521 Ry
|
|
estimated scf accuracy < 0.00000006 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.03E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 5.3 secs
|
|
|
|
total energy = -14.44878518 Ry
|
|
Harris-Foulkes estimate = -14.44878521 Ry
|
|
estimated scf accuracy < 0.00000009 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.03E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 5.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7623 7.2464 7.4698 7.4698
|
|
|
|
highest occupied level (ev): 7.4698
|
|
|
|
! total energy = -14.44878519 Ry
|
|
Harris-Foulkes estimate = -14.44878519 Ry
|
|
estimated scf accuracy < 7.4E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01460419 -0.01460377 -0.01460395
|
|
atom 2 type 1 force = 0.01460419 0.01460377 0.01460395
|
|
|
|
Total force = 0.035772 Total SCF correction = 0.000009
|
|
|
|
Entering Dynamics: iteration = 42
|
|
time = 0.0406 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123538302 -0.123538316 -0.123538324
|
|
Si 0.123538302 0.123538316 0.123538324
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00084402 Ry
|
|
temperature = 88.84021294 K
|
|
Ekin + Etot (const) = -14.44794117 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 5.5 secs
|
|
|
|
per-process dynamical memory: 3.8 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 = 3.73E-11, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 5.5 secs
|
|
|
|
total energy = -14.44859785 Ry
|
|
Harris-Foulkes estimate = -14.44859786 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.70E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 5.5 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7627 7.2237 7.4813 7.4813
|
|
|
|
highest occupied level (ev): 7.4813
|
|
|
|
! total energy = -14.44859785 Ry
|
|
Harris-Foulkes estimate = -14.44859786 Ry
|
|
estimated scf accuracy < 6.2E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01689597 -0.01689583 -0.01689567
|
|
atom 2 type 1 force = 0.01689597 0.01689583 0.01689567
|
|
|
|
Total force = 0.041386 Total SCF correction = 0.000035
|
|
|
|
Entering Dynamics: iteration = 43
|
|
time = 0.0416 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123369483 -0.123369495 -0.123369503
|
|
Si 0.123369483 0.123369495 0.123369503
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00065751 Ry
|
|
temperature = 69.20866096 K
|
|
Ekin + Etot (const) = -14.44794034 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 5.7 secs
|
|
|
|
per-process dynamical memory: 3.8 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 = 1.00E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 5.7 secs
|
|
|
|
total energy = -14.44841334 Ry
|
|
Harris-Foulkes estimate = -14.44841335 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.04E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 5.7 secs
|
|
|
|
total energy = -14.44841334 Ry
|
|
Harris-Foulkes estimate = -14.44841335 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.32E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 5.7 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7630 7.2040 7.4914 7.4914
|
|
|
|
highest occupied level (ev): 7.4914
|
|
|
|
! total energy = -14.44841334 Ry
|
|
Harris-Foulkes estimate = -14.44841334 Ry
|
|
estimated scf accuracy < 2.1E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01889302 -0.01889289 -0.01889279
|
|
atom 2 type 1 force = 0.01889302 0.01889289 0.01889279
|
|
|
|
Total force = 0.046278 Total SCF correction = 0.000002
|
|
|
|
Entering Dynamics: iteration = 44
|
|
time = 0.0426 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123229664 -0.123229673 -0.123229682
|
|
Si 0.123229664 0.123229673 0.123229682
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00047383 Ry
|
|
temperature = 49.87473109 K
|
|
Ekin + Etot (const) = -14.44793951 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 5.9 secs
|
|
|
|
per-process dynamical memory: 3.8 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 = 1.34E-11, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 5.9 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7633 7.1877 7.4997 7.4997
|
|
|
|
highest occupied level (ev): 7.4997
|
|
|
|
! total energy = -14.44824490 Ry
|
|
Harris-Foulkes estimate = -14.44824491 Ry
|
|
estimated scf accuracy < 6.2E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.02055457 -0.02055437 -0.02055423
|
|
atom 2 type 1 force = 0.02055457 0.02055437 0.02055423
|
|
|
|
Total force = 0.050348 Total SCF correction = 0.000037
|
|
|
|
Entering Dynamics: iteration = 45
|
|
time = 0.0435 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123121395 -0.123121401 -0.123121410
|
|
Si 0.123121395 0.123121401 0.123121410
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00030616 Ry
|
|
temperature = 32.22536076 K
|
|
Ekin + Etot (const) = -14.44793875 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 6.2 secs
|
|
|
|
per-process dynamical memory: 3.8 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 = 1.59E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 6.2 secs
|
|
|
|
total energy = -14.44810469 Ry
|
|
Harris-Foulkes estimate = -14.44810472 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.46E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 6.2 secs
|
|
|
|
total energy = -14.44810470 Ry
|
|
Harris-Foulkes estimate = -14.44810471 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.48E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 6.2 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7636 7.1751 7.5061 7.5061
|
|
|
|
highest occupied level (ev): 7.5061
|
|
|
|
! total energy = -14.44810471 Ry
|
|
Harris-Foulkes estimate = -14.44810471 Ry
|
|
estimated scf accuracy < 1.3E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.02184558 -0.02184550 -0.02184534
|
|
atom 2 type 1 force = 0.02184558 0.02184550 0.02184534
|
|
|
|
Total force = 0.053510 Total SCF correction = 0.000003
|
|
|
|
Entering Dynamics: iteration = 46
|
|
time = 0.0445 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123046657 -0.123046660 -0.123046670
|
|
Si 0.123046657 0.123046660 0.123046670
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00016660 Ry
|
|
temperature = 17.53576526 K
|
|
Ekin + Etot (const) = -14.44793811 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 6.4 secs
|
|
|
|
per-process dynamical memory: 3.8 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 1.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.27E-11, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 6.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7638 7.1664 7.5106 7.5106
|
|
|
|
highest occupied level (ev): 7.5106
|
|
|
|
! total energy = -14.44800294 Ry
|
|
Harris-Foulkes estimate = -14.44800294 Ry
|
|
estimated scf accuracy < 6.1E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.02273937 -0.02273925 -0.02273917
|
|
atom 2 type 1 force = 0.02273937 0.02273925 0.02273917
|
|
|
|
Total force = 0.055700 Total SCF correction = 0.000034
|
|
|
|
Entering Dynamics: iteration = 47
|
|
time = 0.0455 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123006823 -0.123006823 -0.123006833
|
|
Si 0.123006823 0.123006823 0.123006833
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00006530 Ry
|
|
temperature = 6.87315221 K
|
|
Ekin + Etot (const) = -14.44793764 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 6.7 secs
|
|
|
|
per-process dynamical memory: 3.8 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 = 1.82E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 6.7 secs
|
|
|
|
total energy = -14.44794702 Ry
|
|
Harris-Foulkes estimate = -14.44794704 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.41E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 6.7 secs
|
|
|
|
total energy = -14.44794703 Ry
|
|
Harris-Foulkes estimate = -14.44794704 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.30E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 6.7 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7639 7.1618 7.5130 7.5130
|
|
|
|
highest occupied level (ev): 7.5130
|
|
|
|
! total energy = -14.44794703 Ry
|
|
Harris-Foulkes estimate = -14.44794703 Ry
|
|
estimated scf accuracy < 2.2E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.02321641 -0.02321630 -0.02321625
|
|
atom 2 type 1 force = 0.02321641 0.02321630 0.02321625
|
|
|
|
Total force = 0.056868 Total SCF correction = 0.000002
|
|
|
|
Entering Dynamics: iteration = 48
|
|
time = 0.0464 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123002625 -0.123002622 -0.123002632
|
|
Si 0.123002625 0.123002622 0.123002632
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00000965 Ry
|
|
temperature = 1.01529788 K
|
|
Ekin + Etot (const) = -14.44793739 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 6.9 secs
|
|
|
|
per-process dynamical memory: 3.8 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 = 4.29E-12, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 6.9 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7639 7.1613 7.5132 7.5132
|
|
|
|
highest occupied level (ev): 7.5132
|
|
|
|
! total energy = -14.44794107 Ry
|
|
Harris-Foulkes estimate = -14.44794107 Ry
|
|
estimated scf accuracy < 1.4E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.02326660 -0.02326672 -0.02326664
|
|
atom 2 type 1 force = 0.02326660 0.02326672 0.02326664
|
|
|
|
Total force = 0.056991 Total SCF correction = 0.000007
|
|
|
|
Entering Dynamics: iteration = 49
|
|
time = 0.0474 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123034140 -0.123034134 -0.123034143
|
|
Si 0.123034140 0.123034134 0.123034143
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00000371 Ry
|
|
temperature = 0.39056601 K
|
|
Ekin + Etot (const) = -14.44793736 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 7.3 secs
|
|
|
|
per-process dynamical memory: 3.8 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 1.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.63E-09, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 7.3 secs
|
|
|
|
total energy = -14.44798520 Ry
|
|
Harris-Foulkes estimate = -14.44798563 Ry
