mirror of https://gitlab.com/QEF/q-e.git
8314 lines
250 KiB
Plaintext
8314 lines
250 KiB
Plaintext
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Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 14:49: 5
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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 9 216 216 41
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Max 31 31 10 218 218 44
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Sum 121 121 37 869 869 169
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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= 4
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.5000000
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k( 2) = ( 1.0000000 0.0000000 0.0000000), wk = 0.5000000
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k( 3) = ( 0.0000000 1.0000000 0.0000000), wk = 0.5000000
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k( 4) = ( 0.0000000 0.0000000 1.0000000), wk = 0.5000000
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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 = -15.53701806 Ry
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Harris-Foulkes estimate = -15.57432933 Ry
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estimated scf accuracy < 0.10965436 Ry
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iteration # 2 ecut= 8.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.37E-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 = -15.54350735 Ry
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Harris-Foulkes estimate = -15.54389874 Ry
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estimated scf accuracy < 0.00409857 Ry
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iteration # 3 ecut= 8.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 5.12E-05, avg # of iterations = 1.8
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total cpu time spent up to now is 0.0 secs
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total energy = -15.54393759 Ry
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Harris-Foulkes estimate = -15.54394924 Ry
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estimated scf accuracy < 0.00009383 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 = 1.17E-06, avg # of iterations = 2.2
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total cpu time spent up to now is 0.1 secs
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total energy = -15.54395072 Ry
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Harris-Foulkes estimate = -15.54395175 Ry
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estimated scf accuracy < 0.00000315 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 = 3.94E-08, avg # of iterations = 2.2
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total cpu time spent up to now is 0.1 secs
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total energy = -15.54395121 Ry
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Harris-Foulkes estimate = -15.54395127 Ry
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estimated scf accuracy < 0.00000018 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 = 2.25E-09, avg # of iterations = 2.2
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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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-5.2234 6.4882 6.8185 6.8187
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k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
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-1.0941 -0.9567 3.5684 3.6375
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k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
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-1.0942 -0.9566 3.5684 3.6376
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k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
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-1.0942 -0.9566 3.5684 3.6376
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highest occupied level (ev): 6.8187
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! total energy = -15.54395126 Ry
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Harris-Foulkes estimate = -15.54395126 Ry
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estimated scf accuracy < 7.0E-09 Ry
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convergence has been achieved in 6 iterations
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Forces acting on atoms (Cartesian axes, Ry/au):
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atom 1 type 1 force = -0.01508947 -0.01508559 -0.01508861
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atom 2 type 1 force = 0.01508947 0.01508559 0.01508861
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Total force = 0.036958 Total SCF correction = 0.000035
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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 -0.123011581 -0.123011578 -0.123011580
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Si 0.123011581 0.123011578 0.123011580
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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) = -15.54395126 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 = 1.2
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Threshold (ethr) on eigenvalues was too large:
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Diagonalizing with lowered threshold
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Davidson diagonalization with overlap
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ethr = 2.71E-11, avg # of iterations = 3.8
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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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-5.2233 6.4897 6.8179 6.8180
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k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
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-1.0936 -0.9569 3.5687 3.6374
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k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
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-1.0935 -0.9570 3.5687 3.6374
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k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
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-1.0936 -0.9570 3.5687 3.6374
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highest occupied level (ev): 6.8180
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! total energy = -15.54396190 Ry
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Harris-Foulkes estimate = -15.54396190 Ry
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estimated scf accuracy < 3.9E-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 = -0.01499579 -0.01499609 -0.01499608
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atom 2 type 1 force = 0.01499579 0.01499609 0.01499608
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Total force = 0.036733 Total SCF correction = 0.000027
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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 -0.123046179 -0.123046174 -0.123046178
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Si 0.123046179 0.123046174 0.123046178
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kinetic energy (Ekin) = 0.00001061 Ry
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temperature = 1.11641294 K
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Ekin + Etot (const) = -15.54395129 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 = 1.2
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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 = 1.86E-10, avg # of iterations = 3.8
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total cpu time spent up to now is 0.2 secs
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total energy = -15.54399330 Ry
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Harris-Foulkes estimate = -15.54399331 Ry
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estimated scf accuracy < 0.00000002 Ry
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iteration # 2 ecut= 8.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 2.51E-10, avg # of iterations = 2.2
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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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-5.2233 6.4934 6.8160 6.8161
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k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
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-1.0923 -0.9581 3.5692 3.6368
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k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
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-1.0923 -0.9581 3.5692 3.6368
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k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
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-1.0923 -0.9581 3.5692 3.6368
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highest occupied level (ev): 6.8161
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! total energy = -15.54399330 Ry
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Harris-Foulkes estimate = -15.54399330 Ry
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estimated scf accuracy < 2.1E-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 = -0.01472415 -0.01472360 -0.01472366
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atom 2 type 1 force = 0.01472415 0.01472360 0.01472366
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Total force = 0.036066 Total SCF correction = 0.000012
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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 -0.123103378 -0.123103369 -0.123103376
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Si 0.123103378 0.123103369 0.123103376
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kinetic energy (Ekin) = 0.00004191 Ry
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temperature = 4.41176935 K
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Ekin + Etot (const) = -15.54395139 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 = 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 = 1.30E-11, avg # of iterations = 3.2
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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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-5.2231 6.4996 6.8128 6.8129
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k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
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-1.0901 -0.9600 3.5700 3.6359
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k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
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-1.0900 -0.9601 3.5701 3.6358
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k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
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-1.0901 -0.9600 3.5701 3.6358
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highest occupied level (ev): 6.8129
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! total energy = -15.54404396 Ry
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Harris-Foulkes estimate = -15.54404396 Ry
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estimated scf accuracy < 6.1E-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 = -0.01427580 -0.01427595 -0.01427585
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atom 2 type 1 force = 0.01427580 0.01427595 0.01427585
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Total force = 0.034969 Total SCF correction = 0.000014
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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 -0.123182490 -0.123182478 -0.123182487
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Si 0.123182490 0.123182478 0.123182487
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kinetic energy (Ekin) = 0.00009242 Ry
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temperature = 9.72782437 K
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Ekin + Etot (const) = -15.54395154 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 = 1.2
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Threshold (ethr) on eigenvalues was too large:
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Diagonalizing with lowered threshold
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Davidson diagonalization with overlap
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ethr = 4.65E-10, avg # of iterations = 2.5
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total cpu time spent up to now is 0.3 secs
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total energy = -15.54411142 Ry
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Harris-Foulkes estimate = -15.54411147 Ry
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estimated scf accuracy < 0.00000008 Ry
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iteration # 2 ecut= 8.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.01E-09, avg # of iterations = 2.2
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total cpu time spent up to now is 0.3 secs
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total energy = -15.54411144 Ry
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Harris-Foulkes estimate = -15.54411145 Ry
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estimated scf accuracy < 0.00000003 Ry
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iteration # 3 ecut= 8.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 3.30E-10, avg # of iterations = 2.2
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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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-5.2230 6.5082 6.8084 6.8084
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k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
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-1.0871 -0.9627 3.5713 3.6345
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k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
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-1.0871 -0.9627 3.5713 3.6345
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k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
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-1.0871 -0.9627 3.5713 3.6345
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highest occupied level (ev): 6.8084
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! total energy = -15.54411144 Ry
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Harris-Foulkes estimate = -15.54411144 Ry
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estimated scf accuracy < 1.2E-11 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 = -0.01365686 -0.01365685 -0.01365680
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atom 2 type 1 force = 0.01365686 0.01365685 0.01365680
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Total force = 0.033452 Total SCF correction = 0.000000
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Entering Dynamics: iteration = 5
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time = 0.0048 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123282564 -0.123282549 -0.123282560
|
|
Si 0.123282564 0.123282549 0.123282560
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00015970 Ry
|
|
temperature = 16.80997528 K
|
|
Ekin + Etot (const) = -15.54395174 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 = 1.2
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.47E-11, avg # of iterations = 2.8
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
total energy = -15.54419253 Ry
|
|
Harris-Foulkes estimate = -15.54419254 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.98E-10, avg # of iterations = 2.2
|
|
|
|
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):
|
|
|
|
-5.2228 6.5191 6.8028 6.8028
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0833 -0.9660 3.5728 3.6328
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0833 -0.9660 3.5728 3.6328
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0833 -0.9660 3.5728 3.6328
|
|
|
|
highest occupied level (ev): 6.8028
|
|
|
|
! total energy = -15.54419253 Ry
|
|
Harris-Foulkes estimate = -15.54419254 Ry
|
|
estimated scf accuracy < 5.2E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01287695 -0.01287691 -0.01287691
|
|
atom 2 type 1 force = 0.01287695 0.01287691 0.01287691
|
|
|
|
Total force = 0.031542 Total SCF correction = 0.000001
|
|
|
|
Entering Dynamics: iteration = 6
|
|
time = 0.0058 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123402404 -0.123402385 -0.123402399
|
|
Si 0.123402404 0.123402385 0.123402399
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00024055 Ry
|
|
temperature = 25.32016170 K
|
|
Ekin + Etot (const) = -15.54395198 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 = 1.8
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.61E-10, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 0.5 secs
|
|
|
|
total energy = -15.54428337 Ry
|
|
Harris-Foulkes estimate = -15.54428340 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.05E-10, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 0.5 secs
|
|
|
|
total energy = -15.54428338 Ry
|
|
Harris-Foulkes estimate = -15.54428339 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.83E-10, avg # of iterations = 2.2
|
|
|
|
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):
|
|
|
|
-5.2226 6.5322 6.7961 6.7961
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0788 -0.9700 3.5747 3.6307
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0788 -0.9700 3.5747 3.6307
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0788 -0.9700 3.5747 3.6307
|
|
|
|
highest occupied level (ev): 6.7961
|
|
|
|
! total energy = -15.54428339 Ry
|
|