|
|
estimated scf accuracy < 0.00000071 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.89E-09, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 7.3 secs
|
|
|
|
total energy = -14.44798530 Ry
|
|
Harris-Foulkes estimate = -14.44798575 Ry
|
|
estimated scf accuracy < 0.00000132 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.89E-09, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 7.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7638 7.1650 7.5113 7.5114
|
|
|
|
highest occupied level (ev): 7.5114
|
|
|
|
! total energy = -14.44798548 Ry
|
|
Harris-Foulkes estimate = -14.44798548 Ry
|
|
estimated scf accuracy < 5.0E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.02288971 -0.02288972 -0.02288975
|
|
atom 2 type 1 force = 0.02288971 0.02288972 0.02288975
|
|
|
|
Total force = 0.056068 Total SCF correction = 0.000024
|
|
|
|
Entering Dynamics: iteration = 50
|
|
time = 0.0484 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123100790 -0.123100780 -0.123100789
|
|
Si 0.123100790 0.123100780 0.123100789
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00004793 Ry
|
|
temperature = 5.04476248 K
|
|
Ekin + Etot (const) = -14.44793755 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 7.5 secs
|
|
|
|
per-process dynamical memory: 3.9 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 = 1.27E-09, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 7.6 secs
|
|
|
|
total energy = -14.44807685 Ry
|
|
Harris-Foulkes estimate = -14.44807716 Ry
|
|
estimated scf accuracy < 0.00000051 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.36E-09, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 7.6 secs
|
|
|
|
total energy = -14.44807695 Ry
|
|
Harris-Foulkes estimate = -14.44807718 Ry
|
|
estimated scf accuracy < 0.00000059 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.36E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 7.6 secs
|
|
|
|
total energy = -14.44807703 Ry
|
|
Harris-Foulkes estimate = -14.44807703 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 4 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.69E-10, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 7.6 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7637 7.1727 7.5074 7.5074
|
|
|
|
highest occupied level (ev): 7.5074
|
|
|
|
! total energy = -14.44807704 Ry
|
|
Harris-Foulkes estimate = -14.44807704 Ry
|
|
estimated scf accuracy < 1.8E-09 Ry
|
|
|
|
convergence has been achieved in 4 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.02209174 -0.02209183 -0.02209171
|
|
atom 2 type 1 force = 0.02209174 0.02209183 0.02209171
|
|
|
|
Total force = 0.054114 Total SCF correction = 0.000014
|
|
|
|
Entering Dynamics: iteration = 51
|
|
time = 0.0493 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123201348 -0.123201335 -0.123201345
|
|
Si 0.123201348 0.123201335 0.123201345
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00013906 Ry
|
|
temperature = 14.63745207 K
|
|
Ekin + Etot (const) = -14.44793798 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 7.8 secs
|
|
|
|
per-process dynamical memory: 3.9 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 = 1.30E-10, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 7.8 secs
|
|
|
|
total energy = -14.44820900 Ry
|
|
Harris-Foulkes estimate = -14.44820907 Ry
|
|
estimated scf accuracy < 0.00000011 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.33E-09, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 7.8 secs
|
|
|
|
total energy = -14.44820902 Ry
|
|
Harris-Foulkes estimate = -14.44820908 Ry
|
|
estimated scf accuracy < 0.00000016 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.33E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 7.8 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7634 7.1844 7.5014 7.5014
|
|
|
|
highest occupied level (ev): 7.5014
|
|
|
|
! total energy = -14.44820904 Ry
|
|
Harris-Foulkes estimate = -14.44820904 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 = -0.02089140 -0.02089173 -0.02089150
|
|
atom 2 type 1 force = 0.02089140 0.02089173 0.02089150
|
|
|
|
Total force = 0.051174 Total SCF correction = 0.000006
|
|
|
|
Entering Dynamics: iteration = 52
|
|
time = 0.0503 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123333974 -0.123333959 -0.123333968
|
|
Si 0.123333974 0.123333959 0.123333968
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00027046 Ry
|
|
temperature = 28.46809197 K
|
|
Ekin + Etot (const) = -14.44793858 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 8.0 secs
|
|
|
|
per-process dynamical memory: 3.9 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 = 4.10E-11, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 8.1 secs
|
|
|
|
total energy = -14.44837185 Ry
|
|
Harris-Foulkes estimate = -14.44837191 Ry
|
|
estimated scf accuracy < 0.00000010 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.30E-09, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 8.1 secs
|
|
|
|
total energy = -14.44837186 Ry
|
|
Harris-Foulkes estimate = -14.44837193 Ry
|
|
estimated scf accuracy < 0.00000018 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.30E-09, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 8.1 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7631 7.1999 7.4935 7.4935
|
|
|
|
highest occupied level (ev): 7.4935
|
|
|
|
! total energy = -14.44837189 Ry
|
|
Harris-Foulkes estimate = -14.44837189 Ry
|
|
estimated scf accuracy < 6.4E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01931427 -0.01931443 -0.01931435
|
|
atom 2 type 1 force = 0.01931427 0.01931443 0.01931435
|
|
|
|
Total force = 0.047310 Total SCF correction = 0.000009
|
|
|
|
Entering Dynamics: iteration = 53
|
|
time = 0.0513 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123496247 -0.123496229 -0.123496237
|
|
Si 0.123496247 0.123496229 0.123496237
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00043256 Ry
|
|
temperature = 45.53090589 K
|
|
Ekin + Etot (const) = -14.44793932 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 8.3 secs
|
|
|
|
per-process dynamical memory: 3.9 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 = 9.81E-11, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 8.3 secs
|
|
|
|
total energy = -14.44855378 Ry
|
|
Harris-Foulkes estimate = -14.44855380 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.01E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 8.3 secs
|
|
|
|
total energy = -14.44855379 Ry
|
|
Harris-Foulkes estimate = -14.44855380 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.48E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 8.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7627 7.2188 7.4838 7.4838
|
|
|
|
highest occupied level (ev): 7.4838
|
|
|
|
! total energy = -14.44855379 Ry
|
|
Harris-Foulkes estimate = -14.44855379 Ry
|
|
estimated scf accuracy < 2.9E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01739259 -0.01739284 -0.01739273
|
|
atom 2 type 1 force = 0.01739259 0.01739284 0.01739273
|
|
|
|
Total force = 0.042603 Total SCF correction = 0.000003
|
|
|
|
Entering Dynamics: iteration = 54
|
|
time = 0.0522 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123685216 -0.123685196 -0.123685203
|
|
Si 0.123685216 0.123685196 0.123685203
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00061365 Ry
|
|
temperature = 64.59149120 K
|
|
Ekin + Etot (const) = -14.44794014 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 8.6 secs
|
|
|
|
per-process dynamical memory: 3.9 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 = 4.79E-11, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 8.6 secs
|
|
|
|
total energy = -14.44874167 Ry
|
|
Harris-Foulkes estimate = -14.44874169 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.12E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 8.6 secs
|
|
|
|
total energy = -14.44874167 Ry
|
|
Harris-Foulkes estimate = -14.44874169 Ry
|
|
estimated scf accuracy < 0.00000005 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.12E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 8.6 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7624 7.2408 7.4726 7.4726
|
|
|
|
highest occupied level (ev): 7.4726
|
|
|
|
! total energy = -14.44874168 Ry
|
|
Harris-Foulkes estimate = -14.44874168 Ry
|
|
estimated scf accuracy < 4.5E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01516605 -0.01516610 -0.01516606
|
|
atom 2 type 1 force = 0.01516605 0.01516610 0.01516606
|
|
|
|
Total force = 0.037149 Total SCF correction = 0.000006
|
|
|
|
Entering Dynamics: iteration = 55
|
|
time = 0.0532 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123897464 -0.123897442 -0.123897448
|
|
Si 0.123897464 0.123897442 0.123897448
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00080070 Ry
|
|
temperature = 84.27995442 K
|
|
Ekin + Etot (const) = -14.44794098 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 8.8 secs
|
|
|
|
per-process dynamical memory: 3.9 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 = 1.26E-11, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 8.8 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7620 7.2656 7.4600 7.4600
|
|
|
|
highest occupied level (ev): 7.4600
|
|
|
|
! total energy = -14.44892215 Ry
|
|
Harris-Foulkes estimate = -14.44892216 Ry
|
|
estimated scf accuracy < 9.6E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01267939 -0.01267977 -0.01267967
|
|
atom 2 type 1 force = 0.01267939 0.01267977 0.01267967
|
|
|
|
Total force = 0.031059 Total SCF correction = 0.000033
|
|
|
|
Entering Dynamics: iteration = 56
|
|
time = 0.0542 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.124129174 -0.124129150 -0.124129156
|
|
Si 0.124129174 0.124129150 0.124129156
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00098038 Ry
|
|
temperature = 103.19321519 K
|
|
Ekin + Etot (const) = -14.44794177 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 9.1 secs
|
|
|
|
per-process dynamical memory: 3.9 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 = 1.02E-09, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 9.1 secs
|
|
|
|
total energy = -14.44908243 Ry
|
|
Harris-Foulkes estimate = -14.44908254 Ry
|
|
estimated scf accuracy < 0.00000019 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.40E-09, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 9.1 secs
|
|
|
|
total energy = -14.44908246 Ry
|
|
Harris-Foulkes estimate = -14.44908255 Ry
|
|
estimated scf accuracy < 0.00000024 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.40E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 9.1 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7617 7.2927 7.4463 7.4463
|
|
|
|
highest occupied level (ev): 7.4463
|
|
|
|
! total energy = -14.44908249 Ry
|
|
Harris-Foulkes estimate = -14.44908249 Ry
|
|
estimated scf accuracy < 7.0E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00998166 -0.00998247 -0.00998231
|
|
atom 2 type 1 force = 0.00998166 0.00998247 0.00998231
|
|
|
|
Total force = 0.024451 Total SCF correction = 0.000009
|
|
|
|
Entering Dynamics: iteration = 57
|
|
time = 0.0552 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.124376205 -0.124376182 -0.124376186
|
|
Si 0.124376205 0.124376182 0.124376186
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00114003 Ry
|
|
temperature = 119.99737601 K
|
|
Ekin + Etot (const) = -14.44794246 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 9.4 secs
|
|
|
|
per-process dynamical memory: 3.9 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 = 8.66E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 9.4 secs
|
|
|
|
total energy = -14.44921148 Ry
|
|
Harris-Foulkes estimate = -14.44921157 Ry
|
|
estimated scf accuracy < 0.00000016 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.97E-09, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 9.4 secs
|
|
|
|
total energy = -14.44921151 Ry
|
|
Harris-Foulkes estimate = -14.44921158 Ry
|
|
estimated scf accuracy < 0.00000018 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.97E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 9.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7615 7.3216 7.4317 7.4317
|
|
|
|
highest occupied level (ev): 7.4317
|
|
|
|
! total energy = -14.44921153 Ry
|
|
Harris-Foulkes estimate = -14.44921153 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 = -0.00712518 -0.00712565 -0.00712573
|
|
atom 2 type 1 force = 0.00712518 0.00712565 0.00712573
|
|
|
|
Total force = 0.017454 Total SCF correction = 0.000012
|
|
|
|
Entering Dynamics: iteration = 58
|
|
time = 0.0561 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.124634173 -0.124634151 -0.124634153
|
|
Si 0.124634173 0.124634151 0.124634153
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00126852 Ry
|
|
temperature = 133.52232634 K
|
|
Ekin + Etot (const) = -14.44794301 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 9.7 secs
|
|
|
|
per-process dynamical memory: 3.9 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 = 1.62E-10, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 9.7 secs
|
|
|
|
total energy = -14.44930042 Ry
|
|
Harris-Foulkes estimate = -14.44930046 Ry
|
|
estimated scf accuracy < 0.00000008 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.49E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 9.7 secs
|
|
|
|
total energy = -14.44930043 Ry
|
|
Harris-Foulkes estimate = -14.44930047 Ry
|
|
estimated scf accuracy < 0.00000008 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.49E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 9.7 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7613 7.3519 7.4164 7.4164
|
|
|
|
highest occupied level (ev): 7.4164
|
|
|
|
! total energy = -14.44930044 Ry
|
|
Harris-Foulkes estimate = -14.44930045 Ry
|
|
estimated scf accuracy < 1.0E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00416336 -0.00416377 -0.00416358
|
|
atom 2 type 1 force = 0.00416336 0.00416377 0.00416358
|
|
|
|
Total force = 0.010199 Total SCF correction = 0.000007
|
|
|
|
Entering Dynamics: iteration = 59
|
|
time = 0.0571 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.124898532 -0.124898510 -0.124898512
|
|
Si 0.124898532 0.124898510 0.124898512
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00135707 Ry
|
|
temperature = 142.84267646 K
|
|
Ekin + Etot (const) = -14.44794338 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 9.9 secs
|
|
|
|
per-process dynamical memory: 3.9 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 = 1.48E-11, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 10.0 secs
|
|
|
|
total energy = -14.44934331 Ry
|
|
Harris-Foulkes estimate = -14.44934332 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.48E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 10.0 secs
|
|
|
|
total energy = -14.44934332 Ry
|
|
Harris-Foulkes estimate = -14.44934332 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.32E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 10.0 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7612 7.3830 7.4008 7.4008
|
|
|
|
highest occupied level (ev): 7.4008
|
|
|
|
! total energy = -14.44934332 Ry
|
|
Harris-Foulkes estimate = -14.44934332 Ry
|
|
estimated scf accuracy < 6.1E-11 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00115004 -0.00115026 -0.00115026
|
|
atom 2 type 1 force = 0.00115004 0.00115026 0.00115026
|
|
|
|
Total force = 0.002817 Total SCF correction = 0.000001
|
|
|
|
Entering Dynamics: iteration = 60
|
|
time = 0.0581 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.125164655 -0.125164636 -0.125164636
|
|
Si 0.125164655 0.125164636 0.125164636
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00139978 Ry
|
|
temperature = 147.33857495 K
|
|
Ekin + Etot (const) = -14.44794354 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 10.2 secs
|
|
|
|
per-process dynamical memory: 3.9 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 = 3.99E-11, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 10.2 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7613 7.3852 7.3852 7.4143
|
|
|
|
highest occupied level (ev): 7.4143
|
|
|
|
! total energy = -14.44933751 Ry
|
|
Harris-Foulkes estimate = -14.44933751 Ry
|
|
estimated scf accuracy < 8.8E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00186159 0.00186072 0.00186080
|
|
atom 2 type 1 force = -0.00186159 -0.00186072 -0.00186080
|
|
|
|
Total force = 0.004559 Total SCF correction = 0.000010
|
|
|
|
Entering Dynamics: iteration = 61
|
|
time = 0.0590 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.125427922 -0.125427905 -0.125427904
|
|
Si 0.125427922 0.125427905 0.125427904
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00139403 Ry
|
|
temperature = 146.73309358 K
|
|
Ekin + Etot (const) = -14.44794348 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 10.5 secs
|
|
|
|
per-process dynamical memory: 3.9 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 = 5.67E-10, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 10.5 secs
|
|
|
|
total energy = -14.44928372 Ry
|
|
Harris-Foulkes estimate = -14.44928380 Ry
|
|
estimated scf accuracy < 0.00000014 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.70E-09, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 10.5 secs
|
|
|
|
total energy = -14.44928374 Ry
|
|
Harris-Foulkes estimate = -14.44928382 Ry
|
|
estimated scf accuracy < 0.00000022 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.70E-09, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 10.5 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7613 7.3697 7.3697 7.4453
|
|
|
|
highest occupied level (ev): 7.4453
|
|
|
|
! total energy = -14.44928377 Ry
|
|
Harris-Foulkes estimate = -14.44928377 Ry
|
|
estimated scf accuracy < 2.3E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00481866 0.00481845 0.00481843
|
|
atom 2 type 1 force = -0.00481866 -0.00481845 -0.00481843
|
|
|
|
Total force = 0.011803 Total SCF correction = 0.000003
|
|
|
|
Entering Dynamics: iteration = 62
|
|
time = 0.0600 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.125683792 -0.125683779 -0.125683775
|
|
Si 0.125683792 0.125683779 0.125683775
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00134056 Ry
|
|
temperature = 141.10457530 K
|
|
Ekin + Etot (const) = -14.44794322 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 10.8 secs
|
|
|
|
per-process dynamical memory: 3.9 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 = 7.76E-11, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 10.8 secs
|
|
|
|
total energy = -14.44918613 Ry
|
|
Harris-Foulkes estimate = -14.44918615 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.71E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 10.8 secs
|
|
|
|
total energy = -14.44918613 Ry
|
|
Harris-Foulkes estimate = -14.44918615 Ry
|
|
estimated scf accuracy < 0.00000005 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.71E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 10.8 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7615 7.3547 7.3547 7.4755
|
|
|
|
highest occupied level (ev): 7.4755
|
|
|
|
! total energy = -14.44918614 Ry
|
|
Harris-Foulkes estimate = -14.44918614 Ry
|
|
estimated scf accuracy < 3.7E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00767280 0.00767257 0.00767254
|
|
atom 2 type 1 force = -0.00767280 -0.00767257 -0.00767254
|
|
|
|
Total force = 0.018794 Total SCF correction = 0.000005
|
|
|
|
Entering Dynamics: iteration = 63
|
|
time = 0.0610 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.125927885 -0.125927875 -0.125927870
|
|
Si 0.125927885 0.125927875 0.125927870
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00124336 Ry
|
|
temperature = 130.87431383 K
|
|
Ekin + Etot (const) = -14.44794277 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 11.1 secs
|
|
|
|
per-process dynamical memory: 3.9 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-11, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 11.1 secs
|
|
|
|
total energy = -14.44905156 Ry
|
|
Harris-Foulkes estimate = -14.44905157 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.66E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 11.1 secs