Harris-Foulkes estimate = -15.54428339 Ry
|
|
estimated scf accuracy < 9.9E-13 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01194738 -0.01194751 -0.01194741
|
|
atom 2 type 1 force = 0.01194738 0.01194751 0.01194741
|
|
|
|
Total force = 0.029265 Total SCF correction = 0.000000
|
|
|
|
Entering Dynamics: iteration = 7
|
|
time = 0.0068 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123540582 -0.123540560 -0.123540576
|
|
Si 0.123540582 0.123540560 0.123540576
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00033114 Ry
|
|
temperature = 34.85478577 K
|
|
Ekin + Etot (const) = -15.54395225 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 = 1.8
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.18E-11, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 0.6 secs
|
|
|
|
total energy = -15.54437971 Ry
|
|
Harris-Foulkes estimate = -15.54437972 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.40E-10, avg # of iterations = 2.2
|
|
|
|
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):
|
|
|
|
-5.2223 6.5473 6.7884 6.7884
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0737 -0.9746 3.5769 3.6283
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0737 -0.9746 3.5769 3.6283
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0737 -0.9746 3.5769 3.6283
|
|
|
|
highest occupied level (ev): 6.7884
|
|
|
|
! total energy = -15.54437972 Ry
|
|
Harris-Foulkes estimate = -15.54437972 Ry
|
|
estimated scf accuracy < 3.9E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01088147 -0.01088162 -0.01088151
|
|
atom 2 type 1 force = 0.01088147 0.01088162 0.01088151
|
|
|
|
Total force = 0.026654 Total SCF correction = 0.000000
|
|
|
|
Entering Dynamics: iteration = 8
|
|
time = 0.0077 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123695462 -0.123695438 -0.123695456
|
|
Si 0.123695462 0.123695438 0.123695456
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00042719 Ry
|
|
temperature = 44.96496675 K
|
|
Ekin + Etot (const) = -15.54395253 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 = 1.8
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.68E-10, avg # of iterations = 1.8
|
|
|
|
total cpu time spent up to now is 0.7 secs
|
|
|
|
total energy = -15.54447703 Ry
|
|
Harris-Foulkes estimate = -15.54447705 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.53E-10, avg # of iterations = 2.2
|
|
|
|
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):
|
|
|
|
-5.2221 6.5642 6.7797 6.7797
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0680 -0.9797 3.5794 3.6256
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0680 -0.9797 3.5794 3.6256
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0680 -0.9797 3.5794 3.6256
|
|
|
|
highest occupied level (ev): 6.7797
|
|
|
|
! total energy = -15.54447703 Ry
|
|
Harris-Foulkes estimate = -15.54447704 Ry
|
|
estimated scf accuracy < 9.6E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00969415 -0.00969432 -0.00969420
|
|
atom 2 type 1 force = 0.00969415 0.00969432 0.00969420
|
|
|
|
Total force = 0.023746 Total SCF correction = 0.000001
|
|
|
|
Entering Dynamics: iteration = 9
|
|
time = 0.0087 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123865223 -0.123865196 -0.123865215
|
|
Si 0.123865223 0.123865196 0.123865215
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00052422 Ry
|
|
temperature = 55.17894084 K
|
|
Ekin + Etot (const) = -15.54395281 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 = 1.8
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.77E-10, avg # of iterations = 1.8
|
|
|
|
total cpu time spent up to now is 0.7 secs
|
|
|
|
total energy = -15.54457084 Ry
|
|
Harris-Foulkes estimate = -15.54457086 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.74E-10, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 0.7 secs
|
|
|
|
total energy = -15.54457084 Ry
|
|
Harris-Foulkes estimate = -15.54457085 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.26E-10, avg # of iterations = 2.2
|
|
|
|
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):
|
|
|
|
-5.2219 6.5828 6.7703 6.7703
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0619 -0.9854 3.5822 3.6226
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0619 -0.9854 3.5822 3.6226
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0619 -0.9854 3.5822 3.6226
|
|
|
|
highest occupied level (ev): 6.7703
|
|
|
|
! total energy = -15.54457085 Ry
|
|
Harris-Foulkes estimate = -15.54457085 Ry
|
|
estimated scf accuracy < 3.2E-12 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00840181 -0.00840200 -0.00840186
|
|
atom 2 type 1 force = 0.00840181 0.00840200 0.00840186
|
|
|
|
Total force = 0.020580 Total SCF correction = 0.000000
|
|
|
|
Entering Dynamics: iteration = 10
|
|
time = 0.0097 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.124047880 -0.124047851 -0.124047871
|
|
Si 0.124047880 0.124047851 0.124047871
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00061777 Ry
|
|
temperature = 65.02525024 K
|
|
Ekin + Etot (const) = -15.54395308 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 = 1.8
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.06E-10, avg # of iterations = 1.8
|
|
|
|
total cpu time spent up to now is 0.8 secs
|
|
|
|
total energy = -15.54465687 Ry
|
|
Harris-Foulkes estimate = -15.54465688 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.31E-10, avg # of iterations = 2.2
|
|
|
|
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):
|
|
|
|
-5.2217 6.6028 6.7601 6.7601
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0554 -0.9914 3.5853 3.6193
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0554 -0.9914 3.5853 3.6193
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0554 -0.9914 3.5853 3.6193
|
|
|
|
highest occupied level (ev): 6.7601
|
|
|
|
! total energy = -15.54465687 Ry
|
|
Harris-Foulkes estimate = -15.54465688 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 = -0.00702171 -0.00702191 -0.00702177
|
|
atom 2 type 1 force = 0.00702171 0.00702191 0.00702177
|
|
|
|
Total force = 0.017200 Total SCF correction = 0.000001
|
|
|
|
Entering Dynamics: iteration = 11
|
|
time = 0.0106 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.124241314 -0.124241283 -0.124241305
|
|
Si 0.124241314 0.124241283 0.124241305
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00070356 Ry
|
|
temperature = 74.05520630 K
|
|
Ekin + Etot (const) = -15.54395331 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 = 1.8
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.45E-10, avg # of iterations = 1.8
|
|
|
|
total cpu time spent up to now is 0.9 secs
|
|
|
|
total energy = -15.54473125 Ry
|
|
Harris-Foulkes estimate = -15.54473127 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.20E-10, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 1.0 secs
|
|
|
|
total energy = -15.54473126 Ry
|
|
Harris-Foulkes estimate = -15.54473126 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.75E-10, avg # of iterations = 2.2
|
|
|
|
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):
|
|
|
|
-5.2215 6.6240 6.7494 6.7494
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0486 -0.9978 3.5886 3.6159
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0486 -0.9978 3.5886 3.6159
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0486 -0.9978 3.5886 3.6159
|
|
|
|
highest occupied level (ev): 6.7494
|
|
|
|
! total energy = -15.54473126 Ry
|
|
Harris-Foulkes estimate = -15.54473126 Ry
|
|
estimated scf accuracy < 4.8E-12 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00557190 -0.00557212 -0.00557196
|
|
atom 2 type 1 force = 0.00557190 0.00557212 0.00557196
|
|
|
|
Total force = 0.013649 Total SCF correction = 0.000000
|
|
|
|
Entering Dynamics: iteration = 12
|
|
time = 0.0116 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.124443302 -0.124443269 -0.124443292
|
|
Si 0.124443302 0.124443269 0.124443292
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00077774 Ry
|
|
temperature = 81.86362425 K
|
|
Ekin + Etot (const) = -15.54395352 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 = 7.14E-11, avg # of iterations = 1.8
|
|
|
|
total cpu time spent up to now is 1.1 secs
|
|
|
|
total energy = -15.54479073 Ry
|
|
Harris-Foulkes estimate = -15.54479073 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.43E-10, avg # of iterations = 2.2
|
|
|
|
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):
|
|
|
|
-5.2213 6.6461 6.7382 6.7382
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0416 -1.0045 3.5921 3.6122
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0416 -1.0045 3.5921 3.6122
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0416 -1.0045 3.5921 3.6122
|
|
|
|
highest occupied level (ev): 6.7382
|
|
|
|
! total energy = -15.54479073 Ry
|
|
Harris-Foulkes estimate = -15.54479073 Ry
|
|
estimated scf accuracy < 3.7E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00407074 -0.00407097 -0.00407081
|
|
atom 2 type 1 force = 0.00407074 0.00407097 0.00407081
|
|
|
|
Total force = 0.009971 Total SCF correction = 0.000001
|
|
|
|
Entering Dynamics: iteration = 13
|
|
time = 0.0126 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.124651537 -0.124651504 -0.124651527
|
|
Si 0.124651537 0.124651504 0.124651527
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00083705 Ry
|
|
temperature = 88.10688888 K
|
|
Ekin + Etot (const) = -15.54395367 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 = 1.82E-10, avg # of iterations = 1.8
|
|
|
|
total cpu time spent up to now is 1.2 secs
|
|
|
|
total energy = -15.54483273 Ry
|
|
Harris-Foulkes estimate = -15.54483275 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.99E-10, avg # of iterations = 2.2
|
|
|
|
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):
|
|
|
|
-5.2212 6.6690 6.7266 6.7266
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0345 -1.0114 3.5958 3.6084
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0345 -1.0114 3.5958 3.6084
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0345 -1.0114 3.5958 3.6084
|
|
|
|
highest occupied level (ev): 6.7266
|
|
|
|
! total energy = -15.54483273 Ry
|
|
Harris-Foulkes estimate = -15.54483274 Ry
|
|
estimated scf accuracy < 7.9E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00253664 -0.00253688 -0.00253671
|
|
atom 2 type 1 force = 0.00253664 0.00253688 0.00253671
|
|
|
|
Total force = 0.006214 Total SCF correction = 0.000001
|
|
|
|
Entering Dynamics: iteration = 14
|
|
time = 0.0135 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.124863666 -0.124863632 -0.124863656
|
|
Si 0.124863666 0.124863632 0.124863656
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00087896 Ry
|
|
temperature = 92.51743086 K
|
|
Ekin + Etot (const) = -15.54395378 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 = 1.61E-10, avg # of iterations = 1.8
|
|
|
|
total cpu time spent up to now is 1.3 secs
|
|
|
|
total energy = -15.54485555 Ry
|
|
Harris-Foulkes estimate = -15.54485557 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 = 2.2
|
|
|
|
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):
|
|
|
|
-5.2212 6.6924 6.7149 6.7149
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0274 -1.0184 3.5996 3.6046
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0274 -1.0184 3.5996 3.6046
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0274 -1.0184 3.5996 3.6046
|
|
|
|
highest occupied level (ev): 6.7149
|
|
|
|
! total energy = -15.54485556 Ry
|
|
Harris-Foulkes estimate = -15.54485556 Ry
|
|
estimated scf accuracy < 7.0E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00098796 -0.00098821 -0.00098804
|
|
atom 2 type 1 force = 0.00098796 0.00098821 0.00098804
|
|
|
|
Total force = 0.002420 Total SCF correction = 0.000001
|
|
|
|
Entering Dynamics: iteration = 15
|
|
time = 0.0145 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.125077312 -0.125077277 -0.125077302
|
|
Si 0.125077312 0.125077277 0.125077302
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00090173 Ry
|
|
temperature = 94.91428908 K
|
|
Ekin + Etot (const) = -15.54395383 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 = 8.38E-11, avg # of iterations = 1.8
|
|
|
|
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):
|
|
|
|
-5.2212 6.7031 6.7031 6.7159
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0254 -1.0203 3.6007 3.6035
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0254 -1.0203 3.6007 3.6035
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0254 -1.0203 3.6007 3.6035
|
|
|
|
highest occupied level (ev): 6.7159
|
|
|
|
! total energy = -15.54485835 Ry
|
|
Harris-Foulkes estimate = -15.54485836 Ry
|
|
estimated scf accuracy < 9.7E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00055774 0.00055751 0.00055767
|
|
atom 2 type 1 force = -0.00055774 -0.00055751 -0.00055767
|
|
|
|
Total force = 0.001366 Total SCF correction = 0.000003
|
|
|
|
Entering Dynamics: iteration = 16
|
|
time = 0.0155 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.125290102 -0.125290067 -0.125290091
|
|
Si 0.125290102 0.125290067 0.125290091
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00090453 Ry
|
|
temperature = 95.20907974 K
|
|
Ekin + Etot (const) = -15.54395382 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 = 1.00E-09, avg # of iterations = 1.8
|
|
|
|
total cpu time spent up to now is 1.5 secs
|
|
|
|
total energy = -15.54484114 Ry
|
|
Harris-Foulkes estimate = -15.54484122 Ry
|
|
estimated scf accuracy < 0.00000012 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.52E-09, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 1.5 secs
|
|
|
|
total energy = -15.54484117 Ry
|
|
Harris-Foulkes estimate = -15.54484119 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.38E-10, avg # of iterations = 2.2
|
|
|
|
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):
|
|
|
|
-5.2212 6.6914 6.6914 6.7394
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0324 -1.0134 3.5967 3.6075
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0324 -1.0134 3.5967 3.6075
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0324 -1.0134 3.5967 3.6075
|
|
|
|
highest occupied level (ev): 6.7394
|
|
|
|
! total energy = -15.54484118 Ry
|
|
Harris-Foulkes estimate = -15.54484118 Ry
|
|
estimated scf accuracy < 5.6E-12 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00208299 0.00208274 0.00208292
|
|
atom 2 type 1 force = -0.00208299 -0.00208274 -0.00208292
|
|
|
|
Total force = 0.005102 Total SCF correction = 0.000000
|
|
|
|
Entering Dynamics: iteration = 17
|
|
time = 0.0164 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.125499694 -0.125499659 -0.125499683
|
|
Si 0.125499694 0.125499659 0.125499683
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00088742 Ry
|
|
temperature = 93.40785118 K
|
|
Ekin + Etot (const) = -15.54395376 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 = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.04E-10, avg # of iterations = 1.8
|
|
|
|
total cpu time spent up to now is 1.7 secs
|
|
|
|
total energy = -15.54480497 Ry
|
|
Harris-Foulkes estimate = -15.54480497 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.77E-10, avg # of iterations = 2.2
|
|
|
|
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):
|
|
|
|
-5.2213 6.6799 6.6799 6.7626
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0392 -1.0068 3.5928 3.6115
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0392 -1.0068 3.5928 3.6115
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0392 -1.0068 3.5928 3.6115
|
|
|
|
highest occupied level (ev): 6.7626
|
|
|
|
! total energy = -15.54480497 Ry
|
|
Harris-Foulkes estimate = -15.54480497 Ry
|
|
estimated scf accuracy < 4.6E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00357183 0.00357157 0.00357175
|
|
atom 2 type 1 force = -0.00357183 -0.00357157 -0.00357175
|
|
|
|
Total force = 0.008749 Total SCF correction = 0.000001
|
|
|
|
Entering Dynamics: iteration = 18
|
|
time = 0.0174 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.125703804 -0.125703770 -0.125703793
|
|
Si 0.125703804 0.125703770 0.125703793
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00085132 Ry
|
|
temperature = 89.60843478 K
|
|
Ekin + Etot (const) = -15.54395365 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 1.8 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 = 1.91E-10, avg # of iterations = 1.8
|
|
|
|
total cpu time spent up to now is 1.8 secs
|
|
|
|
total energy = -15.54475146 Ry
|
|
Harris-Foulkes estimate = -15.54475148 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.54E-10, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 1.8 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-5.2214 6.6687 6.6687 6.7851
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0459 -1.0004 3.5890 3.6154
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0459 -1.0004 3.5890 3.6154
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0459 -1.0004 3.5890 3.6154
|
|
|
|
highest occupied level (ev): 6.7851
|
|
|
|
! total energy = -15.54475147 Ry
|
|
Harris-Foulkes estimate = -15.54475147 Ry
|
|
estimated scf accuracy < 9.4E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00500886 0.00500861 0.00500879
|
|
atom 2 type 1 force = -0.00500886 -0.00500861 -0.00500879
|
|
|
|
Total force = 0.012269 Total SCF correction = 0.000001
|
|
|
|
Entering Dynamics: iteration = 19
|
|
time = 0.0184 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.125900225 -0.125900192 -0.125900215
|
|
Si 0.125900225 0.125900192 0.125900215
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00079798 Ry
|
|
temperature = 83.99374895 K
|
|
Ekin + Etot (const) = -15.54395349 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 = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.66E-10, avg # of iterations = 1.8
|
|
|
|
total cpu time spent up to now is 1.9 secs
|
|
|
|
total energy = -15.54468314 Ry
|
|
Harris-Foulkes estimate = -15.54468315 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.06E-10, avg # of iterations = 2.2
|
|
|
|
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):
|
|
|
|