|
|
|
|
total energy = -14.44905156 Ry
|
|
Harris-Foulkes estimate = -14.44905157 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.66E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 11.1 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7618 7.3405 7.3405 7.5044
|
|
|
|
highest occupied level (ev): 7.5044
|
|
|
|
! total energy = -14.44905156 Ry
|
|
Harris-Foulkes estimate = -14.44905156 Ry
|
|
estimated scf accuracy < 2.0E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01037720 0.01037708 0.01037697
|
|
atom 2 type 1 force = -0.01037720 -0.01037708 -0.01037697
|
|
|
|
Total force = 0.025419 Total SCF correction = 0.000002
|
|
|
|
Entering Dynamics: iteration = 64
|
|
time = 0.0619 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126156049 -0.126156043 -0.126156037
|
|
Si 0.126156049 0.126156043 0.126156037
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00110938 Ry
|
|
temperature = 116.77157786 K
|
|
Ekin + Etot (const) = -14.44794218 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 11.4 secs
|
|
|
|
per-process dynamical memory: 3.9 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 = 7.04E-12, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 11.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7621 7.3272 7.3272 7.5314
|
|
|
|
highest occupied level (ev): 7.5314
|
|
|
|
! total energy = -14.44888942 Ry
|
|
Harris-Foulkes estimate = -14.44888942 Ry
|
|
estimated scf accuracy < 2.9E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01288876 0.01288875 0.01288861
|
|
atom 2 type 1 force = -0.01288876 -0.01288875 -0.01288861
|
|
|
|
Total force = 0.031571 Total SCF correction = 0.000016
|
|
|
|
Entering Dynamics: iteration = 65
|
|
time = 0.0629 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126364430 -0.126364428 -0.126364420
|
|
Si 0.126364430 0.126364428 0.126364420
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00094795 Ry
|
|
temperature = 99.77911913 K
|
|
Ekin + Etot (const) = -14.44794148 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 11.8 secs
|
|
|
|
per-process dynamical memory: 3.9 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 = 3.11E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 11.8 secs
|
|
|
|
total energy = -14.44871082 Ry
|
|
Harris-Foulkes estimate = -14.44871085 Ry
|
|
estimated scf accuracy < 0.00000005 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.85E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 11.8 secs
|
|
|
|
total energy = -14.44871083 Ry
|
|
Harris-Foulkes estimate = -14.44871085 Ry
|
|
estimated scf accuracy < 0.00000006 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.85E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 11.8 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7624 7.3150 7.3150 7.5561
|
|
|
|
highest occupied level (ev): 7.5561
|
|
|
|
! total energy = -14.44871084 Ry
|
|
Harris-Foulkes estimate = -14.44871084 Ry
|
|
estimated scf accuracy < 9.2E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01517015 0.01516984 0.01517002
|
|
atom 2 type 1 force = -0.01517015 -0.01516984 -0.01517002
|
|
|
|
Total force = 0.037159 Total SCF correction = 0.000005
|
|
|
|
Entering Dynamics: iteration = 66
|
|
time = 0.0639 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126549525 -0.126549528 -0.126549519
|
|
Si 0.126549525 0.126549528 0.126549519
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00077013 Ry
|
|
temperature = 81.06253044 K
|
|
Ekin + Etot (const) = -14.44794071 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 12.1 secs
|
|
|
|
per-process dynamical memory: 3.9 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 = 5.03E-11, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 12.1 secs
|
|
|
|
total energy = -14.44852792 Ry
|
|
Harris-Foulkes estimate = -14.44852794 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.70E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 12.1 secs
|
|
|
|
total energy = -14.44852793 Ry
|
|
Harris-Foulkes estimate = -14.44852794 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.70E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 12.1 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7627 7.3043 7.3043 7.5781
|
|
|
|
highest occupied level (ev): 7.5781
|
|
|
|
! total energy = -14.44852793 Ry
|
|
Harris-Foulkes estimate = -14.44852793 Ry
|
|
estimated scf accuracy < 2.8E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01718535 0.01718535 0.01718526
|
|
atom 2 type 1 force = -0.01718535 -0.01718535 -0.01718526
|
|
|
|
Total force = 0.042095 Total SCF correction = 0.000001
|
|
|
|
Entering Dynamics: iteration = 67
|
|
time = 0.0648 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126708242 -0.126708249 -0.126708239
|
|
Si 0.126708242 0.126708249 0.126708239
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00058799 Ry
|
|
temperature = 61.89112453 K
|
|
Ekin + Etot (const) = -14.44793994 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 12.5 secs
|
|
|
|
per-process dynamical memory: 3.9 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 = 1.46E-12, avg # of iterations = 8.0
|
|
|
|
total cpu time spent up to now is 12.5 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7631 7.2950 7.2950 7.5969
|
|
|
|
highest occupied level (ev): 7.5969
|
|
|
|
! total energy = -14.44835298 Ry
|
|
Harris-Foulkes estimate = -14.44835298 Ry
|
|
estimated scf accuracy < 2.7E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01890559 0.01890573 0.01890556
|
|
atom 2 type 1 force = -0.01890559 -0.01890573 -0.01890556
|
|
|
|
Total force = 0.046309 Total SCF correction = 0.000017
|
|
|
|
Entering Dynamics: iteration = 68
|
|
time = 0.0658 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126837940 -0.126837951 -0.126837940
|
|
Si 0.126837940 0.126837951 0.126837940
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00041378 Ry
|
|
temperature = 43.55348907 K
|
|
Ekin + Etot (const) = -14.44793920 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 12.8 secs
|
|
|
|
per-process dynamical memory: 3.9 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 = 1.48E-10, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 12.8 secs
|
|
|
|
total energy = -14.44819764 Ry
|
|
Harris-Foulkes estimate = -14.44819767 Ry
|
|
estimated scf accuracy < 0.00000005 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.75E-10, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 12.9 secs
|
|
|
|
total energy = -14.44819765 Ry
|
|
Harris-Foulkes estimate = -14.44819767 Ry
|
|
estimated scf accuracy < 0.00000007 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.75E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 12.9 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7634 7.2875 7.2875 7.6124
|
|
|
|
highest occupied level (ev): 7.6124
|
|
|
|
! total energy = -14.44819766 Ry
|
|
Harris-Foulkes estimate = -14.44819766 Ry
|
|
estimated scf accuracy < 3.4E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.02030629 0.02030648 0.02030623
|
|
atom 2 type 1 force = -0.02030629 -0.02030648 -0.02030623
|
|
|
|
Total force = 0.049740 Total SCF correction = 0.000006
|
|
|
|
Entering Dynamics: iteration = 69
|
|
time = 0.0668 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126936469 -0.126936484 -0.126936472
|
|
Si 0.126936469 0.126936484 0.126936472
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00025910 Ry
|
|
temperature = 27.27248148 K
|
|
Ekin + Etot (const) = -14.44793856 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 13.2 secs
|
|
|
|
per-process dynamical memory: 3.9 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 = 6.38E-12, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 13.2 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7636 7.2818 7.2818 7.6241
|
|
|
|
highest occupied level (ev): 7.6241
|
|
|
|
! total energy = -14.44807225 Ry
|
|
Harris-Foulkes estimate = -14.44807226 Ry
|
|
estimated scf accuracy < 7.3E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.02136688 0.02136714 0.02136698
|
|
atom 2 type 1 force = -0.02136688 -0.02136714 -0.02136698
|
|
|
|
Total force = 0.052338 Total SCF correction = 0.000036
|
|
|
|
Entering Dynamics: iteration = 70
|
|
time = 0.0677 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.127002201 -0.127002220 -0.127002207
|
|
Si 0.127002201 0.127002220 0.127002207
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00013422 Ry
|
|
temperature = 14.12750566 K
|
|
Ekin + Etot (const) = -14.44793803 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 13.6 secs
|
|
|
|
per-process dynamical memory: 3.9 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 = 2.18E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 13.6 secs
|
|
|
|
total energy = -14.44798502 Ry
|
|
Harris-Foulkes estimate = -14.44798506 Ry
|
|
estimated scf accuracy < 0.00000006 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.72E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 13.6 secs
|
|
|
|
total energy = -14.44798504 Ry
|
|
Harris-Foulkes estimate = -14.44798506 Ry
|
|
estimated scf accuracy < 0.00000005 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.29E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 13.6 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7637 7.2780 7.2780 7.6319
|
|
|
|
highest occupied level (ev): 7.6319
|
|
|
|
! total energy = -14.44798505 Ry
|
|
Harris-Foulkes estimate = -14.44798505 Ry
|
|
estimated scf accuracy < 1.3E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.02207330 0.02207348 0.02207321
|
|
atom 2 type 1 force = -0.02207330 -0.02207348 -0.02207321
|
|
|
|
Total force = 0.054068 Total SCF correction = 0.000004
|
|
|
|
Entering Dynamics: iteration = 71
|
|
time = 0.0687 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.127034052 -0.127034074 -0.127034061
|
|
Si 0.127034052 0.127034074 0.127034061
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00004737 Ry
|
|
temperature = 4.98605767 K
|
|
Ekin + Etot (const) = -14.44793768 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 13.9 secs
|
|
|
|