-5.2216 6.6580 6.6580 6.8069
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0523 -0.9943 3.5853 3.6192
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0523 -0.9943 3.5853 3.6192
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0523 -0.9943 3.5853 3.6192
|
|
|
|
highest occupied level (ev): 6.8069
|
|
|
|
! total energy = -15.54468314 Ry
|
|
Harris-Foulkes estimate = -15.54468315 Ry
|
|
estimated scf accuracy < 8.1E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00637987 0.00637963 0.00637979
|
|
atom 2 type 1 force = -0.00637987 -0.00637963 -0.00637979
|
|
|
|
Total force = 0.015627 Total SCF correction = 0.000001
|
|
|
|
Entering Dynamics: iteration = 20
|
|
time = 0.0194 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126086854 -0.126086822 -0.126086844
|
|
Si 0.126086854 0.126086822 0.126086844
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00072984 Ry
|
|
temperature = 76.82213052 K
|
|
Ekin + Etot (const) = -15.54395330 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 = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.19E-11, avg # of iterations = 1.8
|
|
|
|
total cpu time spent up to now is 2.1 secs
|
|
|
|
total energy = -15.54460304 Ry
|
|
Harris-Foulkes estimate = -15.54460305 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.39E-10, avg # of iterations = 2.2
|
|
|
|
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):
|
|
|
|
-5.2218 6.6478 6.6478 6.8276
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0584 -0.9887 3.5818 3.6230
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0584 -0.9887 3.5818 3.6230
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0584 -0.9887 3.5818 3.6230
|
|
|
|
highest occupied level (ev): 6.8276
|
|
|
|
! total energy = -15.54460304 Ry
|
|
Harris-Foulkes estimate = -15.54460305 Ry
|
|
estimated scf accuracy < 3.7E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00767178 0.00767154 0.00767170
|
|
atom 2 type 1 force = -0.00767178 -0.00767154 -0.00767170
|
|
|
|
Total force = 0.018792 Total SCF correction = 0.000001
|
|
|
|
Entering Dynamics: iteration = 21
|
|
time = 0.0203 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126261707 -0.126261677 -0.126261697
|
|
Si 0.126261707 0.126261677 0.126261697
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00064997 Ry
|
|
temperature = 68.41456344 K
|
|
Ekin + Etot (const) = -15.54395307 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 2.2 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 = 1.8
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.25E-12, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 2.2 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-5.2220 6.6383 6.6383 6.8470
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0641 -0.9835 3.5784 3.6265
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0641 -0.9835 3.5784 3.6265
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0641 -0.9835 3.5784 3.6265
|
|
|
|
highest occupied level (ev): 6.8470
|
|
|
|
! total energy = -15.54451469 Ry
|
|
Harris-Foulkes estimate = -15.54451469 Ry
|
|
estimated scf accuracy < 1.8E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00887277 0.00887255 0.00887270
|
|
atom 2 type 1 force = -0.00887277 -0.00887255 -0.00887270
|
|
|
|
Total force = 0.021734 Total SCF correction = 0.000002
|
|
|
|
Entering Dynamics: iteration = 22
|
|
time = 0.0213 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126422941 -0.126422913 -0.126422932
|
|
Si 0.126422941 0.126422913 0.126422932
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00056185 Ry
|
|
temperature = 59.13978856 K
|
|
Ekin + Etot (const) = -15.54395284 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 = 1.8
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.13E-10, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 2.4 secs
|
|
|
|
total energy = -15.54442188 Ry
|
|
Harris-Foulkes estimate = -15.54442190 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.99E-10, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 2.4 secs
|
|
|
|
total energy = -15.54442189 Ry
|
|
Harris-Foulkes estimate = -15.54442190 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.52E-10, avg # of iterations = 2.2
|
|
|
|
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):
|
|
|
|
-5.2222 6.6295 6.6295 6.8649
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0693 -0.9788 3.5754 3.6298
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0693 -0.9788 3.5754 3.6298
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0693 -0.9788 3.5754 3.6298
|
|
|
|
highest occupied level (ev): 6.8649
|
|
|
|
! total energy = -15.54442189 Ry
|
|
Harris-Foulkes estimate = -15.54442189 Ry
|
|
estimated scf accuracy < 9.2E-13 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00997209 0.00997189 0.00997203
|
|
atom 2 type 1 force = -0.00997209 -0.00997189 -0.00997203
|
|
|
|
Total force = 0.024426 Total SCF correction = 0.000000
|
|
|
|
Entering Dynamics: iteration = 23
|
|
time = 0.0223 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126568868 -0.126568842 -0.126568859
|
|
Si 0.126568868 0.126568842 0.126568859
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00046930 Ry
|
|
temperature = 49.39809628 K
|
|
Ekin + Etot (const) = -15.54395259 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 2.5 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 = 1.8
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.64E-12, avg # of iterations = 3.2
|
|
|
|
total cpu time spent up to now is 2.5 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-5.2225 6.6216 6.6216 6.8811
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0740 -0.9746 3.5726 3.6328
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0740 -0.9746 3.5726 3.6328
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0740 -0.9746 3.5726 3.6328
|
|
|
|
highest occupied level (ev): 6.8811
|
|
|
|
! total energy = -15.54432860 Ry
|
|
Harris-Foulkes estimate = -15.54432860 Ry
|
|
estimated scf accuracy < 2.2E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01096048 0.01096029 0.01096041
|
|
atom 2 type 1 force = -0.01096048 -0.01096029 -0.01096041
|
|
|
|
Total force = 0.026847 Total SCF correction = 0.000002
|
|
|
|
Entering Dynamics: iteration = 24
|
|
time = 0.0232 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126697971 -0.126697949 -0.126697964
|
|
Si 0.126697971 0.126697949 0.126697964
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00037626 Ry
|
|
temperature = 39.60425749 K
|
|
Ekin + Etot (const) = -15.54395234 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 = 1.8
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.56E-11, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 2.7 secs
|
|
|
|
total energy = -15.54423873 Ry
|
|
Harris-Foulkes estimate = -15.54423874 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 = 2.2
|
|
|
|
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):
|
|
|
|
-5.2227 6.6146 6.6146 6.8954
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0782 -0.9709 3.5701 3.6354
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0782 -0.9709 3.5701 3.6354
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0782 -0.9709 3.5701 3.6354
|
|
|
|
highest occupied level (ev): 6.8954
|
|
|
|
! total energy = -15.54423874 Ry
|
|
Harris-Foulkes estimate = -15.54423874 Ry
|
|
estimated scf accuracy < 5.0E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01182970 0.01182953 0.01182964
|
|
atom 2 type 1 force = -0.01182970 -0.01182953 -0.01182964
|
|
|
|
Total force = 0.028977 Total SCF correction = 0.000001
|
|
|
|
Entering Dynamics: iteration = 25
|
|
time = 0.0242 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126808917 -0.126808897 -0.126808910
|
|
Si 0.126808917 0.126808897 0.126808910
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00028663 Ry
|
|
temperature = 30.17043001 K
|
|
Ekin + Etot (const) = -15.54395210 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 = 3.21E-11, avg # of iterations = 3.2
|
|
|
|
total cpu time spent up to now is 2.9 secs
|
|
|
|
total energy = -15.54415605 Ry
|
|
Harris-Foulkes estimate = -15.54415606 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.81E-10, avg # of iterations = 2.2
|
|
|
|
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):
|
|
|
|
-5.2229 6.6086 6.6086 6.9078
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0818 -0.9677 3.5679 3.6378
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0818 -0.9677 3.5679 3.6378
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0818 -0.9677 3.5679 3.6378
|
|
|
|
highest occupied level (ev): 6.9078
|
|
|
|
! total energy = -15.54415605 Ry
|
|
Harris-Foulkes estimate = -15.54415606 Ry
|
|
estimated scf accuracy < 5.6E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01257274 0.01257259 0.01257269
|
|
atom 2 type 1 force = -0.01257274 -0.01257259 -0.01257269
|
|
|
|
Total force = 0.030797 Total SCF correction = 0.000001
|
|
|
|
Entering Dynamics: iteration = 26
|
|
time = 0.0252 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126900564 -0.126900547 -0.126900558
|
|
Si 0.126900564 0.126900547 0.126900558
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00020416 Ry
|
|
temperature = 21.48976570 K
|
|
Ekin + Etot (const) = -15.54395189 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 = 1.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.31E-11, avg # of iterations = 3.2
|
|
|
|
total cpu time spent up to now is 3.0 secs
|
|
|
|
total energy = -15.54408396 Ry
|
|
Harris-Foulkes estimate = -15.54408397 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.30E-10, avg # of iterations = 2.2
|
|
|
|
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):
|
|
|
|
-5.2230 6.6037 6.6037 6.9180
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0847 -0.9652 3.5662 3.6397
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0847 -0.9652 3.5662 3.6397
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0847 -0.9652 3.5662 3.6397
|
|
|
|
highest occupied level (ev): 6.9180
|
|
|
|
! total energy = -15.54408396 Ry
|
|
Harris-Foulkes estimate = -15.54408396 Ry
|
|
estimated scf accuracy < 4.0E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01318384 0.01318371 0.01318379
|
|
atom 2 type 1 force = -0.01318384 -0.01318371 -0.01318379
|
|
|
|
Total force = 0.032294 Total SCF correction = 0.000001
|
|
|
|
Entering Dynamics: iteration = 27
|
|
time = 0.0261 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126971975 -0.126971962 -0.126971970
|
|
Si 0.126971975 0.126971962 0.126971970
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00013226 Ry
|
|
temperature = 13.92102343 K
|
|
Ekin + Etot (const) = -15.54395170 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 = 1.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.12E-11, avg # of iterations = 3.2
|
|
|
|
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):
|
|
|
|
-5.2232 6.5998 6.5998 6.9259
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0870 -0.9632 3.5648 3.6412
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0870 -0.9632 3.5648 3.6412
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0870 -0.9632 3.5648 3.6412
|
|
|
|
highest occupied level (ev): 6.9259
|
|
|
|
! total energy = -15.54402542 Ry
|
|
Harris-Foulkes estimate = -15.54402542 Ry
|
|
estimated scf accuracy < 5.1E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01365832 0.01365822 0.01365828
|
|
atom 2 type 1 force = -0.01365832 -0.01365822 -0.01365828
|
|
|
|
Total force = 0.033456 Total SCF correction = 0.000001
|
|
|
|
Entering Dynamics: iteration = 28
|
|
time = 0.0271 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.127022421 -0.127022411 -0.127022417
|
|
Si 0.127022421 0.127022411 0.127022417
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00007386 Ry
|
|
temperature = 7.77485955 K
|
|
Ekin + Etot (const) = -15.54395155 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 3.4 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 = 1.89E-10, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 3.4 secs
|
|
|
|
total energy = -15.54398280 Ry
|
|
Harris-Foulkes estimate = -15.54398284 Ry
|
|
estimated scf accuracy < 0.00000005 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.97E-10, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 3.4 secs
|
|
|
|
total energy = -15.54398282 Ry
|
|
Harris-Foulkes estimate = -15.54398283 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.27E-10, avg # of iterations = 2.2
|
|
|
|
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):
|
|
|
|
-5.2233 6.5971 6.5971 6.9316
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0887 -0.9618 3.5638 3.6423
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0887 -0.9618 3.5638 3.6423
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0887 -0.9618 3.5638 3.6423
|
|
|
|
highest occupied level (ev): 6.9316
|
|
|
|
! total energy = -15.54398282 Ry
|
|
Harris-Foulkes estimate = -15.54398282 Ry
|
|
estimated scf accuracy < 9.9E-13 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01399262 0.01399255 0.01399259
|
|
atom 2 type 1 force = -0.01399262 -0.01399255 -0.01399259
|
|
|
|
Total force = 0.034275 Total SCF correction = 0.000000
|
|
|
|
Entering Dynamics: iteration = 29
|
|
time = 0.0281 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.127051389 -0.127051383 -0.127051386
|
|
Si 0.127051389 0.127051383 0.127051386
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00003137 Ry
|
|
temperature = 3.30218443 K
|
|
Ekin + Etot (const) = -15.54395145 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 3.6 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 = 6.73E-12, avg # of iterations = 3.2
|
|
|
|
total cpu time spent up to now is 3.6 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-5.2233 6.5955 6.5955 6.9348
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0896 -0.9610 3.5632 3.6429
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0896 -0.9610 3.5632 3.6429
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0896 -0.9610 3.5632 3.6429
|
|
|
|
highest occupied level (ev): 6.9348
|
|
|
|
! total energy = -15.54395789 Ry
|
|
Harris-Foulkes estimate = -15.54395789 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 = 0.01418419 0.01418415 0.01418417
|
|
atom 2 type 1 force = -0.01418419 -0.01418415 -0.01418417
|
|
|
|
Total force = 0.034744 Total SCF correction = 0.000001
|
|
|
|
Entering Dynamics: iteration = 30
|
|
time = 0.0290 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.127058585 -0.127058583 -0.127058583
|
|
Si 0.127058585 0.127058583 0.127058583
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00000651 Ry
|
|
temperature = 0.68486982 K
|
|
Ekin + Etot (const) = -15.54395138 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 = 1.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.51E-11, avg # of iterations = 2.5
|
|
|
|
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):
|
|
|
|
-5.2233 6.5952 6.5952 6.9356
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0898 -0.9608 3.5631 3.6431
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0898 -0.9608 3.5631 3.6431
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0898 -0.9608 3.5631 3.6431
|
|
|
|
highest occupied level (ev): 6.9356
|
|
|
|
! total energy = -15.54395164 Ry
|
|
Harris-Foulkes estimate = -15.54395165 Ry
|
|
estimated scf accuracy < 6.9E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01423174 0.01423173 0.01423173
|
|
atom 2 type 1 force = -0.01423174 -0.01423173 -0.01423173
|
|
|
|
Total force = 0.034860 Total SCF correction = 0.000001
|
|
|
|
Entering Dynamics: iteration = 31
|
|
time = 0.0300 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.127043936 -0.127043938 -0.127043936
|
|
Si 0.127043936 0.127043938 0.127043936
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00000028 Ry
|
|
temperature = 0.02905439 K
|
|
Ekin + Etot (const) = -15.54395137 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 = 1.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.24E-10, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 3.9 secs
|
|
|
|
total energy = -15.54396432 Ry
|
|
Harris-Foulkes estimate = -15.54396435 Ry
|
|
estimated scf accuracy < 0.00000006 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.37E-10, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 3.9 secs
|
|
|
|
total energy = -15.54396433 Ry
|
|
Harris-Foulkes estimate = -15.54396434 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.59E-10, avg # of iterations = 2.2
|
|
|
|
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):
|
|
|
|
-5.2233 6.5959 6.5959 6.9340
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0894 -0.9612 3.5634 3.6428
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0894 -0.9612 3.5634 3.6428
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0894 -0.9612 3.5634 3.6428
|
|
|
|
highest occupied level (ev): 6.9340
|
|
|
|
! total energy = -15.54396433 Ry
|
|
Harris-Foulkes estimate = -15.54396433 Ry
|
|
estimated scf accuracy < 4.2E-12 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01413492 0.01413493 0.01413492
|
|
atom 2 type 1 force = -0.01413492 -0.01413493 -0.01413492
|
|
|
|
Total force = 0.034623 Total SCF correction = 0.000000
|
|
|
|
Entering Dynamics: iteration = 32
|
|
time = 0.0310 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.127007591 -0.127007596 -0.127007592
|
|
Si 0.127007591 0.127007596 0.127007592
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00001293 Ry
|
|
temperature = 1.36129576 K
|
|
Ekin + Etot (const) = -15.54395140 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 = 1.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.47E-10, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 4.1 secs
|
|
|
|
total energy = -15.54399542 Ry
|
|
Harris-Foulkes estimate = -15.54399547 Ry
|
|
estimated scf accuracy < 0.00000007 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.31E-10, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 4.1 secs
|
|
|
|
total energy = -15.54399544 Ry
|
|
Harris-Foulkes estimate = -15.54399545 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.02E-10, avg # of iterations = 2.2