per-process dynamical memory: 3.9 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 = 4.56E-12, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 13.9 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7638 7.2762 7.2762 7.6357
|
|
|
|
highest occupied level (ev): 7.6357
|
|
|
|
! total energy = -14.44794177 Ry
|
|
Harris-Foulkes estimate = -14.44794177 Ry
|
|
estimated scf accuracy < 1.7E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.02241501 0.02241532 0.02241515
|
|
atom 2 type 1 force = -0.02241501 -0.02241532 -0.02241515
|
|
|
|
Total force = 0.054906 Total SCF correction = 0.000019
|
|
|
|
Entering Dynamics: iteration = 72
|
|
time = 0.0697 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.127031497 -0.127031521 -0.127031509
|
|
Si 0.127031497 0.127031521 0.127031509
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00000427 Ry
|
|
temperature = 0.44947041 K
|
|
Ekin + Etot (const) = -14.44793750 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 14.3 secs
|
|
|
|
per-process dynamical memory: 3.9 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 = 1.96E-11, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 14.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7638 7.2763 7.2763 7.6354
|
|
|
|
highest occupied level (ev): 7.6354
|
|
|
|
! total energy = -14.44794526 Ry
|
|
Harris-Foulkes estimate = -14.44794526 Ry
|
|
estimated scf accuracy < 2.4E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.02238765 0.02238783 0.02238761
|
|
atom 2 type 1 force = -0.02238765 -0.02238783 -0.02238761
|
|
|
|
Total force = 0.054838 Total SCF correction = 0.000023
|
|
|
|
Entering Dynamics: iteration = 73
|
|
time = 0.0706 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126994578 -0.126994605 -0.126994593
|
|
Si 0.126994578 0.126994605 0.126994593
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00000775 Ry
|
|
temperature = 0.81565853 K
|
|
Ekin + Etot (const) = -14.44793751 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 14.6 secs
|
|
|
|
per-process dynamical memory: 3.9 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 = 2.53E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 14.7 secs
|
|
|
|
total energy = -14.44799447 Ry
|
|
Harris-Foulkes estimate = -14.44799618 Ry
|
|
estimated scf accuracy < 0.00000287 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.58E-08, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 14.7 secs
|
|
|
|
total energy = -14.44799511 Ry
|
|
Harris-Foulkes estimate = -14.44799556 Ry
|
|
estimated scf accuracy < 0.00000100 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.25E-08, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 14.7 secs
|
|
|
|
total energy = -14.44799529 Ry
|
|
Harris-Foulkes estimate = -14.44799531 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
iteration # 4 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.50E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 14.7 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7637 7.2784 7.2784 7.6310
|
|
|
|
highest occupied level (ev): 7.6310
|
|
|
|
! total energy = -14.44799530 Ry
|
|
Harris-Foulkes estimate = -14.44799530 Ry
|
|
estimated scf accuracy < 4.1E-09 Ry
|
|
|
|
convergence has been achieved in 4 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.02199144 0.02199178 0.02199159
|
|
atom 2 type 1 force = -0.02199144 -0.02199178 -0.02199159
|
|
|
|
Total force = 0.053868 Total SCF correction = 0.000007
|
|
|
|
Entering Dynamics: iteration = 74
|
|
time = 0.0716 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126923904 -0.126923932 -0.126923922
|
|
Si 0.126923904 0.126923932 0.126923922
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00005758 Ry
|
|
temperature = 6.06058524 K
|
|
Ekin + Etot (const) = -14.44793772 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 15.1 secs
|
|
|
|
per-process dynamical memory: 3.9 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 = 6.17E-10, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 15.1 secs
|
|
|
|
total energy = -14.44808850 Ry
|
|
Harris-Foulkes estimate = -14.44808864 Ry
|
|
estimated scf accuracy < 0.00000023 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.88E-09, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 15.1 secs
|
|
|
|
total energy = -14.44808854 Ry
|
|
Harris-Foulkes estimate = -14.44808866 Ry
|
|
estimated scf accuracy < 0.00000032 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.88E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 15.1 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7636 7.2825 7.2825 7.6226
|
|
|
|
highest occupied level (ev): 7.6226
|
|
|
|
! total energy = -14.44808858 Ry
|
|
Harris-Foulkes estimate = -14.44808858 Ry
|
|
estimated scf accuracy < 5.6E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.02123084 0.02123109 0.02123161
|
|
atom 2 type 1 force = -0.02123084 -0.02123109 -0.02123161
|
|
|
|
Total force = 0.052006 Total SCF correction = 0.000008
|
|
|
|
Entering Dynamics: iteration = 75
|
|
time = 0.0726 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126820641 -0.126820672 -0.126820661
|
|
Si 0.126820641 0.126820672 0.126820661
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00015048 Ry
|
|
temperature = 15.83955569 K
|
|
Ekin + Etot (const) = -14.44793810 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 15.6 secs
|
|
|
|
per-process dynamical memory: 3.9 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 = 9.92E-11, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 15.6 secs
|
|
|
|
total energy = -14.44821893 Ry
|
|
Harris-Foulkes estimate = -14.44821904 Ry
|
|
estimated scf accuracy < 0.00000019 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.33E-09, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 15.6 secs
|
|
|
|
total energy = -14.44821896 Ry
|
|
Harris-Foulkes estimate = -14.44821905 Ry
|
|
estimated scf accuracy < 0.00000026 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.33E-09, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 15.6 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7633 7.2885 7.2885 7.6103
|
|
|
|
highest occupied level (ev): 7.6103
|
|
|
|
! total energy = -14.44821899 Ry
|
|
Harris-Foulkes estimate = -14.44821900 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 = 0.02011972 0.02012012 0.02011985
|
|
atom 2 type 1 force = -0.02011972 -0.02012012 -0.02011985
|
|
|
|
Total force = 0.049283 Total SCF correction = 0.000011
|
|
|
|
Entering Dynamics: iteration = 76
|
|
time = 0.0735 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126686496 -0.126686527 -0.126686517
|
|
Si 0.126686496 0.126686527 0.126686517
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00028035 Ry
|
|
temperature = 29.50906180 K
|
|
Ekin + Etot (const) = -14.44793864 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 16.0 secs
|
|
|
|
per-process dynamical memory: 3.9 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 = 8.07E-11, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 16.0 secs
|
|
|
|
total energy = -14.44837789 Ry
|
|
Harris-Foulkes estimate = -14.44837794 Ry
|
|
estimated scf accuracy < 0.00000009 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.12E-09, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 16.0 secs
|
|
|
|
total energy = -14.44837791 Ry
|
|
Harris-Foulkes estimate = -14.44837793 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 = 2.0
|
|
|
|
total cpu time spent up to now is 16.0 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7630 7.2963 7.2963 7.5944
|
|
|
|
highest occupied level (ev): 7.5944
|
|
|
|
! total energy = -14.44837792 Ry
|
|
Harris-Foulkes estimate = -14.44837792 Ry
|
|
estimated scf accuracy < 9.3E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01867048 0.01867084 0.01867064
|
|
atom 2 type 1 force = -0.01867048 -0.01867084 -0.01867064
|
|
|
|
Total force = 0.045734 Total SCF correction = 0.000003
|
|
|
|
Entering Dynamics: iteration = 77
|
|
time = 0.0745 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126523693 -0.126523724 -0.126523715
|
|
Si 0.126523693 0.126523724 0.126523715
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00043861 Ry
|
|
temperature = 46.16691865 K
|
|
Ekin + Etot (const) = -14.44793931 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 16.4 secs
|
|
|
|
per-process dynamical memory: 3.9 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 = 6.83E-11, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 16.4 secs
|
|
|
|
total energy = -14.44855477 Ry
|
|
Harris-Foulkes estimate = -14.44855482 Ry
|
|
estimated scf accuracy < 0.00000008 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.02E-09, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 16.4 secs
|
|
|
|
total energy = -14.44855479 Ry
|
|
Harris-Foulkes estimate = -14.44855483 Ry
|
|
estimated scf accuracy < 0.00000013 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.02E-09, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 16.5 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7627 7.3058 7.3058 7.5750
|
|
|
|
highest occupied level (ev): 7.5750
|
|
|
|
! total energy = -14.44855480 Ry
|
|
Harris-Foulkes estimate = -14.44855480 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 = 0.01690483 0.01690524 0.01690511
|
|
atom 2 type 1 force = -0.01690483 -0.01690524 -0.01690511
|
|
|
|
Total force = 0.041409 Total SCF correction = 0.000009
|
|
|
|
Entering Dynamics: iteration = 78
|
|
time = 0.0755 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126334942 -0.126334973 -0.126334964
|
|
Si 0.126334942 0.126334973 0.126334964
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00061475 Ry
|
|
temperature = 64.70774900 K
|
|
Ekin + Etot (const) = -14.44794005 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 16.9 secs
|
|
|
|
per-process dynamical memory: 3.9 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 = 9.85E-11, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 16.9 secs
|
|
|
|
total energy = -14.44873783 Ry
|
|
Harris-Foulkes estimate = -14.44873787 Ry
|
|
estimated scf accuracy < 0.00000006 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.36E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 16.9 secs
|
|
|
|
total energy = -14.44873784 Ry
|
|
Harris-Foulkes estimate = -14.44873787 Ry
|
|
estimated scf accuracy < 0.00000007 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.36E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 16.9 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7624 7.3167 7.3167 7.5526
|
|
|
|
highest occupied level (ev): 7.5526
|
|
|
|
! total energy = -14.44873785 Ry
|
|
Harris-Foulkes estimate = -14.44873785 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 = 0.01484801 0.01484824 0.01484823
|
|
atom 2 type 1 force = -0.01484801 -0.01484824 -0.01484823
|
|
|
|
Total force = 0.036370 Total SCF correction = 0.000009
|
|
|
|
Entering Dynamics: iteration = 79
|
|
time = 0.0764 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126123400 -0.126123430 -0.126123423
|
|
Si 0.126123400 0.126123430 0.126123423
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00079703 Ry
|
|
temperature = 83.89364835 K
|
|
Ekin + Etot (const) = -14.44794083 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 17.4 secs
|
|
|
|
per-process dynamical memory: 3.9 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 = 1.38E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 17.4 secs
|
|
|
|
total energy = -14.44891474 Ry
|
|
Harris-Foulkes estimate = -14.44891476 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.71E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 17.4 secs
|
|
|
|
total energy = -14.44891475 Ry
|
|
Harris-Foulkes estimate = -14.44891475 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.98E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 17.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7620 7.3291 7.3291 7.5276
|
|
|
|
highest occupied level (ev): 7.5276
|
|
|
|
! total energy = -14.44891475 Ry
|
|
Harris-Foulkes estimate = -14.44891475 Ry
|
|
estimated scf accuracy < 1.5E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01253059 0.01253104 0.01253084
|
|
atom 2 type 1 force = -0.01253059 -0.01253104 -0.01253084
|
|
|
|
Total force = 0.030694 Total SCF correction = 0.000006
|
|
|
|
Entering Dynamics: iteration = 80
|
|
time = 0.0774 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.125892624 -0.125892653 -0.125892647
|
|
Si 0.125892624 0.125892653 0.125892647
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00097317 Ry
|
|
temperature = 102.43364753 K
|
|
Ekin + Etot (const) = -14.44794159 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 17.9 secs
|
|
|
|
per-process dynamical memory: 3.9 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 = 2.51E-11, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 17.9 secs
|
|
|
|
total energy = -14.44907347 Ry
|
|
Harris-Foulkes estimate = -14.44907348 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.36E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 17.9 secs
|
|
|
|
total energy = -14.44907348 Ry
|
|
Harris-Foulkes estimate = -14.44907348 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.36E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 17.9 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7617 7.3425 7.3425 7.5002
|
|
|
|
highest occupied level (ev): 7.5002
|
|
|
|
! total energy = -14.44907348 Ry
|
|
Harris-Foulkes estimate = -14.44907348 Ry
|
|
estimated scf accuracy < 1.6E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00998759 0.00998801 0.00998786
|
|
atom 2 type 1 force = -0.00998759 -0.00998801 -0.00998786
|
|
|
|
Total force = 0.024465 Total SCF correction = 0.000004
|
|
|
|
Entering Dynamics: iteration = 81
|
|
time = 0.0784 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.125646518 -0.125646545 -0.125646541
|
|
Si 0.125646518 0.125646545 0.125646541
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00113120 Ry
|
|
temperature = 119.06846366 K
|
|
Ekin + Etot (const) = -14.44794227 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 18.3 secs
|
|
|
|
per-process dynamical memory: 3.9 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 = 2.09E-11, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 18.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7615 7.3569 7.3569 7.4711
|
|
|
|
highest occupied level (ev): 7.4711
|
|
|
|
! total energy = -14.44920312 Ry
|
|
Harris-Foulkes estimate = -14.44920313 Ry
|
|
estimated scf accuracy < 9.1E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00725825 0.00725848 0.00725855
|
|
atom 2 type 1 force = -0.00725825 -0.00725848 -0.00725855
|
|
|
|
Total force = 0.017779 Total SCF correction = 0.000027
|
|
|
|
Entering Dynamics: iteration = 82
|
|
time = 0.0793 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.125389271 -0.125389296 -0.125389293
|
|
Si 0.125389271 0.125389296 0.125389293
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00126028 Ry
|
|
temperature = 132.65445641 K
|
|
Ekin + Etot (const) = -14.44794284 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 18.7 secs
|
|
|
|
per-process dynamical memory: 3.9 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 = 1.03E-09, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 18.7 secs
|
|
|
|
total energy = -14.44929458 Ry
|
|
Harris-Foulkes estimate = -14.44929467 Ry
|
|
estimated scf accuracy < 0.00000014 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.80E-09, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 18.7 secs
|
|
|
|
total energy = -14.44929461 Ry
|
|
Harris-Foulkes estimate = -14.44929467 Ry
|
|
estimated scf accuracy < 0.00000015 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.80E-09, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 18.7 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7613 7.3720 7.3720 7.4408
|
|
|
|
highest occupied level (ev): 7.4408
|
|
|
|
! total energy = -14.44929463 Ry
|
|
Harris-Foulkes estimate = -14.44929463 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 = 0.00438525 0.00438589 0.00438590
|
|
atom 2 type 1 force = -0.00438525 -0.00438589 -0.00438590
|
|
|
|
Total force = 0.010743 Total SCF correction = 0.000005
|
|
|
|
Entering Dynamics: iteration = 83
|
|
time = 0.0803 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.125125292 -0.125125314 -0.125125312
|
|
Si 0.125125292 0.125125314 0.125125312
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00135136 Ry
|
|
temperature = 142.24224931 K
|
|
Ekin + Etot (const) = -14.44794327 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 19.1 secs
|
|
|
|
per-process dynamical memory: 3.9 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 = 4.67E-11, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 19.2 secs
|
|
|
|
total energy = -14.44934144 Ry
|
|
Harris-Foulkes estimate = -14.44934145 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.96E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 19.2 secs
|
|
|
|
total energy = -14.44934145 Ry
|
|
Harris-Foulkes estimate = -14.44934145 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.70E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 19.2 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7612 7.3875 7.3875 7.4096
|
|
|
|
highest occupied level (ev): 7.4096
|
|
|
|
! total energy = -14.44934145 Ry
|
|
Harris-Foulkes estimate = -14.44934145 Ry
|
|
estimated scf accuracy < 1.0E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00141736 0.00141764 0.00141758
|
|
atom 2 type 1 force = -0.00141736 -0.00141764 -0.00141758
|
|
|
|
Total force = 0.003472 Total SCF correction = 0.000004
|
|
|
|
Entering Dynamics: iteration = 84
|
|
time = 0.0813 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.124859139 -0.124859157 -0.124859156
|
|
Si 0.124859139 0.124859157 0.124859156
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00139795 Ry
|
|
temperature = 147.14552328 K
|
|
Ekin + Etot (const) = -14.44794350 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 19.7 secs
|
|
|
|
per-process dynamical memory: 3.9 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 = 1.92E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 19.7 secs
|
|
|
|
total energy = -14.44934001 Ry
|
|
Harris-Foulkes estimate = -14.44934002 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.22E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 19.7 secs
|
|
|
|
total energy = -14.44934001 Ry
|
|
Harris-Foulkes estimate = -14.44934002 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.02E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 19.7 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7612 7.3783 7.4032 7.4032
|
|
|
|
highest occupied level (ev): 7.4032
|
|
|
|
! total energy = -14.44934001 Ry
|
|
Harris-Foulkes estimate = -14.44934001 Ry
|
|
estimated scf accuracy < 9.0E-11 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00159769 -0.00159750 -0.00159737
|
|
atom 2 type 1 force = 0.00159769 0.00159750 0.00159737
|
|
|
|
Total force = 0.003913 Total SCF correction = 0.000003
|
|
|
|
Entering Dynamics: iteration = 85
|
|
time = 0.0822 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.124595437 -0.124595451 -0.124595452
|
|
Si 0.124595437 0.124595451 0.124595452
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00139649 Ry
|
|
temperature = 146.99219373 K
|
|
Ekin + Etot (const) = -14.44794352 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 20.2 secs
|
|
|
|
per-process dynamical memory: 3.9 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 = 2.80E-11, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 20.2 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7613 7.3473 7.4187 7.4187
|
|
|
|
highest occupied level (ev): 7.4187
|
|
|
|
! total energy = -14.44929008 Ry
|
|
Harris-Foulkes estimate = -14.44929008 Ry
|
|
estimated scf accuracy < 5.4E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00460707 -0.00460649 -0.00460685
|
|
atom 2 type 1 force = 0.00460707 0.00460649 0.00460685
|
|
|
|
Total force = 0.011284 Total SCF correction = 0.000019
|
|
|
|
Entering Dynamics: iteration = 86
|
|
time = 0.0832 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.124338807 -0.124338816 -0.124338819