|
|
|
|
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):
|
|
|
|
-5.2232 6.5979 6.5979 6.9299
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0882 -0.9622 3.5641 3.6420
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0882 -0.9622 3.5641 3.6420
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0882 -0.9622 3.5641 3.6420
|
|
|
|
highest occupied level (ev): 6.9299
|
|
|
|
! total energy = -15.54399544 Ry
|
|
Harris-Foulkes estimate = -15.54399544 Ry
|
|
estimated scf accuracy < 1.3E-12 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01389435 0.01389439 0.01389436
|
|
atom 2 type 1 force = -0.01389435 -0.01389439 -0.01389436
|
|
|
|
Total force = 0.034034 Total SCF correction = 0.000000
|
|
|
|
Entering Dynamics: iteration = 33
|
|
time = 0.0319 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126949919 -0.126949928 -0.126949921
|
|
Si 0.126949919 0.126949928 0.126949921
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00004396 Ry
|
|
temperature = 4.62761490 K
|
|
Ekin + Etot (const) = -15.54395148 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 4.3 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 = 6.88E-15, avg # of iterations = 4.8
|
|
|
|
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):
|
|
|
|
-5.2231 6.6010 6.6010 6.9235
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0863 -0.9638 3.5652 3.6408
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0863 -0.9638 3.5652 3.6408
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0863 -0.9638 3.5652 3.6408
|
|
|
|
highest occupied level (ev): 6.9235
|
|
|
|
! total energy = -15.54404371 Ry
|
|
Harris-Foulkes estimate = -15.54404371 Ry
|
|
estimated scf accuracy < 4.9E-12 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01351191 0.01351198 0.01351192
|
|
atom 2 type 1 force = -0.01351191 -0.01351198 -0.01351192
|
|
|
|
Total force = 0.033097 Total SCF correction = 0.000000
|
|
|
|
Entering Dynamics: iteration = 34
|
|
time = 0.0329 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126871507 -0.126871519 -0.126871510
|
|
Si 0.126871507 0.126871519 0.126871510
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00009211 Ry
|
|
temperature = 9.69545255 K
|
|
Ekin + Etot (const) = -15.54395160 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 4.5 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 = 1.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.22E-14, avg # of iterations = 4.2
|
|
|
|
total cpu time spent up to now is 4.5 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-5.2230 6.6053 6.6053 6.9148
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0838 -0.9660 3.5667 3.6391
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0838 -0.9660 3.5667 3.6391
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0838 -0.9660 3.5667 3.6391
|
|
|
|
highest occupied level (ev): 6.9148
|
|
|
|
! total energy = -15.54410718 Ry
|
|
Harris-Foulkes estimate = -15.54410718 Ry
|
|
estimated scf accuracy < 4.7E-11 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01299034 0.01299044 0.01299036
|
|
atom 2 type 1 force = -0.01299034 -0.01299044 -0.01299036
|
|
|
|
Total force = 0.031820 Total SCF correction = 0.000000
|
|
|
|
Entering Dynamics: iteration = 35
|
|
time = 0.0339 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126773155 -0.126773171 -0.126773159
|
|
Si 0.126773155 0.126773171 0.126773159
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00015541 Ry
|
|
temperature = 16.35850861 K
|
|
Ekin + Etot (const) = -15.54395177 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 4.7 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 = 1.07E-12, avg # of iterations = 3.2
|
|
|
|
total cpu time spent up to now is 4.7 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-5.2228 6.6106 6.6106 6.9038
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0806 -0.9687 3.5686 3.6370
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0806 -0.9687 3.5686 3.6370
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0806 -0.9687 3.5686 3.6370
|
|
|
|
highest occupied level (ev): 6.9038
|
|
|
|
! total energy = -15.54418324 Ry
|
|
Harris-Foulkes estimate = -15.54418324 Ry
|
|
estimated scf accuracy < 5.6E-10 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01233361 0.01233373 0.01233364
|
|
atom 2 type 1 force = -0.01233361 -0.01233373 -0.01233364
|
|
|
|
Total force = 0.030211 Total SCF correction = 0.000000
|
|
|
|
Entering Dynamics: iteration = 36
|
|
time = 0.0348 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126655872 -0.126655892 -0.126655877
|
|
Si 0.126655872 0.126655892 0.126655877
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00023128 Ry
|
|
temperature = 24.34430636 K
|
|
Ekin + Etot (const) = -15.54395196 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 4.9 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 = 1.27E-11, avg # of iterations = 3.2
|
|
|
|
total cpu time spent up to now is 4.9 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-5.2226 6.6169 6.6169 6.8908
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0768 -0.9721 3.5709 3.6346
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0768 -0.9721 3.5709 3.6346
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0768 -0.9721 3.5709 3.6346
|
|
|
|
highest occupied level (ev): 6.8908
|
|
|
|
! total energy = -15.54426878 Ry
|
|
Harris-Foulkes estimate = -15.54426878 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 = 0.01154679 0.01154693 0.01154682
|
|
atom 2 type 1 force = -0.01154679 -0.01154693 -0.01154682
|
|
|
|
Total force = 0.028284 Total SCF correction = 0.000001
|
|
|
|
Entering Dynamics: iteration = 37
|
|
time = 0.0358 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126520866 -0.126520888 -0.126520872
|
|
Si 0.126520866 0.126520888 0.126520872
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00031660 Ry
|
|
temperature = 33.32435290 K
|
|
Ekin + Etot (const) = -15.54395218 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 5.1 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 = 1.8
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.62E-10, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 5.2 secs
|
|
|
|
total energy = -15.54436022 Ry
|
|
Harris-Foulkes estimate = -15.54436027 Ry
|
|
estimated scf accuracy < 0.00000006 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.09E-10, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 5.2 secs
|
|
|
|
total energy = -15.54436024 Ry
|
|
Harris-Foulkes estimate = -15.54436025 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.96E-10, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 5.2 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-5.2224 6.6242 6.6242 6.8758
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0725 -0.9759 3.5735 3.6318
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0725 -0.9759 3.5735 3.6318
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0725 -0.9759 3.5735 3.6318
|
|
|
|
highest occupied level (ev): 6.8758
|
|
|
|
! total energy = -15.54436025 Ry
|
|
Harris-Foulkes estimate = -15.54436025 Ry
|
|
estimated scf accuracy < 8.2E-13 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01063600 0.01063616 0.01063604
|
|
atom 2 type 1 force = -0.01063600 -0.01063616 -0.01063604
|
|
|
|
Total force = 0.026053 Total SCF correction = 0.000000
|
|
|
|
Entering Dynamics: iteration = 38
|
|
time = 0.0368 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126369533 -0.126369559 -0.126369540
|
|
Si 0.126369533 0.126369559 0.126369540
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00040782 Ry
|
|
temperature = 42.92650423 K
|
|
Ekin + Etot (const) = -15.54395242 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 5.4 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 = 1.8
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.57E-11, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 5.4 secs
|
|
|
|
total energy = -15.54445381 Ry
|
|
Harris-Foulkes estimate = -15.54445382 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.64E-10, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 5.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-5.2222 6.6324 6.6324 6.8589
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0676 -0.9803 3.5764 3.6287
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0676 -0.9803 3.5764 3.6287
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0676 -0.9803 3.5764 3.6287
|
|
|
|
highest occupied level (ev): 6.8589
|
|
|
|
! total energy = -15.54445381 Ry
|
|
Harris-Foulkes estimate = -15.54445382 Ry
|
|
estimated scf accuracy < 5.0E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00960875 0.00960894 0.00960880
|
|
atom 2 type 1 force = -0.00960875 -0.00960894 -0.00960880
|
|
|
|
Total force = 0.023537 Total SCF correction = 0.000000
|
|
|
|
Entering Dynamics: iteration = 39
|
|
time = 0.0377 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126203452 -0.126203480 -0.126203460
|
|
Si 0.126203452 0.126203480 0.126203460
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00050114 Ry
|
|
temperature = 52.74931494 K
|
|
Ekin + Etot (const) = -15.54395267 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 5.6 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 = 1.8
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.36E-10, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 5.6 secs
|
|
|
|
total energy = -15.54454553 Ry
|
|
Harris-Foulkes estimate = -15.54454555 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.72E-10, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 5.6 secs
|
|
|
|
total energy = -15.54454554 Ry
|
|
Harris-Foulkes estimate = -15.54454554 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.79E-10, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 5.6 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-5.2219 6.6415 6.6415 6.8405
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0622 -0.9852 3.5795 3.6253
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0622 -0.9852 3.5795 3.6253
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0622 -0.9852 3.5795 3.6253
|
|
|
|
highest occupied level (ev): 6.8405
|
|
|
|
! total energy = -15.54454554 Ry
|
|
Harris-Foulkes estimate = -15.54454554 Ry
|
|
estimated scf accuracy < 1.1E-12 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00847360 0.00847381 0.00847366
|
|
atom 2 type 1 force = -0.00847360 -0.00847381 -0.00847366
|
|
|
|
Total force = 0.020756 Total SCF correction = 0.000000
|
|
|
|
Entering Dynamics: iteration = 40
|
|
time = 0.0387 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126024365 -0.126024394 -0.126024373
|
|
Si 0.126024365 0.126024394 0.126024373
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00059262 Ry
|
|
temperature = 62.37786367 K
|
|
Ekin + Etot (const) = -15.54395292 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 5.8 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 = 1.8
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.69E-11, avg # of iterations = 1.8
|
|
|
|
total cpu time spent up to now is 5.8 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-5.2217 6.6512 6.6512 6.8206
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0564 -0.9906 3.5829 3.6217
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0564 -0.9906 3.5829 3.6217
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0564 -0.9906 3.5829 3.6217
|
|
|
|
highest occupied level (ev): 6.8206
|
|
|
|
! total energy = -15.54463149 Ry
|
|
Harris-Foulkes estimate = -15.54463149 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 = 0.00724028 0.00724050 0.00724034
|
|
atom 2 type 1 force = -0.00724028 -0.00724050 -0.00724034
|
|
|
|
Total force = 0.017735 Total SCF correction = 0.000001
|
|
|
|
Entering Dynamics: iteration = 41
|
|
time = 0.0397 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.125834164 -0.125834195 -0.125834173
|
|
Si 0.125834164 0.125834195 0.125834173
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00067834 Ry
|
|
temperature = 71.40037931 K
|
|
Ekin + Etot (const) = -15.54395315 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 6.1 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 = 1.8
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.20E-10, avg # of iterations = 1.8
|
|
|
|
total cpu time spent up to now is 6.1 secs
|
|
|
|
total energy = -15.54470793 Ry
|
|
Harris-Foulkes estimate = -15.54470797 Ry
|
|
estimated scf accuracy < 0.00000006 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.95E-10, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 6.1 secs
|
|
|
|
total energy = -15.54470794 Ry
|
|
Harris-Foulkes estimate = -15.54470795 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.34E-10, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 6.1 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-5.2215 6.6616 6.6616 6.7996
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0502 -0.9964 3.5865 3.6179
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0502 -0.9964 3.5865 3.6179
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0502 -0.9964 3.5865 3.6179
|
|
|
|
highest occupied level (ev): 6.7996
|
|
|
|
! total energy = -15.54470795 Ry
|
|
Harris-Foulkes estimate = -15.54470795 Ry
|
|
estimated scf accuracy < 4.8E-12 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00592003 0.00592026 0.00592010
|
|
atom 2 type 1 force = -0.00592003 -0.00592026 -0.00592010
|
|
|
|
Total force = 0.014501 Total SCF correction = 0.000000
|
|
|
|
Entering Dynamics: iteration = 42
|
|
time = 0.0406 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.125634876 -0.125634909 -0.125634885
|
|
Si 0.125634876 0.125634909 0.125634885
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00075458 Ry
|
|
temperature = 79.42547693 K
|
|
Ekin + Etot (const) = -15.54395337 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 6.3 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 = 1.01E-10, avg # of iterations = 1.8
|
|
|
|
total cpu time spent up to now is 6.3 secs
|
|
|
|
total energy = -15.54477153 Ry
|
|
Harris-Foulkes estimate = -15.54477154 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.92E-10, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 6.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-5.2214 6.6725 6.6725 6.7775
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0437 -1.0025 3.5903 3.6141
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0437 -1.0025 3.5903 3.6141
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0437 -1.0025 3.5903 3.6141
|
|
|
|
highest occupied level (ev): 6.7775
|
|
|
|
! total energy = -15.54477153 Ry
|
|
Harris-Foulkes estimate = -15.54477153 Ry
|
|
estimated scf accuracy < 5.1E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00452498 0.00452522 0.00452505
|
|
atom 2 type 1 force = -0.00452498 -0.00452522 -0.00452505
|
|
|
|
Total force = 0.011084 Total SCF correction = 0.000001
|
|
|
|
Entering Dynamics: iteration = 43
|
|
time = 0.0416 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.125428642 -0.125428676 -0.125428652
|
|
Si 0.125428642 0.125428676 0.125428652
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00081798 Ry
|
|
temperature = 86.09897645 K
|
|
Ekin + Etot (const) = -15.54395355 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 6.5 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 = 2.53E-10, avg # of iterations = 1.8
|
|
|
|
total cpu time spent up to now is 6.6 secs
|
|
|
|
total energy = -15.54481936 Ry
|
|
Harris-Foulkes estimate = -15.54481938 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.07E-10, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 6.6 secs
|
|
|
|
total energy = -15.54481937 Ry
|
|
Harris-Foulkes estimate = -15.54481938 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.34E-10, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 6.6 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-5.2213 6.6838 6.6838 6.7547
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0369 -1.0090 3.5941 3.6101
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0369 -1.0090 3.5941 3.6101
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0369 -1.0090 3.5941 3.6101
|
|
|
|
highest occupied level (ev): 6.7547
|
|
|
|
! total energy = -15.54481937 Ry
|
|
Harris-Foulkes estimate = -15.54481937 Ry
|
|
estimated scf accuracy < 4.5E-12 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00306860 0.00306885 0.00306867
|
|
atom 2 type 1 force = -0.00306860 -0.00306885 -0.00306867
|
|
|
|
Total force = 0.007517 Total SCF correction = 0.000000
|
|
|
|
Entering Dynamics: iteration = 44
|
|
time = 0.0426 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.125217699 -0.125217733 -0.125217709
|
|
Si 0.125217699 0.125217733 0.125217709
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00086568 Ry
|
|
temperature = 91.11966340 K
|
|
Ekin + Etot (const) = -15.54395370 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 6.8 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 = 6.36E-11, avg # of iterations = 1.8
|
|
|
|
total cpu time spent up to now is 6.8 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-5.2212 6.6954 6.6954 6.7314
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0300 -1.0158 3.5981 3.6061
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0300 -1.0158 3.5981 3.6061
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0300 -1.0158 3.5981 3.6061
|
|
|
|
highest occupied level (ev): 6.7314
|
|
|
|
! total energy = -15.54484924 Ry
|
|
Harris-Foulkes estimate = -15.54484925 Ry
|
|
estimated scf accuracy < 9.0E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00156542 0.00156568 0.00156550
|
|
atom 2 type 1 force = -0.00156542 -0.00156568 -0.00156550
|
|
|
|
Total force = 0.003835 Total SCF correction = 0.000002
|
|
|
|
Entering Dynamics: iteration = 45
|
|
time = 0.0435 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.125004352 -0.125004387 -0.125004363
|
|
Si 0.125004352 0.125004387 0.125004363
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00089545 Ry
|
|
temperature = 94.25352744 K
|
|