|
|
Si 0.124338807 0.124338816 0.124338819
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00134674 Ry
|
|
temperature = 141.75583164 K
|
|
Ekin + Etot (const) = -14.44794333 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 20.6 secs
|
|
|
|
per-process dynamical memory: 3.9 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 = 2.54E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 20.6 secs
|
|
|
|
total energy = -14.44919476 Ry
|
|
Harris-Foulkes estimate = -14.44919479 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.48E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 20.6 secs
|
|
|
|
total energy = -14.44919477 Ry
|
|
Harris-Foulkes estimate = -14.44919479 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.34E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 20.6 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7615 7.3172 7.4339 7.4339
|
|
|
|
highest occupied level (ev): 7.4339
|
|
|
|
! total energy = -14.44919478 Ry
|
|
Harris-Foulkes estimate = -14.44919478 Ry
|
|
estimated scf accuracy < 1.1E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00755639 -0.00755626 -0.00755635
|
|
atom 2 type 1 force = 0.00755639 0.00755626 0.00755635
|
|
|
|
Total force = 0.018509 Total SCF correction = 0.000006
|
|
|
|
Entering Dynamics: iteration = 87
|
|
time = 0.0842 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.124093776 -0.124093780 -0.124093785
|
|
Si 0.124093776 0.124093780 0.124093785
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00125183 Ry
|
|
temperature = 131.76589658 K
|
|
Ekin + Etot (const) = -14.44794294 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 21.0 secs
|
|
|
|
per-process dynamical memory: 3.9 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 = 7.86E-11, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 21.0 secs
|
|
|
|
total energy = -14.44906048 Ry
|
|
Harris-Foulkes estimate = -14.44906049 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.53E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 21.0 secs
|
|
|
|
total energy = -14.44906048 Ry
|
|
Harris-Foulkes estimate = -14.44906049 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.13E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 21.0 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7618 7.2886 7.4484 7.4484
|
|
|
|
highest occupied level (ev): 7.4484
|
|
|
|
! total energy = -14.44906048 Ry
|
|
Harris-Foulkes estimate = -14.44906048 Ry
|
|
estimated scf accuracy < 1.9E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01039280 -0.01039278 -0.01039268
|
|
atom 2 type 1 force = 0.01039280 0.01039278 0.01039268
|
|
|
|
Total force = 0.025457 Total SCF correction = 0.000004
|
|
|
|
Entering Dynamics: iteration = 88
|
|
time = 0.0851 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123864697 -0.123864696 -0.123864703
|
|
Si 0.123864697 0.123864696 0.123864703
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00111811 Ry
|
|
temperature = 117.69051389 K
|
|
Ekin + Etot (const) = -14.44794237 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 21.4 secs
|
|
|
|
per-process dynamical memory: 3.9 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 = 6.81E-12, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 21.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7621 7.2617 7.4619 7.4619
|
|
|
|
highest occupied level (ev): 7.4619
|
|
|
|
! total energy = -14.44889641 Ry
|
|
Harris-Foulkes estimate = -14.44889641 Ry
|
|
estimated scf accuracy < 2.9E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01306238 -0.01306240 -0.01306234
|
|
atom 2 type 1 force = 0.01306238 0.01306240 0.01306234
|
|
|
|
Total force = 0.031996 Total SCF correction = 0.000005
|
|
|
|
Entering Dynamics: iteration = 89
|
|
time = 0.0861 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123655668 -0.123655662 -0.123655671
|
|
Si 0.123655668 0.123655662 0.123655671
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00095475 Ry
|
|
temperature = 100.49533510 K
|
|
Ekin + Etot (const) = -14.44794166 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 21.9 secs
|
|
|
|
per-process dynamical memory: 3.9 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 = 7.45E-11, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 21.9 secs
|
|
|
|
total energy = -14.44871400 Ry
|
|
Harris-Foulkes estimate = -14.44871401 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.13E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 21.9 secs
|
|
|
|
total energy = -14.44871400 Ry
|
|
Harris-Foulkes estimate = -14.44871401 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.03E-10, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 21.9 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7624 7.2374 7.4744 7.4744
|
|
|
|
highest occupied level (ev): 7.4744
|
|
|
|
! total energy = -14.44871400 Ry
|
|
Harris-Foulkes estimate = -14.44871400 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 = -0.01551334 -0.01551341 -0.01551327
|
|
atom 2 type 1 force = 0.01551334 0.01551341 0.01551327
|
|
|
|
Total force = 0.038000 Total SCF correction = 0.000001
|
|
|
|
Entering Dynamics: iteration = 90
|
|
time = 0.0871 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123470452 -0.123470440 -0.123470450
|
|
Si 0.123470452 0.123470440 0.123470450
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00077315 Ry
|
|
temperature = 81.38026865 K
|
|
Ekin + Etot (const) = -14.44794085 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 22.4 secs
|
|
|
|
per-process dynamical memory: 3.9 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 = 7.85E-12, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 22.4 secs
|
|
|
|
total energy = -14.44852615 Ry
|
|
Harris-Foulkes estimate = -14.44852616 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.69E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 22.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7628 7.2158 7.4854 7.4854
|
|
|
|
highest occupied level (ev): 7.4854
|
|
|
|
! total energy = -14.44852615 Ry
|
|
Harris-Foulkes estimate = -14.44852616 Ry
|
|
estimated scf accuracy < 8.7E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01769762 -0.01769767 -0.01769757
|
|
atom 2 type 1 force = 0.01769762 0.01769767 0.01769757
|
|
|
|
Total force = 0.043350 Total SCF correction = 0.000004
|
|
|
|
Entering Dynamics: iteration = 91
|
|
time = 0.0880 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123312400 -0.123312383 -0.123312395
|
|
Si 0.123312400 0.123312383 0.123312395
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00058614 Ry
|
|
temperature = 61.69580132 K
|
|
Ekin + Etot (const) = -14.44794001 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 23.1 secs
|
|
|
|
per-process dynamical memory: 3.9 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 = 4.61E-11, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 23.1 secs
|
|
|
|
total energy = -14.44834625 Ry
|
|
Harris-Foulkes estimate = -14.44834628 Ry
|
|
estimated scf accuracy < 0.00000005 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.55E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 23.1 secs
|
|
|
|
total energy = -14.44834626 Ry
|
|
Harris-Foulkes estimate = -14.44834628 Ry
|
|
estimated scf accuracy < 0.00000007 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.55E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 23.1 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7631 7.1974 7.4948 7.4948
|
|
|
|
highest occupied level (ev): 7.4948
|
|
|
|
! total energy = -14.44834627 Ry
|
|
Harris-Foulkes estimate = -14.44834627 Ry
|
|
estimated scf accuracy < 3.6E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01957049 -0.01957068 -0.01957055
|
|
atom 2 type 1 force = 0.01957049 0.01957068 0.01957055
|
|
|
|
Total force = 0.047938 Total SCF correction = 0.000003
|
|
|
|
Entering Dynamics: iteration = 92
|
|
time = 0.0890 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123184387 -0.123184366 -0.123184379
|
|
Si 0.123184387 0.123184366 0.123184379
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00040706 Ry
|
|
temperature = 42.84665696 K
|
|
Ekin + Etot (const) = -14.44793921 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 23.6 secs
|
|
|
|
per-process dynamical memory: 3.9 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 = 3.57E-11, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 23.6 secs
|
|
|
|
total energy = -14.44818728 Ry
|
|
Harris-Foulkes estimate = -14.44818730 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.27E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 23.6 secs
|
|
|
|
total energy = -14.44818728 Ry
|
|
Harris-Foulkes estimate = -14.44818730 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.27E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 23.6 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7634 7.1825 7.5024 7.5024
|
|
|
|
highest occupied level (ev): 7.5024
|
|
|
|
! total energy = -14.44818729 Ry
|
|
Harris-Foulkes estimate = -14.44818729 Ry
|
|
estimated scf accuracy < 2.0E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.02109388 -0.02109411 -0.02109398
|
|
atom 2 type 1 force = 0.02109388 0.02109411 0.02109398
|
|
|
|
Total force = 0.051670 Total SCF correction = 0.000004
|
|
|
|
Entering Dynamics: iteration = 93
|
|
time = 0.0900 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123088753 -0.123088727 -0.123088741
|
|
Si 0.123088753 0.123088727 0.123088741
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00024881 Ry
|
|
temperature = 26.18897950 K
|
|
Ekin + Etot (const) = -14.44793848 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 24.1 secs
|
|
|
|
per-process dynamical memory: 3.9 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 = 4.56E-12, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 24.1 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7637 7.1713 7.5081 7.5081
|
|
|
|
highest occupied level (ev): 7.5081
|
|
|
|
! total energy = -14.44806074 Ry
|
|
Harris-Foulkes estimate = -14.44806074 Ry
|
|