Ekin + Etot (const) = -15.54395379 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 7.0 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 = 4.48E-10, avg # of iterations = 1.8
|
|
|
|
total cpu time spent up to now is 7.1 secs
|
|
|
|
total energy = -15.54485965 Ry
|
|
Harris-Foulkes estimate = -15.54485968 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 = 2.2
|
|
|
|
total cpu time spent up to now is 7.1 secs
|
|
|
|
total energy = -15.54485966 Ry
|
|
Harris-Foulkes estimate = -15.54485967 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.44E-10, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 7.1 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-5.2212 6.7072 6.7072 6.7079
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0230 -1.0227 3.6020 3.6022
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0230 -1.0227 3.6020 3.6022
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0230 -1.0227 3.6020 3.6022
|
|
|
|
highest occupied level (ev): 6.7079
|
|
|
|
! total energy = -15.54485966 Ry
|
|
Harris-Foulkes estimate = -15.54485966 Ry
|
|
estimated scf accuracy < 3.3E-12 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00003137 0.00003163 0.00003145
|
|
atom 2 type 1 force = -0.00003137 -0.00003163 -0.00003145
|
|
|
|
Total force = 0.000077 Total SCF correction = 0.000000
|
|
|
|
Entering Dynamics: iteration = 46
|
|
time = 0.0445 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.124790957 -0.124790993 -0.124790968
|
|
Si 0.124790957 0.124790993 0.124790968
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00090583 Ry
|
|
temperature = 95.34577112 K
|
|
Ekin + Etot (const) = -15.54395384 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: 3.9 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 = 1.24E-10, avg # of iterations = 1.8
|
|
|
|
total cpu time spent up to now is 7.3 secs
|
|
|
|
total energy = -15.54484999 Ry
|
|
Harris-Foulkes estimate = -15.54485000 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.74E-10, avg # of iterations = 2.2
|
|
|
|
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):
|
|
|
|
-5.2212 6.6844 6.7189 6.7189
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0298 -1.0160 3.5983 3.6059
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0298 -1.0160 3.5983 3.6059
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0298 -1.0160 3.5983 3.6059
|
|
|
|
highest occupied level (ev): 6.7189
|
|
|
|
! total energy = -15.54485000 Ry
|
|
Harris-Foulkes estimate = -15.54485000 Ry
|
|
estimated scf accuracy < 4.7E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00151726 -0.00151700 -0.00151718
|
|
atom 2 type 1 force = 0.00151726 0.00151700 0.00151718
|
|
|
|
Total force = 0.003716 Total SCF correction = 0.000001
|
|
|
|
Entering Dynamics: iteration = 47
|
|
time = 0.0455 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.124579892 -0.124579926 -0.124579902
|
|
Si 0.124579892 0.124579926 0.124579902
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00089617 Ry
|
|
temperature = 94.32948326 K
|
|
Ekin + Etot (const) = -15.54395382 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 7.6 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 = 2.24E-10, avg # of iterations = 1.8
|
|
|
|
total cpu time spent up to now is 7.6 secs
|
|
|
|
total energy = -15.54482048 Ry
|
|
Harris-Foulkes estimate = -15.54482050 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.66E-10, avg # of iterations = 2.2
|
|
|
|
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):
|
|
|
|
-5.2213 6.6612 6.7306 6.7306
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0369 -1.0090 3.5945 3.6097
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0369 -1.0090 3.5945 3.6097
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0369 -1.0090 3.5945 3.6097
|
|
|
|
highest occupied level (ev): 6.7306
|
|
|
|
! total energy = -15.54482049 Ry
|
|
Harris-Foulkes estimate = -15.54482049 Ry
|
|
estimated scf accuracy < 9.6E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00306295 -0.00306270 -0.00306287
|
|
atom 2 type 1 force = 0.00306295 0.00306270 0.00306287
|
|
|
|
Total force = 0.007502 Total SCF correction = 0.000001
|
|
|
|
Entering Dynamics: iteration = 48
|
|
time = 0.0464 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.124373527 -0.124373561 -0.124373538
|
|
Si 0.124373527 0.124373561 0.124373538
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00086673 Ry
|
|
temperature = 91.23074475 K
|
|
Ekin + Etot (const) = -15.54395375 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 = 2.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.91E-10, avg # of iterations = 1.8
|
|
|
|
total cpu time spent up to now is 7.8 secs
|
|
|
|
total energy = -15.54477228 Ry
|
|
Harris-Foulkes estimate = -15.54477230 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 = 2.2
|
|
|
|
total cpu time spent up to now is 7.9 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-5.2214 6.6385 6.7420 6.7420
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0440 -1.0022 3.5909 3.6135
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0440 -1.0022 3.5909 3.6135
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0440 -1.0022 3.5909 3.6135
|
|
|
|
highest occupied level (ev): 6.7420
|
|
|
|
! total energy = -15.54477228 Ry
|
|
Harris-Foulkes estimate = -15.54477229 Ry
|
|
estimated scf accuracy < 8.2E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00458782 -0.00458758 -0.00458775
|
|
atom 2 type 1 force = 0.00458782 0.00458758 0.00458775
|
|
|
|
Total force = 0.011238 Total SCF correction = 0.000000
|
|
|
|
Entering Dynamics: iteration = 49
|
|
time = 0.0474 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.124174205 -0.124174238 -0.124174215
|
|
Si 0.124174205 0.124174238 0.124174215
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00081865 Ry
|
|
temperature = 86.16993223 K
|
|
Ekin + Etot (const) = -15.54395363 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 8.1 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 = 7.97E-11, avg # of iterations = 1.8
|
|
|
|
total cpu time spent up to now is 8.1 secs
|
|
|
|
total energy = -15.54470740 Ry
|
|
Harris-Foulkes estimate = -15.54470741 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.38E-10, avg # of iterations = 2.2
|
|
|
|
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):
|
|
|
|
-5.2216 6.6166 6.7531 6.7531
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0509 -0.9956 3.5874 3.6171
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0509 -0.9956 3.5874 3.6171
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0509 -0.9956 3.5874 3.6171
|
|
|
|
highest occupied level (ev): 6.7531
|
|
|
|
! total energy = -15.54470740 Ry
|
|
Harris-Foulkes estimate = -15.54470740 Ry
|
|
estimated scf accuracy < 3.6E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00607351 -0.00607327 -0.00607343
|
|
atom 2 type 1 force = 0.00607351 0.00607327 0.00607343
|
|
|
|
Total force = 0.014877 Total SCF correction = 0.000001
|
|
|
|
Entering Dynamics: iteration = 50
|
|
time = 0.0484 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123984205 -0.123984236 -0.123984215
|
|
Si 0.123984205 0.123984236 0.123984215
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00075394 Ry
|
|
temperature = 79.35846264 K
|
|
Ekin + Etot (const) = -15.54395346 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 8.4 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 = 1.8
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.16E-12, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 8.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-5.2217 6.5958 6.7637 6.7637
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0576 -0.9893 3.5842 3.6204
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0576 -0.9893 3.5842 3.6204
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0576 -0.9893 3.5842 3.6204
|
|
|
|
highest occupied level (ev): 6.7637
|
|
|
|
! total energy = -15.54462864 Ry
|
|
Harris-Foulkes estimate = -15.54462864 Ry
|
|
estimated scf accuracy < 1.6E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00750146 -0.00750124 -0.00750139
|
|
atom 2 type 1 force = 0.00750146 0.00750124 0.00750139
|
|
|
|
Total force = 0.018375 Total SCF correction = 0.000003
|
|
|
|
Entering Dynamics: iteration = 51
|
|
time = 0.0493 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123805720 -0.123805749 -0.123805729
|
|
Si 0.123805720 0.123805749 0.123805729
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00067540 Ry
|
|
temperature = 71.09127729 K
|
|
Ekin + Etot (const) = -15.54395324 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 8.7 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 = 1.8
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.68E-10, avg # of iterations = 1.8
|
|
|
|
total cpu time spent up to now is 8.7 secs
|
|
|
|
total energy = -15.54453949 Ry
|
|
Harris-Foulkes estimate = -15.54453951 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.53E-10, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 8.7 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-5.2220 6.5762 6.7736 6.7736
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0640 -0.9834 3.5812 3.6236
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0640 -0.9834 3.5812 3.6236
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0640 -0.9834 3.5812 3.6236
|
|
|
|
highest occupied level (ev): 6.7736
|
|
|
|
! total energy = -15.54453950 Ry
|
|
Harris-Foulkes estimate = -15.54453951 Ry
|
|
estimated scf accuracy < 9.5E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00885371 -0.00885351 -0.00885365
|
|
atom 2 type 1 force = 0.00885371 0.00885351 0.00885365
|
|
|
|
Total force = 0.021687 Total SCF correction = 0.000001
|
|
|
|
Entering Dynamics: iteration = 52
|
|
time = 0.0503 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123640825 -0.123640851 -0.123640833
|
|
Si 0.123640825 0.123640851 0.123640833
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00058651 Ry
|
|
temperature = 61.73473124 K
|
|
Ekin + Etot (const) = -15.54395299 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 9.0 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 = 1.8
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.15E-10, avg # of iterations = 1.8
|
|
|
|
total cpu time spent up to now is 9.0 secs
|
|
|
|
total energy = -15.54444399 Ry
|
|
Harris-Foulkes estimate = -15.54444401 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.57E-10, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 9.0 secs
|
|
|
|
total energy = -15.54444400 Ry
|
|
Harris-Foulkes estimate = -15.54444400 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.55E-10, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 9.0 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-5.2222 6.5582 6.7828 6.7828
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0700 -0.9779 3.5785 3.6265
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0700 -0.9779 3.5785 3.6265
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0700 -0.9779 3.5785 3.6265
|
|
|
|
highest occupied level (ev): 6.7828
|
|
|
|
! total energy = -15.54444400 Ry
|
|
Harris-Foulkes estimate = -15.54444400 Ry
|
|
estimated scf accuracy < 3.1E-12 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01011211 -0.01011192 -0.01011205
|
|
atom 2 type 1 force = 0.01011211 0.01011192 0.01011205
|
|
|
|
Total force = 0.024769 Total SCF correction = 0.000000
|
|
|
|
Entering Dynamics: iteration = 53
|
|
time = 0.0513 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123491451 -0.123491475 -0.123491459
|
|
Si 0.123491451 0.123491475 0.123491459
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00049128 Ry
|
|
temperature = 51.71097957 K
|
|
Ekin + Etot (const) = -15.54395272 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 9.3 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 = 1.8
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.00E-11, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 9.3 secs
|
|
|
|
total energy = -15.54434651 Ry
|
|
Harris-Foulkes estimate = -15.54434651 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.66E-10, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 9.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-5.2224 6.5419 6.7911 6.7911
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0755 -0.9730 3.5761 3.6291
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0755 -0.9730 3.5761 3.6291
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0755 -0.9730 3.5761 3.6291
|
|
|
|
highest occupied level (ev): 6.7911
|
|
|
|
! total energy = -15.54434651 Ry
|
|
Harris-Foulkes estimate = -15.54434651 Ry
|
|
estimated scf accuracy < 4.6E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01125975 -0.01125958 -0.01125969
|
|
atom 2 type 1 force = 0.01125975 0.01125958 0.01125969
|
|
|
|
Total force = 0.027580 Total SCF correction = 0.000000
|
|
|
|
Entering Dynamics: iteration = 54
|
|
time = 0.0522 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123359360 -0.123359381 -0.123359367
|
|
Si 0.123359360 0.123359381 0.123359367
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00039407 Ry
|
|
temperature = 41.47899564 K
|
|
Ekin + Etot (const) = -15.54395244 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 9.5 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 = 1.8
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.03E-10, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 9.6 secs
|
|
|
|
total energy = -15.54425154 Ry
|
|
Harris-Foulkes estimate = -15.54425156 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.44E-10, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 9.6 secs
|
|
|
|
total energy = -15.54425155 Ry
|
|
Harris-Foulkes estimate = -15.54425155 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.31E-10, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 9.6 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-5.2227 6.5275 6.7985 6.7985
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0804 -0.9686 3.5740 3.6314
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0804 -0.9686 3.5740 3.6314
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0804 -0.9686 3.5740 3.6314
|
|
|
|
highest occupied level (ev): 6.7985
|
|
|
|
! total energy = -15.54425155 Ry
|
|
Harris-Foulkes estimate = -15.54425155 Ry
|
|
estimated scf accuracy < 7.7E-13 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01228070 -0.01228055 -0.01228065
|
|
atom 2 type 1 force = 0.01228070 0.01228055 0.01228065
|
|
|
|
Total force = 0.030081 Total SCF correction = 0.000000
|
|
|
|
Entering Dynamics: iteration = 55
|
|
time = 0.0532 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123246119 -0.123246138 -0.123246125
|
|
Si 0.123246119 0.123246138 0.123246125
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00029939 Ry
|
|
temperature = 31.51292366 K
|
|
Ekin + Etot (const) = -15.54395216 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 = 1.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.18E-11, avg # of iterations = 3.2
|
|
|
|
total cpu time spent up to now is 9.9 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-5.2229 6.5151 6.8049 6.8049
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0847 -0.9648 3.5723 3.6334
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0847 -0.9648 3.5723 3.6334
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0847 -0.9648 3.5723 3.6334
|
|
|
|
highest occupied level (ev): 6.8049
|
|
|
|
! total energy = -15.54416356 Ry
|
|
Harris-Foulkes estimate = -15.54416357 Ry
|
|
estimated scf accuracy < 5.5E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01316054 -0.01316041 -0.01316049
|
|
atom 2 type 1 force = 0.01316054 0.01316041 0.01316049
|
|
|
|
Total force = 0.032236 Total SCF correction = 0.000001
|
|
|
|
Entering Dynamics: iteration = 56
|
|
time = 0.0542 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123153079 -0.123153094 -0.123153084
|
|
Si 0.123153079 0.123153094 0.123153084
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00021166 Ry
|
|
temperature = 22.27930369 K
|
|
Ekin + Etot (const) = -15.54395190 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 10.1 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 = 8.06E-11, avg # of iterations = 3.2
|
|
|
|
total cpu time spent up to now is 10.2 secs
|
|
|
|
total energy = -15.54408670 Ry
|
|
Harris-Foulkes estimate = -15.54408672 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.86E-10, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 10.2 secs
|
|
|
|
total energy = -15.54408671 Ry
|
|
Harris-Foulkes estimate = -15.54408672 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.48E-10, avg # of iterations = 2.2
|
|
|
|
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):
|
|
|
|
-5.2231 6.5050 6.8101 6.8101
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0882 -0.9617 3.5708 3.6350
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0882 -0.9617 3.5708 3.6350
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0882 -0.9617 3.5708 3.6350
|
|
|
|
highest occupied level (ev): 6.8101
|
|
|
|
! total energy = -15.54408671 Ry
|
|
Harris-Foulkes estimate = -15.54408671 Ry
|
|
estimated scf accuracy < 8.4E-13 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01388668 -0.01388658 -0.01388664
|
|
atom 2 type 1 force = 0.01388668 0.01388658 0.01388664
|
|
|
|
Total force = 0.034015 Total SCF correction = 0.000000
|
|
|
|
Entering Dynamics: iteration = 57
|
|
time = 0.0552 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123081354 -0.123081366 -0.123081359
|
|
Si 0.123081354 0.123081366 0.123081359
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00013504 Ry
|
|
temperature = 14.21401846 K
|
|
Ekin + Etot (const) = -15.54395167 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 = 1.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.20E-11, avg # of iterations = 3.2
|
|
|
|
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):
|
|
|
|
-5.2232 6.4972 6.8141 6.8141
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0909 -0.9593 3.5697 3.6362
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0909 -0.9593 3.5697 3.6362
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0909 -0.9593 3.5697 3.6362
|
|
|
|
highest occupied level (ev): 6.8141
|
|
|
|
! total energy = -15.54402464 Ry
|
|
Harris-Foulkes estimate = -15.54402465 Ry
|
|
estimated scf accuracy < 5.2E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01444840 -0.01444831 -0.01444836
|
|
atom 2 type 1 force = 0.01444840 0.01444831 0.01444836
|
|
|
|
Total force = 0.035391 Total SCF correction = 0.000001
|
|
|
|
Entering Dynamics: iteration = 58
|
|
time = 0.0561 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123031807 -0.123031815 -0.123031810
|
|
Si 0.123031807 0.123031815 0.123031810
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00007316 Ry
|
|
temperature = 7.70044831 K
|
|
Ekin + Etot (const) = -15.54395149 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 = 1.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.46E-11, avg # of iterations = 3.2
|
|
|
|
total cpu time spent up to now is 10.8 secs
|
|
|
|
total energy = -15.54398032 Ry
|
|
Harris-Foulkes estimate = -15.54398034 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.18E-10, avg # of iterations = 2.2
|
|
|
|
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):
|
|
|
|
-5.2233 6.4918 6.8169 6.8169
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0928 -0.9577 3.5690 3.6371
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0928 -0.9577 3.5690 3.6371
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0928 -0.9577 3.5690 3.6371
|
|
|
|
highest occupied level (ev): 6.8169
|
|
|
|
! total energy = -15.54398033 Ry
|
|
Harris-Foulkes estimate = -15.54398033 Ry
|
|
estimated scf accuracy < 9.8E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01483750 -0.01483744 -0.01483747
|
|
atom 2 type 1 force = 0.01483750 0.01483744 0.01483747
|
|
|
|
Total force = 0.036344 Total SCF correction = 0.000001
|
|
|
|
Entering Dynamics: iteration = 59
|
|
time = 0.0571 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123005034 -0.123005039 -0.123005037
|
|
Si 0.123005034 0.123005039 0.123005037
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00002898 Ry
|
|
temperature = 3.04988760 K
|
|
Ekin + Etot (const) = -15.54395135 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 = 1.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.95E-11, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 11.1 secs
|
|
|
|
total energy = -15.54395589 Ry
|
|
Harris-Foulkes estimate = -15.54395590 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.68E-10, avg # of iterations = 2.2
|
|
|
|
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):
|
|
|
|
-5.2234 6.4889 6.8184 6.8184
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0939 -0.9568 3.5685 3.6375
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0939 -0.9568 3.5685 3.6375
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0939 -0.9568 3.5685 3.6375
|
|
|
|
highest occupied level (ev): 6.8184
|
|
|
|
! total energy = -15.54395589 Ry
|
|
Harris-Foulkes estimate = -15.54395590 Ry
|
|
estimated scf accuracy < 7.8E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01504811 -0.01504808 -0.01504809
|
|
atom 2 type 1 force = 0.01504811 0.01504808 0.01504809
|
|
|
|
Total force = 0.036860 Total SCF correction = 0.000002
|
|
|
|
Entering Dynamics: iteration = 60
|
|
time = 0.0581 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123001359 -0.123001361 -0.123001361
|
|
Si 0.123001359 0.123001361 0.123001361
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00000461 Ry
|
|
temperature = 0.48546538 K
|
|
Ekin + Etot (const) = -15.54395128 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 = 1.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.32E-11, avg # of iterations = 1.8
|
|
|
|
total cpu time spent up to now is 11.4 secs
|
|
|
|
total energy = -15.54395251 Ry
|
|
Harris-Foulkes estimate = -15.54395252 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.50E-10, avg # of iterations = 2.2
|
|
|
|
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):
|
|
|
|
-5.2234 6.4885 6.8186 6.8186
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0940 -0.9566 3.5685 3.6376
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0940 -0.9566 3.5685 3.6376
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0940 -0.9566 3.5685 3.6376
|
|
|
|
highest occupied level (ev): 6.8186
|
|
|
|
! total energy = -15.54395251 Ry
|
|
Harris-Foulkes estimate = -15.54395251 Ry
|
|
estimated scf accuracy < 4.0E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01507692 -0.01507691 -0.01507691
|
|
atom 2 type 1 force = 0.01507692 0.01507691 0.01507691
|
|
|
|
Total force = 0.036931 Total SCF correction = 0.000001
|
|
|
|
Entering Dynamics: iteration = 61
|
|
time = 0.0590 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123020827 -0.123020825 -0.123020827
|
|
Si 0.123020827 0.123020825 0.123020827
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00000124 Ry
|
|
temperature = 0.13053452 K
|
|
Ekin + Etot (const) = -15.54395127 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 11.7 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 = 1.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.22E-10, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 11.7 secs
|
|
|
|
total energy = -15.54397033 Ry
|
|
Harris-Foulkes estimate = -15.54397037 Ry
|
|
estimated scf accuracy < 0.00000006 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.93E-10, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 11.7 secs
|
|
|
|
total energy = -15.54397034 Ry
|
|
Harris-Foulkes estimate = -15.54397035 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.87E-10, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 11.7 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-5.2233 6.4906 6.8175 6.8175
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0933 -0.9573 3.5688 3.6373
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0933 -0.9573 3.5688 3.6373
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0933 -0.9573 3.5688 3.6373
|
|
|
|
highest occupied level (ev): 6.8175
|
|
|
|
! total energy = -15.54397035 Ry
|
|
Harris-Foulkes estimate = -15.54397035 Ry
|
|
estimated scf accuracy < 2.8E-12 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01492376 -0.01492377 -0.01492376
|
|
atom 2 type 1 force = 0.01492376 0.01492377 0.01492376
|
|
|
|
Total force = 0.036556 Total SCF correction = 0.000001
|
|
|
|
Entering Dynamics: iteration = 62
|
|
time = 0.0600 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123063202 -0.123063196 -0.123063201
|
|
Si 0.123063202 0.123063196 0.123063201
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00001902 Ry
|
|
temperature = 2.00216256 K
|
|
Ekin + Etot (const) = -15.54395133 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 12.0 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 = 1.22E-10, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 12.0 secs
|
|
|
|
total energy = -15.54400853 Ry
|
|
Harris-Foulkes estimate = -15.54400855 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.67E-10, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 12.0 secs
|
|
|
|
total energy = -15.54400854 Ry
|
|
Harris-Foulkes estimate = -15.54400854 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.33E-10, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 12.0 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-5.2232 6.4952 6.8151 6.8151
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0916 -0.9587 3.5694 3.6365
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0916 -0.9587 3.5694 3.6365
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0916 -0.9587 3.5694 3.6365
|
|
|
|
highest occupied level (ev): 6.8151
|
|
|
|
! total energy = -15.54400854 Ry
|
|
Harris-Foulkes estimate = -15.54400854 Ry
|
|
estimated scf accuracy < 1.9E-12 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01459082 -0.01459086 -0.01459083
|
|
atom 2 type 1 force = 0.01459082 0.01459086 0.01459083
|
|
|
|
Total force = 0.035740 Total SCF correction = 0.000000
|
|
|
|
Entering Dynamics: iteration = 63
|
|
time = 0.0610 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123127972 -0.123127963 -0.123127971
|
|
Si 0.123127972 0.123127963 0.123127971
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00005710 Ry
|
|
temperature = 6.01028529 K
|
|
Ekin + Etot (const) = -15.54395144 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 12.4 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 = 1.63E-13, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 12.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-5.2231 6.5023 6.8115 6.8115
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0892 -0.9609 3.5704 3.6354
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0892 -0.9609 3.5704 3.6354
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0892 -0.9609 3.5704 3.6354
|
|
|
|
highest occupied level (ev): 6.8115
|
|
|
|
! total energy = -15.54406526 Ry
|
|
Harris-Foulkes estimate = -15.54406526 Ry
|
|
estimated scf accuracy < 1.4E-10 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01408314 -0.01408320 -0.01408315
|
|
atom 2 type 1 force = 0.01408314 0.01408320 0.01408315
|
|
|
|
Total force = 0.034497 Total SCF correction = 0.000004
|
|
|
|
Entering Dynamics: iteration = 64
|
|
time = 0.0619 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123214360 -0.123214347 -0.123214357
|
|
Si 0.123214360 0.123214347 0.123214357
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00011365 Ry
|
|
temperature = 11.96243491 K
|
|
Ekin + Etot (const) = -15.54395161 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 12.7 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 = 1.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.27E-12, avg # of iterations = 3.5
|
|
|
|
total cpu time spent up to now is 12.7 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-5.2229 6.5117 6.8066 6.8066
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0859 -0.9637 3.5718 3.6339
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0859 -0.9637 3.5718 3.6339
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0859 -0.9637 3.5718 3.6339
|
|
|
|
highest occupied level (ev): 6.8066
|
|
|
|
! total energy = -15.54413779 Ry
|
|
Harris-Foulkes estimate = -15.54413779 Ry
|
|
estimated scf accuracy < 9.7E-10 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01340814 -0.01340823 -0.01340816
|
|
atom 2 type 1 force = 0.01340814 0.01340823 0.01340816
|
|
|
|
Total force = 0.032843 Total SCF correction = 0.000009
|
|
|
|
Entering Dynamics: iteration = 65
|
|
time = 0.0629 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123321328 -0.123321312 -0.123321324
|
|
Si 0.123321328 0.123321312 0.123321324
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00018596 Ry
|
|
temperature = 19.57376574 K
|
|
Ekin + Etot (const) = -15.54395183 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 13.0 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 = 2.17E-11, avg # of iterations = 3.2
|
|
|
|
total cpu time spent up to now is 13.1 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-5.2227 6.5233 6.8006 6.8006
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0819 -0.9673 3.5734 3.6321
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0819 -0.9673 3.5734 3.6321
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0819 -0.9673 3.5734 3.6321
|
|
|
|
highest occupied level (ev): 6.8006
|
|
|
|
! total energy = -15.54422266 Ry
|
|
Harris-Foulkes estimate = -15.54422267 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 = -0.01257577 -0.01257588 -0.01257580
|
|
atom 2 type 1 force = 0.01257577 0.01257588 0.01257580
|
|
|
|
Total force = 0.030804 Total SCF correction = 0.000020
|
|
|
|
Entering Dynamics: iteration = 66
|
|
time = 0.0639 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123447600 -0.123447580 -0.123447595
|
|
Si 0.123447600 0.123447580 0.123447595
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00027059 Ry
|
|
temperature = 28.48179167 K
|
|
Ekin + Etot (const) = -15.54395207 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 13.4 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 = 1.8
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.37E-10, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 13.4 secs
|
|
|
|
total energy = -15.54431586 Ry
|
|
Harris-Foulkes estimate = -15.54431591 Ry
|
|
estimated scf accuracy < 0.00000008 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.04E-09, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 13.4 secs
|
|
|
|
total energy = -15.54431588 Ry
|
|
Harris-Foulkes estimate = -15.54431589 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.41E-10, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 13.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-5.2225 6.5371 6.7936 6.7936
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0772 -0.9715 3.5754 3.6299
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0772 -0.9715 3.5754 3.6299
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0772 -0.9715 3.5754 3.6299
|
|
|
|
highest occupied level (ev): 6.7936
|
|
|
|
! total energy = -15.54431589 Ry
|
|
Harris-Foulkes estimate = -15.54431589 Ry
|
|
estimated scf accuracy < 1.7E-12 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01159803 -0.01159817 -0.01159807
|
|
atom 2 type 1 force = 0.01159803 0.01159817 0.01159807
|
|
|
|
Total force = 0.028409 Total SCF correction = 0.000000
|
|
|
|
Entering Dynamics: iteration = 67
|
|
time = 0.0648 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123591674 -0.123591651 -0.123591668
|
|
Si 0.123591674 0.123591651 0.123591668
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00036353 Ry
|
|
temperature = 38.26496761 K
|
|
Ekin + Etot (const) = -15.54395235 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 13.7 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 = 1.8
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.31E-11, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 13.7 secs
|
|
|
|
total energy = -15.54441306 Ry
|
|
Harris-Foulkes estimate = -15.54441307 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.92E-10, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 13.8 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-5.2223 6.5528 6.7855 6.7855
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0718 -0.9763 3.5777 3.6274
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0718 -0.9763 3.5777 3.6274
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0718 -0.9763 3.5777 3.6274
|
|
|
|
highest occupied level (ev): 6.7855
|
|
|
|
! total energy = -15.54441306 Ry
|
|
Harris-Foulkes estimate = -15.54441306 Ry
|
|
estimated scf accuracy < 4.9E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.01048896 -0.01048912 -0.01048900
|
|
atom 2 type 1 force = 0.01048896 0.01048912 0.01048900
|
|
|
|
Total force = 0.025693 Total SCF correction = 0.000006
|
|
|
|
Entering Dynamics: iteration = 68
|
|
time = 0.0658 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123751847 -0.123751822 -0.123751840
|
|
Si 0.123751847 0.123751822 0.123751840
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00046043 Ry
|
|
temperature = 48.46402782 K
|
|
Ekin + Etot (const) = -15.54395263 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 14.1 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 = 1.8
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.00E-10, avg # of iterations = 1.8
|
|
|
|
total cpu time spent up to now is 14.1 secs
|
|
|
|
total energy = -15.54450967 Ry
|
|
Harris-Foulkes estimate = -15.54450969 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.31E-10, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 14.1 secs
|
|
|
|
total energy = -15.54450968 Ry
|
|
Harris-Foulkes estimate = -15.54450968 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.43E-10, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 14.1 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-5.2220 6.5703 6.7766 6.7766
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0660 -0.9816 3.5803 3.6246
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0660 -0.9816 3.5803 3.6246
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0660 -0.9816 3.5803 3.6246
|
|
|
|
highest occupied level (ev): 6.7766
|
|
|
|
! total energy = -15.54450968 Ry
|
|
Harris-Foulkes estimate = -15.54450968 Ry
|
|
estimated scf accuracy < 3.4E-12 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00926388 -0.00926406 -0.00926393
|
|
atom 2 type 1 force = 0.00926388 0.00926406 0.00926393
|
|
|
|
Total force = 0.022692 Total SCF correction = 0.000000
|
|
|
|
Entering Dynamics: iteration = 69
|
|
time = 0.0668 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.123926240 -0.123926213 -0.123926233
|
|
Si 0.123926240 0.123926213 0.123926233
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00055677 Ry
|
|
temperature = 58.60475516 K
|
|
Ekin + Etot (const) = -15.54395291 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 14.5 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 = 1.8
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.04E-11, avg # of iterations = 1.8
|
|
|
|
total cpu time spent up to now is 14.5 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-5.2218 6.5894 6.7669 6.7669
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0597 -0.9874 3.5832 3.6215
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0597 -0.9874 3.5832 3.6215
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0597 -0.9874 3.5832 3.6215
|
|
|
|
highest occupied level (ev): 6.7669
|
|
|
|
! total energy = -15.54460129 Ry
|
|
Harris-Foulkes estimate = -15.54460130 Ry
|
|
estimated scf accuracy < 9.3E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00793958 -0.00793978 -0.00793964
|
|
atom 2 type 1 force = 0.00793958 0.00793978 0.00793964
|
|
|
|
Total force = 0.019448 Total SCF correction = 0.000007
|
|
|
|
Entering Dynamics: iteration = 70
|
|
time = 0.0677 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.124112820 -0.124112791 -0.124112812
|
|
Si 0.124112820 0.124112791 0.124112812
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00064813 Ry