estimated scf accuracy < 3.3E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.02223566 -0.02223591 -0.02223575
|
|
atom 2 type 1 force = 0.02223566 0.02223591 0.02223575
|
|
|
|
Total force = 0.054466 Total SCF correction = 0.000020
|
|
|
|
Entering Dynamics: iteration = 94
|
|
time = 0.0910 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123027249 -0.123027220 -0.123027234
|
|
Si 0.123027249 0.123027220 0.123027234
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00012283 Ry
|
|
temperature = 12.92899477 K
|
|
Ekin + Etot (const) = -14.44793790 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 24.5 secs
|
|
|
|
per-process dynamical memory: 3.9 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 = 6.55E-11, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 24.5 secs
|
|
|
|
total energy = -14.44797581 Ry
|
|
Harris-Foulkes estimate = -14.44797583 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.81E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 24.5 secs
|
|
|
|
total energy = -14.44797581 Ry
|
|
Harris-Foulkes estimate = -14.44797583 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.81E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 24.5 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7639 7.1642 7.5118 7.5118
|
|
|
|
highest occupied level (ev): 7.5118
|
|
|
|
! total energy = -14.44797582 Ry
|
|
Harris-Foulkes estimate = -14.44797582 Ry
|
|
estimated scf accuracy < 1.9E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.02297152 -0.02297181 -0.02297166
|
|
atom 2 type 1 force = 0.02297152 0.02297181 0.02297166
|
|
|
|
Total force = 0.056269 Total SCF correction = 0.000005
|
|
|
|
Entering Dynamics: iteration = 95
|
|
time = 0.0919 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123001005 -0.123000972 -0.123000987
|
|
Si 0.123001005 0.123000972 0.123000987
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00003830 Ry
|
|
temperature = 4.03173433 K
|
|
Ekin + Etot (const) = -14.44793752 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 24.9 secs
|
|
|
|
per-process dynamical memory: 3.9 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 = 4.69E-13, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 24.9 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7639 7.1611 7.5133 7.5133
|
|
|
|
highest occupied level (ev): 7.5133
|
|
|
|
! total energy = -14.44793874 Ry
|
|
Harris-Foulkes estimate = -14.44793874 Ry
|
|
estimated scf accuracy < 4.3E-10 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.02328609 -0.02328648 -0.02328624
|
|
atom 2 type 1 force = 0.02328609 0.02328648 0.02328624
|
|
|
|
Total force = 0.057039 Total SCF correction = 0.000003
|
|
|
|
Entering Dynamics: iteration = 96
|
|
time = 0.0929 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123010504 -0.123010468 -0.123010483
|
|
Si 0.123010504 0.123010468 0.123010483
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00000140 Ry
|
|
temperature = 0.14687991 K
|
|
Ekin + Etot (const) = -14.44793735 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 25.4 secs
|
|
|
|
per-process dynamical memory: 3.9 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 = 5.15E-13, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 25.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7639 7.1623 7.5128 7.5128
|
|
|
|
highest occupied level (ev): 7.5128
|
|
|
|
! total energy = -14.44795222 Ry
|
|
Harris-Foulkes estimate = -14.44795222 Ry
|
|
estimated scf accuracy < 3.0E-10 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.02317222 -0.02317261 -0.02317244
|
|
atom 2 type 1 force = 0.02317222 0.02317261 0.02317244
|
|
|
|
Total force = 0.056761 Total SCF correction = 0.000005
|
|
|
|
Entering Dynamics: iteration = 97
|
|
time = 0.0939 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123055570 -0.123055533 -0.123055548
|
|
Si 0.123055570 0.123055533 0.123055548
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00001481 Ry
|
|
temperature = 1.55867904 K
|
|
Ekin + Etot (const) = -14.44793741 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 25.9 secs
|
|
|
|
per-process dynamical memory: 3.9 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 = 3.10E-10, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 25.9 secs
|
|
|
|
total energy = -14.44801521 Ry
|
|
Harris-Foulkes estimate = -14.44801528 Ry
|
|
estimated scf accuracy < 0.00000012 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.54E-09, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 25.9 secs
|
|
|
|
total energy = -14.44801523 Ry
|
|
Harris-Foulkes estimate = -14.44801529 Ry
|
|
estimated scf accuracy < 0.00000018 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.54E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 25.9 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7638 7.1675 7.5101 7.5101
|
|
|
|
highest occupied level (ev): 7.5101
|
|
|
|
! total energy = -14.44801525 Ry
|
|
Harris-Foulkes estimate = -14.44801525 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 = -0.02263178 -0.02263263 -0.02263252
|
|
atom 2 type 1 force = 0.02263178 0.02263263 0.02263252
|
|
|
|
Total force = 0.055438 Total SCF correction = 0.000007
|
|
|
|
Entering Dynamics: iteration = 98
|
|
time = 0.0948 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123135376 -0.123135337 -0.123135352
|
|
Si 0.123135376 0.123135337 0.123135352
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00007756 Ry
|
|
temperature = 8.16371869 K
|
|
Ekin + Etot (const) = -14.44793769 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 26.3 secs
|
|
|
|
per-process dynamical memory: 3.9 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 = 3.07E-10, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 26.4 secs
|
|
|
|
total energy = -14.44812317 Ry
|
|
Harris-Foulkes estimate = -14.44812330 Ry
|
|
estimated scf accuracy < 0.00000021 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.65E-09, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 26.4 secs
|
|
|
|
total energy = -14.44812320 Ry
|
|
Harris-Foulkes estimate = -14.44812332 Ry
|
|
estimated scf accuracy < 0.00000033 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.65E-09, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 26.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7636 7.1768 7.5053 7.5053
|
|
|
|
highest occupied level (ev): 7.5053
|
|
|
|
! total energy = -14.44812325 Ry
|
|
Harris-Foulkes estimate = -14.44812325 Ry
|
|
estimated scf accuracy < 3.5E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.02167861 -0.02167901 -0.02167884
|
|
atom 2 type 1 force = 0.02167861 0.02167901 0.02167884
|
|
|
|
Total force = 0.053102 Total SCF correction = 0.000016
|
|
|
|
Entering Dynamics: iteration = 99
|
|
time = 0.0958 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123248456 -0.123248417 -0.123248432
|
|
Si 0.123248456 0.123248417 0.123248432
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00018506 Ry
|
|
temperature = 19.47911925 K
|
|
Ekin + Etot (const) = -14.44793819 Ry
|
|
|
|
Linear momentum : 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
second order wave-functions extrapolation
|
|
second order charge density extrapolation
|
|
|
|
total cpu time spent up to now is 26.9 secs
|
|
|
|
per-process dynamical memory: 3.9 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 = 1.30E-10, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 27.0 secs
|
|
|
|
total energy = -14.44826830 Ry
|
|
Harris-Foulkes estimate = -14.44826835 Ry
|
|
estimated scf accuracy < 0.00000009 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.17E-09, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 27.0 secs
|
|
|
|
total energy = -14.44826832 Ry
|
|
Harris-Foulkes estimate = -14.44826834 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.59E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 27.0 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-4.7633 7.1899 7.4986 7.4986
|
|
|
|
highest occupied level (ev): 7.4986
|
|
|
|
! total energy = -14.44826833 Ry
|
|
Harris-Foulkes estimate = -14.44826833 Ry
|
|
estimated scf accuracy < 5.5E-10 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.02033082 -0.02033103 -0.02033120
|
|
atom 2 type 1 force = 0.02033082 0.02033103 0.02033120
|
|
|
|
Total force = 0.049801 Total SCF correction = 0.000010
|
|
|
|
Entering Dynamics: iteration = 100
|
|
time = 0.0968 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123392744 -0.123392705 -0.123392719
|
|
Si 0.123392744 0.123392705 0.123392719
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00032948 Ry
|
|
temperature = 34.68012060 K
|
|
Ekin + Etot (const) = -14.44793885 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 : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
electrons : 0.52s CPU 0.83s WALL ( 100 calls)
|
|
update_pot : 0.37s CPU 0.62s WALL ( 99 calls)
|
|
forces : 0.07s CPU 0.12s WALL ( 100 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 : 0.28s CPU 0.43s WALL ( 348 calls)
|
|
sum_band : 0.05s CPU 0.07s WALL ( 348 calls)
|
|
v_of_rho : 0.05s CPU 0.07s WALL ( 349 calls)
|
|
mix_rho : 0.02s CPU 0.04s WALL ( 348 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.02s CPU 0.01s WALL ( 697 calls)
|
|
cegterg : 0.28s CPU 0.38s WALL ( 348 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 0.13s CPU 0.20s WALL ( 1285 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 936 calls)
|
|
cdiaghg : 0.08s CPU 0.11s WALL ( 1086 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 0.13s CPU 0.19s WALL ( 1285 calls)
|
|
h_psi:calbec : 0.02s CPU 0.03s WALL ( 1285 calls)
|
|
vloc_psi : 0.09s CPU 0.16s WALL ( 1285 calls)
|
|
add_vuspsi : 0.02s CPU 0.01s WALL ( 1285 calls)
|
|
|
|
General routines
|
|
calbec : 0.02s CPU 0.04s WALL ( 1783 calls)
|
|
fft : 0.04s CPU 0.05s WALL ( 1793 calls)
|
|
fftw : 0.10s CPU 0.18s WALL ( 10068 calls)
|
|
davcio : 0.01s CPU 0.01s WALL ( 1173 calls)
|
|
|
|
Parallel routines
|
|
fft_scatter : 0.06s CPU 0.14s WALL ( 11861 calls)
|
|
|
|
PWSCF : 24.03s CPU 27.46s WALL
|
|
|
|
|
|
This run was terminated on: 14:48:19 6Dec2016
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|