|
|
temperature = 68.22097700 K
|
|
Ekin + Etot (const) = -15.54395316 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 14.8 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 = 1.8
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.46E-10, avg # of iterations = 1.8
|
|
|
|
total cpu time spent up to now is 14.9 secs
|
|
|
|
total energy = -15.54468374 Ry
|
|
Harris-Foulkes estimate = -15.54468378 Ry
|
|
estimated scf accuracy < 0.00000006 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.49E-10, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 14.9 secs
|
|
|
|
total energy = -15.54468375 Ry
|
|
Harris-Foulkes estimate = -15.54468376 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.51E-10, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 14.9 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-5.2216 6.6099 6.7565 6.7565
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0531 -0.9936 3.5864 3.6182
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0531 -0.9936 3.5864 3.6182
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0531 -0.9936 3.5864 3.6182
|
|
|
|
highest occupied level (ev): 6.7565
|
|
|
|
! total energy = -15.54468376 Ry
|
|
Harris-Foulkes estimate = -15.54468376 Ry
|
|
estimated scf accuracy < 6.6E-12 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00653365 -0.00653386 -0.00653371
|
|
atom 2 type 1 force = 0.00653365 0.00653386 0.00653371
|
|
|
|
Total force = 0.016004 Total SCF correction = 0.000000
|
|
|
|
Entering Dynamics: iteration = 71
|
|
time = 0.0687 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.124309429 -0.124309398 -0.124309420
|
|
Si 0.124309429 0.124309398 0.124309420
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00073036 Ry
|
|
temperature = 76.87665543 K
|
|
Ekin + Etot (const) = -15.54395340 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 15.2 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 = 1.8
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.80E-11, avg # of iterations = 1.8
|
|
|
|
total cpu time spent up to now is 15.2 secs
|
|
|
|
total energy = -15.54475338 Ry
|
|
Harris-Foulkes estimate = -15.54475339 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.03E-10, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 15.2 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-5.2214 6.6314 6.7456 6.7456
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0462 -1.0001 3.5897 3.6146
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0462 -1.0001 3.5897 3.6146
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0462 -1.0001 3.5897 3.6146
|
|
|
|
highest occupied level (ev): 6.7456
|
|
|
|
! total energy = -15.54475338 Ry
|
|
Harris-Foulkes estimate = -15.54475339 Ry
|
|
estimated scf accuracy < 5.3E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00506423 -0.00506445 -0.00506430
|
|
atom 2 type 1 force = 0.00506423 0.00506445 0.00506430
|
|
|
|
Total force = 0.012405 Total SCF correction = 0.000002
|
|
|
|
Entering Dynamics: iteration = 72
|
|
time = 0.0697 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.124513811 -0.124513778 -0.124513802
|
|
Si 0.124513811 0.124513778 0.124513802
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00079980 Ry
|
|
temperature = 84.18576490 K
|
|
Ekin + Etot (const) = -15.54395358 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 15.8 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 = 2.68E-10, avg # of iterations = 1.8
|
|
|
|
total cpu time spent up to now is 15.8 secs
|
|
|
|
total energy = -15.54480713 Ry
|
|
Harris-Foulkes estimate = -15.54480715 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.31E-10, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 15.8 secs
|
|
|
|
total energy = -15.54480714 Ry
|
|
Harris-Foulkes estimate = -15.54480714 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.43E-10, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 15.8 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-5.2213 6.6539 6.7343 6.7343
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0391 -1.0068 3.5933 3.6109
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0391 -1.0068 3.5933 3.6109
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0391 -1.0068 3.5933 3.6109
|
|
|
|
highest occupied level (ev): 6.7343
|
|
|
|
! total energy = -15.54480714 Ry
|
|
Harris-Foulkes estimate = -15.54480714 Ry
|
|
estimated scf accuracy < 5.3E-12 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00354976 -0.00355000 -0.00354983
|
|
atom 2 type 1 force = 0.00354976 0.00355000 0.00354983
|
|
|
|
Total force = 0.008695 Total SCF correction = 0.000000
|
|
|
|
Entering Dynamics: iteration = 73
|
|
time = 0.0706 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.124723642 -0.124723608 -0.124723632
|
|
Si 0.124723642 0.124723608 0.124723632
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00085342 Ry
|
|
temperature = 89.82921159 K
|
|
Ekin + Etot (const) = -15.54395372 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 16.2 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 = 6.77E-11, avg # of iterations = 1.8
|
|
|
|
total cpu time spent up to now is 16.2 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-5.2212 6.6770 6.7227 6.7227
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0320 -1.0138 3.5971 3.6071
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0320 -1.0137 3.5971 3.6071
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0320 -1.0138 3.5971 3.6071
|
|
|
|
highest occupied level (ev): 6.7227
|
|
|
|
! total energy = -15.54484274 Ry
|
|
Harris-Foulkes estimate = -15.54484275 Ry
|
|
estimated scf accuracy < 9.5E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00200871 -0.00200896 -0.00200879
|
|
atom 2 type 1 force = 0.00200871 0.00200896 0.00200879
|
|
|
|
Total force = 0.004921 Total SCF correction = 0.000003
|
|
|
|
Entering Dynamics: iteration = 74
|
|
time = 0.0716 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.124936556 -0.124936521 -0.124936546
|
|
Si 0.124936556 0.124936521 0.124936546
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00088894 Ry
|
|
temperature = 93.56807480 K
|
|
Ekin + Etot (const) = -15.54395380 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 16.6 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 = 4.75E-10, avg # of iterations = 1.8
|
|
|
|
total cpu time spent up to now is 16.6 secs
|
|
|
|
total energy = -15.54485876 Ry
|
|
Harris-Foulkes estimate = -15.54485880 Ry
|
|
estimated scf accuracy < 0.00000006 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.44E-10, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 16.6 secs
|
|
|
|
total energy = -15.54485878 Ry
|
|
Harris-Foulkes estimate = -15.54485879 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.59E-10, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 16.6 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-5.2212 6.7004 6.7109 6.7109
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0249 -1.0208 3.6009 3.6032
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0249 -1.0208 3.6009 3.6032
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0249 -1.0208 3.6009 3.6032
|
|
|
|
highest occupied level (ev): 6.7109
|
|
|
|
! total energy = -15.54485878 Ry
|
|
Harris-Foulkes estimate = -15.54485878 Ry
|
|
estimated scf accuracy < 4.1E-12 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00045908 -0.00045933 -0.00045915
|
|
atom 2 type 1 force = 0.00045908 0.00045933 0.00045915
|
|
|
|
Total force = 0.001125 Total SCF correction = 0.000000
|
|
|
|
Entering Dynamics: iteration = 75
|
|
time = 0.0726 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.125150175 -0.125150140 -0.125150164
|
|
Si 0.125150175 0.125150140 0.125150164
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00090494 Ry
|
|
temperature = 95.25253184 K
|
|
Ekin + Etot (const) = -15.54395384 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 17.0 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 = 1.31E-10, avg # of iterations = 1.8
|
|
|
|
total cpu time spent up to now is 17.0 secs
|
|
|
|
total energy = -15.54485470 Ry
|
|
Harris-Foulkes estimate = -15.54485471 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.85E-10, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 17.0 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-5.2212 6.6991 6.6991 6.7240
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0278 -1.0179 3.5993 3.6049
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0278 -1.0179 3.5993 3.6049
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0278 -1.0179 3.5993 3.6049
|
|
|
|
highest occupied level (ev): 6.7240
|
|
|
|
! total energy = -15.54485470 Ry
|
|
Harris-Foulkes estimate = -15.54485471 Ry
|
|
estimated scf accuracy < 5.0E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00108147 0.00108122 0.00108140
|
|
atom 2 type 1 force = -0.00108147 -0.00108122 -0.00108140
|
|
|
|
Total force = 0.002649 Total SCF correction = 0.000001
|
|
|
|
Entering Dynamics: iteration = 76
|
|
time = 0.0735 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.125362134 -0.125362099 -0.125362123
|
|
Si 0.125362134 0.125362099 0.125362123
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00090089 Ry
|
|
temperature = 94.82646746 K
|
|
Ekin + Etot (const) = -15.54395381 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 = 2.40E-10, avg # of iterations = 1.8
|
|
|
|
total cpu time spent up to now is 17.4 secs
|
|
|
|
total energy = -15.54483088 Ry
|
|
Harris-Foulkes estimate = -15.54483090 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.90E-10, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 17.4 secs
|
|
|
|
total energy = -15.54483088 Ry
|
|
Harris-Foulkes estimate = -15.54483089 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.28E-10, avg # of iterations = 2.2
|
|
|
|
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):
|
|
|
|
-5.2213 6.6875 6.6875 6.7474
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0347 -1.0111 3.5954 3.6088
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0347 -1.0111 3.5954 3.6088
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0347 -1.0111 3.5954 3.6088
|
|
|
|
highest occupied level (ev): 6.7474
|
|
|
|
! total energy = -15.54483089 Ry
|
|
Harris-Foulkes estimate = -15.54483089 Ry
|
|
estimated scf accuracy < 5.6E-12 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00259618 0.00259593 0.00259610
|
|
atom 2 type 1 force = -0.00259618 -0.00259593 -0.00259610
|
|
|
|
Total force = 0.006359 Total SCF correction = 0.000000
|
|
|
|
Entering Dynamics: iteration = 77
|
|
time = 0.0745 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.125570107 -0.125570073 -0.125570097
|
|
Si 0.125570107 0.125570073 0.125570097
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00087715 Ry
|
|
temperature = 92.32768428 K
|
|
Ekin + Etot (const) = -15.54395373 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 17.8 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 = 5.76E-11, avg # of iterations = 1.8
|
|
|
|
total cpu time spent up to now is 17.8 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-5.2214 6.6761 6.6761 6.7703
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0415 -1.0046 3.5915 3.6128
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0415 -1.0046 3.5915 3.6128
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0415 -1.0046 3.5915 3.6128
|
|
|
|
highest occupied level (ev): 6.7703
|
|
|
|
! total energy = -15.54478854 Ry
|
|
Harris-Foulkes estimate = -15.54478854 Ry
|
|
estimated scf accuracy < 8.3E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00406897 0.00406872 0.00406889
|
|
atom 2 type 1 force = -0.00406897 -0.00406872 -0.00406889
|
|
|
|
Total force = 0.009967 Total SCF correction = 0.000002
|
|
|
|
Entering Dynamics: iteration = 78
|
|
time = 0.0755 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.125771835 -0.125771802 -0.125771825
|
|
Si 0.125771835 0.125771802 0.125771825
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00083494 Ry
|
|
temperature = 87.88395261 K
|
|
Ekin + Etot (const) = -15.54395360 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 18.2 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 = 3.36E-10, avg # of iterations = 1.8
|
|
|
|
total cpu time spent up to now is 18.2 secs
|
|
|
|
total energy = -15.54472965 Ry
|
|
Harris-Foulkes estimate = -15.54472968 Ry
|
|
estimated scf accuracy < 0.00000005 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.05E-10, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 18.2 secs
|
|
|
|
total energy = -15.54472966 Ry
|
|
Harris-Foulkes estimate = -15.54472967 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 = 2.2
|
|
|
|
total cpu time spent up to now is 18.2 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-5.2215 6.6650 6.6650 6.7927
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0481 -0.9983 3.5877 3.6167
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0481 -0.9983 3.5877 3.6167
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0481 -0.9983 3.5877 3.6167
|
|
|
|
highest occupied level (ev): 6.7927
|
|
|
|
! total energy = -15.54472967 Ry
|
|
Harris-Foulkes estimate = -15.54472967 Ry
|
|
estimated scf accuracy < 7.2E-12 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00548503 0.00548478 0.00548495
|
|
atom 2 type 1 force = -0.00548503 -0.00548478 -0.00548495
|
|
|
|
Total force = 0.013435 Total SCF correction = 0.000000
|
|
|
|
Entering Dynamics: iteration = 79
|
|
time = 0.0764 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.125965144 -0.125965112 -0.125965134
|
|
Si 0.125965144 0.125965112 0.125965134
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00077624 Ry
|
|
temperature = 81.70526969 K
|
|
Ekin + Etot (const) = -15.54395343 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 18.6 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 = 7.86E-11, avg # of iterations = 1.8
|
|
|
|
total cpu time spent up to now is 18.6 secs
|
|
|
|
total energy = -15.54465695 Ry
|
|
Harris-Foulkes estimate = -15.54465696 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.52E-10, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 18.6 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-5.2217 6.6545 6.6545 6.8141
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0544 -0.9924 3.5841 3.6205
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0544 -0.9924 3.5841 3.6205
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0544 -0.9924 3.5841 3.6205
|
|
|
|
highest occupied level (ev): 6.8141
|
|
|
|
! total energy = -15.54465695 Ry
|
|
Harris-Foulkes estimate = -15.54465695 Ry
|
|
estimated scf accuracy < 4.0E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00683044 0.00683019 0.00683036
|
|
atom 2 type 1 force = -0.00683044 -0.00683019 -0.00683036
|
|
|
|
Total force = 0.016731 Total SCF correction = 0.000001
|
|
|
|
Entering Dynamics: iteration = 80
|
|
time = 0.0774 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126147969 -0.126147938 -0.126147959
|
|
Si 0.126147969 0.126147938 0.126147959
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00070373 Ry
|
|
temperature = 74.07289560 K
|
|
Ekin + Etot (const) = -15.54395322 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 19.0 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 = 1.8
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.33E-10, avg # of iterations = 1.8
|
|
|
|
total cpu time spent up to now is 19.0 secs
|
|
|
|
total energy = -15.54457361 Ry
|
|
Harris-Foulkes estimate = -15.54457363 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.95E-10, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 19.0 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-5.2219 6.6445 6.6445 6.8343
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0604 -0.9869 3.5806 3.6242
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0604 -0.9869 3.5806 3.6242
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0604 -0.9869 3.5806 3.6242
|
|
|
|
highest occupied level (ev): 6.8343
|
|
|
|
! total energy = -15.54457362 Ry
|
|
Harris-Foulkes estimate = -15.54457362 Ry
|
|
estimated scf accuracy < 7.9E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00809258 0.00809235 0.00809251
|
|
atom 2 type 1 force = -0.00809258 -0.00809235 -0.00809251
|
|
|
|
Total force = 0.019822 Total SCF correction = 0.000001
|
|
|
|
Entering Dynamics: iteration = 81
|
|
time = 0.0784 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126318372 -0.126318343 -0.126318362
|
|
Si 0.126318372 0.126318343 0.126318362
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00062063 Ry
|
|
temperature = 65.32588572 K
|
|
Ekin + Etot (const) = -15.54395299 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 19.4 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 = 1.8
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.51E-11, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 19.4 secs
|
|
|
|
total energy = -15.54448330 Ry
|
|
Harris-Foulkes estimate = -15.54448332 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 = 2.2
|
|
|
|
total cpu time spent up to now is 19.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-5.2221 6.6352 6.6352 6.8533
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0659 -0.9818 3.5774 3.6276
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0659 -0.9818 3.5774 3.6276
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0659 -0.9818 3.5774 3.6276
|
|
|
|
highest occupied level (ev): 6.8533
|
|
|
|
! total energy = -15.54448331 Ry
|
|
Harris-Foulkes estimate = -15.54448331 Ry
|
|
estimated scf accuracy < 8.2E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00925997 0.00925975 0.00925990
|
|
atom 2 type 1 force = -0.00925997 -0.00925975 -0.00925990
|
|
|
|
Total force = 0.022682 Total SCF correction = 0.000001
|
|
|
|
Entering Dynamics: iteration = 82
|
|
time = 0.0793 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126474561 -0.126474534 -0.126474552
|
|
Si 0.126474561 0.126474534 0.126474552
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00053056 Ry
|
|
temperature = 55.84564891 K
|
|
Ekin + Etot (const) = -15.54395275 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 19.8 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 = 1.8
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.05E-11, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 19.8 secs
|
|
|
|
total energy = -15.54438989 Ry
|
|
Harris-Foulkes estimate = -15.54438990 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 = 2.2
|
|
|
|
total cpu time spent up to now is 19.8 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-5.2223 6.6267 6.6267 6.8706
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0710 -0.9773 3.5744 3.6308
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0710 -0.9773 3.5744 3.6308
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0710 -0.9773 3.5744 3.6308
|
|
|
|
highest occupied level (ev): 6.8706
|
|
|
|
! total energy = -15.54438989 Ry
|
|
Harris-Foulkes estimate = -15.54438990 Ry
|
|
estimated scf accuracy < 5.6E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01032244 0.01032224 0.01032237
|
|
atom 2 type 1 force = -0.01032244 -0.01032224 -0.01032237
|
|
|
|
Total force = 0.025284 Total SCF correction = 0.000001
|
|
|
|
Entering Dynamics: iteration = 83
|
|
time = 0.0803 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126614906 -0.126614882 -0.126614898
|
|
Si 0.126614906 0.126614882 0.126614898
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00043739 Ry
|
|
temperature = 46.03932985 K
|
|
Ekin + Etot (const) = -15.54395250 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 = 1.8
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.08E-11, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 20.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-5.2225 6.6191 6.6191 6.8862
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0755 -0.9732 3.5717 3.6337
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0755 -0.9732 3.5717 3.6337
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0755 -0.9732 3.5717 3.6337
|
|
|
|
highest occupied level (ev): 6.8862
|
|
|
|
! total energy = -15.54429734 Ry
|
|
Harris-Foulkes estimate = -15.54429734 Ry
|
|
estimated scf accuracy < 6.3E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01127105 0.01127087 0.01127099
|
|
atom 2 type 1 force = -0.01127105 -0.01127087 -0.01127099
|
|
|
|
Total force = 0.027608 Total SCF correction = 0.000001
|
|
|
|
Entering Dynamics: iteration = 84
|
|
time = 0.0813 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126737951 -0.126737929 -0.126737944
|
|
Si 0.126737951 0.126737929 0.126737944
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00034508 Ry
|
|
temperature = 36.32266992 K
|
|
Ekin + Etot (const) = -15.54395226 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 20.7 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 = 1.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.16E-10, avg # of iterations = 3.2
|
|
|
|
total cpu time spent up to now is 20.7 secs
|
|
|
|
total energy = -15.54420950 Ry
|
|
Harris-Foulkes estimate = -15.54420955 Ry
|
|
estimated scf accuracy < 0.00000008 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.84E-10, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 20.7 secs
|
|
|
|
total energy = -15.54420952 Ry
|
|
Harris-Foulkes estimate = -15.54420953 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.77E-10, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 20.7 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-5.2227 6.6125 6.6125 6.8999
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0795 -0.9697 3.5693 3.6363
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0795 -0.9697 3.5693 3.6363
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0795 -0.9697 3.5693 3.6363
|
|
|
|
highest occupied level (ev): 6.8999
|
|
|
|
! total energy = -15.54420952 Ry
|
|
Harris-Foulkes estimate = -15.54420952 Ry
|
|
estimated scf accuracy < 2.2E-12 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01209784 0.01209768 0.01209778
|
|
atom 2 type 1 force = -0.01209784 -0.01209768 -0.01209778
|
|
|
|
Total force = 0.029633 Total SCF correction = 0.000000
|
|
|
|
Entering Dynamics: iteration = 85
|
|
time = 0.0822 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126842426 -0.126842407 -0.126842420
|
|
Si 0.126842426 0.126842407 0.126842420
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00025749 Ry
|
|
temperature = 27.10320066 K
|
|
Ekin + Etot (const) = -15.54395203 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 21.1 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 = 1.52E-11, avg # of iterations = 3.2
|
|
|
|
total cpu time spent up to now is 21.1 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-5.2229 6.6068 6.6068 6.9115
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0829 -0.9668 3.5673 3.6385
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0829 -0.9668 3.5673 3.6385
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0829 -0.9668 3.5673 3.6385
|
|
|
|
highest occupied level (ev): 6.9115
|
|
|
|
! total energy = -15.54413009 Ry
|
|
Harris-Foulkes estimate = -15.54413009 Ry
|
|
estimated scf accuracy < 7.1E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01279644 0.01279630 0.01279639
|
|
atom 2 type 1 force = -0.01279644 -0.01279630 -0.01279639
|
|
|
|
Total force = 0.031345 Total SCF correction = 0.000002
|
|
|
|
Entering Dynamics: iteration = 86
|
|
time = 0.0832 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126927259 -0.126927244 -0.126927254
|
|
Si 0.126927259 0.126927244 0.126927254
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00017827 Ry
|
|
temperature = 18.76399446 K
|
|
Ekin + Etot (const) = -15.54395182 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 21.6 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 = 1.08E-10, avg # of iterations = 3.2
|
|
|
|
total cpu time spent up to now is 21.6 secs
|
|
|
|
total energy = -15.54406231 Ry
|
|
Harris-Foulkes estimate = -15.54406233 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.90E-10, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 21.6 secs
|
|
|
|
total energy = -15.54406232 Ry
|
|
Harris-Foulkes estimate = -15.54406232 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.88E-10, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 21.6 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-5.2231 6.6022 6.6022 6.9210
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0856 -0.9644 3.5656 3.6403
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0856 -0.9644 3.5656 3.6403
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0856 -0.9644 3.5656 3.6403
|
|
|
|
highest occupied level (ev): 6.9210
|
|
|
|
! total energy = -15.54406232 Ry
|
|
Harris-Foulkes estimate = -15.54406232 Ry
|
|
estimated scf accuracy < 1.1E-12 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01336137 0.01336125 0.01336133
|
|
atom 2 type 1 force = -0.01336137 -0.01336125 -0.01336133
|
|
|
|
Total force = 0.032728 Total SCF correction = 0.000000
|
|
|
|
Entering Dynamics: iteration = 87
|
|
time = 0.0842 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126991584 -0.126991572 -0.126991579
|
|
Si 0.126991584 0.126991572 0.126991579
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00011067 Ry
|
|
temperature = 11.64879827 K
|
|
Ekin + Etot (const) = -15.54395165 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 22.0 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 = 1.52E-11, avg # of iterations = 3.2
|
|
|
|
total cpu time spent up to now is 22.0 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-5.2232 6.5988 6.5988 6.9281
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0877 -0.9626 3.5644 3.6416
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0877 -0.9626 3.5644 3.6416
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0877 -0.9626 3.5644 3.6416
|
|
|
|
highest occupied level (ev): 6.9281
|
|
|
|
! total energy = -15.54400898 Ry
|
|
Harris-Foulkes estimate = -15.54400899 Ry
|
|
estimated scf accuracy < 6.6E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01378833 0.01378824 0.01378829
|
|
atom 2 type 1 force = -0.01378833 -0.01378824 -0.01378829
|
|
|
|
Total force = 0.033774 Total SCF correction = 0.000001
|
|
|
|
Entering Dynamics: iteration = 88
|
|
time = 0.0851 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.127034744 -0.127034736 -0.127034740
|
|
Si 0.127034744 0.127034736 0.127034740
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00005747 Ry
|
|
temperature = 6.04907456 K
|
|
Ekin + Etot (const) = -15.54395151 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 22.5 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 = 1.18E-10, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 22.5 secs
|
|
|
|
total energy = -15.54397225 Ry
|
|
Harris-Foulkes estimate = -15.54397227 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.87E-10, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 22.5 secs
|
|
|
|
total energy = -15.54397225 Ry
|
|
Harris-Foulkes estimate = -15.54397226 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.47E-10, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 22.5 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-5.2233 6.5964 6.5964 6.9329
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0891 -0.9614 3.5635 3.6426
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0891 -0.9614 3.5635 3.6426
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0891 -0.9614 3.5635 3.6426
|
|
|
|
highest occupied level (ev): 6.9329
|
|
|
|
! total energy = -15.54397226 Ry
|
|
Harris-Foulkes estimate = -15.54397226 Ry
|
|
estimated scf accuracy < 6.4E-13 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01407416 0.01407410 0.01407414
|
|
atom 2 type 1 force = -0.01407416 -0.01407410 -0.01407414
|
|
|
|
Total force = 0.034474 Total SCF correction = 0.000000
|
|
|
|
Entering Dynamics: iteration = 89
|
|
time = 0.0861 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.127056301 -0.127056296 -0.127056299
|
|
Si 0.127056301 0.127056296 0.127056299
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00002084 Ry
|
|
temperature = 2.19307717 K
|
|
Ekin + Etot (const) = -15.54395142 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 22.9 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 = 7.50E-12, avg # of iterations = 3.2
|
|
|
|
total cpu time spent up to now is 22.9 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-5.2233 6.5953 6.5953 6.9353
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0898 -0.9608 3.5631 3.6430
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0898 -0.9608 3.5631 3.6430
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0898 -0.9608 3.5631 3.6430
|
|
|
|
highest occupied level (ev): 6.9353
|
|
|
|
! total energy = -15.54395363 Ry
|
|
Harris-Foulkes estimate = -15.54395363 Ry
|
|
estimated scf accuracy < 2.6E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01421667 0.01421664 0.01421665
|
|
atom 2 type 1 force = -0.01421667 -0.01421664 -0.01421665
|
|
|
|
Total force = 0.034824 Total SCF correction = 0.000001
|
|
|
|
Entering Dynamics: iteration = 90
|
|
time = 0.0871 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.127056036 -0.127056035 -0.127056035
|
|
Si 0.127056036 0.127056035 0.127056035
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00000226 Ry
|
|
temperature = 0.23743849 K
|
|
Ekin + Etot (const) = -15.54395137 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 23.4 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 = 3.26E-11, avg # of iterations = 1.8
|
|
|
|
total cpu time spent up to now is 23.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-5.2233 6.5953 6.5953 6.9353
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0897 -0.9609 3.5631 3.6430
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0897 -0.9609 3.5631 3.6430
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0897 -0.9609 3.5631 3.6430
|
|
|
|
highest occupied level (ev): 6.9353
|
|
|
|
! total energy = -15.54395386 Ry
|
|
Harris-Foulkes estimate = -15.54395386 Ry
|
|
estimated scf accuracy < 4.1E-09 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01421493 0.01421493 0.01421492
|
|
atom 2 type 1 force = -0.01421493 -0.01421493 -0.01421492
|
|
|
|
Total force = 0.034819 Total SCF correction = 0.000001
|
|
|
|
Entering Dynamics: iteration = 91
|
|
time = 0.0880 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.127033952 -0.127033955 -0.127033952
|
|
Si 0.127033952 0.127033955 0.127033952
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00000248 Ry
|
|
temperature = 0.26142345 K
|
|
Ekin + Etot (const) = -15.54395137 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 23.9 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 = 2.5
|
|
|
|
total cpu time spent up to now is 23.9 secs
|
|
|
|
total energy = -15.54391873 Ry
|
|
Harris-Foulkes estimate = -15.54402168 Ry
|
|
estimated scf accuracy < 0.00015903 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.99E-06, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 23.9 secs
|
|
|
|
total energy = -15.54396227 Ry
|
|
Harris-Foulkes estimate = -15.54399172 Ry
|
|
estimated scf accuracy < 0.00006114 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.64E-07, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 23.9 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-5.2233 6.5965 6.5965 6.9328
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0890 -0.9615 3.5636 3.6425
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0890 -0.9615 3.5636 3.6425
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0890 -0.9615 3.5636 3.6425
|
|
|
|
highest occupied level (ev): 6.9328
|
|
|
|
! total energy = -15.54397290 Ry
|
|
Harris-Foulkes estimate = -15.54397290 Ry
|
|
estimated scf accuracy < 5.7E-09 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01406902 0.01406902 0.01406901
|
|
atom 2 type 1 force = -0.01406902 -0.01406902 -0.01406901
|
|
|
|
Total force = 0.034462 Total SCF correction = 0.000006
|
|
|
|
Entering Dynamics: iteration = 92
|
|
time = 0.0890 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126990273 -0.126990280 -0.126990274
|
|
Si 0.126990273 0.126990280 0.126990274
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00002151 Ry
|
|
temperature = 2.26407072 K
|
|
Ekin + Etot (const) = -15.54395139 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 24.4 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 = 3.10E-10, avg # of iterations = 3.2
|
|
|
|
total cpu time spent up to now is 24.4 secs
|
|
|
|
total energy = -15.54401006 Ry
|
|
Harris-Foulkes estimate = -15.54401010 Ry
|
|
estimated scf accuracy < 0.00000006 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.66E-10, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 24.4 secs
|
|
|
|
total energy = -15.54401008 Ry
|
|
Harris-Foulkes estimate = -15.54401009 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 = 2.2
|
|
|
|
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):
|
|
|
|
-5.2232 6.5988 6.5988 6.9280
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0876 -0.9627 3.5644 3.6416
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0876 -0.9627 3.5644 3.6416
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0876 -0.9627 3.5644 3.6416
|
|
|
|
highest occupied level (ev): 6.9280
|
|
|
|
! total energy = -15.54401008 Ry
|
|
Harris-Foulkes estimate = -15.54401008 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 = 0.01377962 0.01377967 0.01377963
|
|
atom 2 type 1 force = -0.01377962 -0.01377967 -0.01377963
|
|
|
|
Total force = 0.033753 Total SCF correction = 0.000001
|
|
|
|
Entering Dynamics: iteration = 93
|
|
time = 0.0900 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126925443 -0.126925454 -0.126925446
|
|
Si 0.126925443 0.126925454 0.126925446
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00005856 Ry
|
|
temperature = 6.16420659 K
|
|
Ekin + Etot (const) = -15.54395152 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 25.2 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 = 1.35E-10, avg # of iterations = 3.2
|
|
|
|
total cpu time spent up to now is 25.2 secs
|
|
|
|
total energy = -15.54406378 Ry
|
|
Harris-Foulkes estimate = -15.54406380 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.57E-10, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 25.2 secs
|
|
|
|
total energy = -15.54406379 Ry
|
|
Harris-Foulkes estimate = -15.54406380 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.64E-10, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 25.2 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-5.2231 6.6023 6.6023 6.9208
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0855 -0.9645 3.5657 3.6402
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0855 -0.9645 3.5657 3.6402
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0855 -0.9645 3.5657 3.6402
|
|
|
|
highest occupied level (ev): 6.9208
|
|
|
|
! total energy = -15.54406379 Ry
|
|
Harris-Foulkes estimate = -15.54406379 Ry
|
|
estimated scf accuracy < 2.7E-11 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01334931 0.01334939 0.01334933
|
|
atom 2 type 1 force = -0.01334931 -0.01334939 -0.01334933
|
|
|
|
Total force = 0.032699 Total SCF correction = 0.000000
|
|
|
|
Entering Dynamics: iteration = 94
|
|
time = 0.0910 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126840123 -0.126840137 -0.126840126
|
|
Si 0.126840123 0.126840137 0.126840126
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00011214 Ry
|
|
temperature = 11.80338034 K
|
|
Ekin + Etot (const) = -15.54395165 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 25.7 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 = 1.0
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.35E-14, avg # of iterations = 4.8
|
|
|
|
total cpu time spent up to now is 25.7 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-5.2229 6.6069 6.6069 6.9113
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0828 -0.9669 3.5673 3.6384
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0828 -0.9669 3.5673 3.6384
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0828 -0.9669 3.5673 3.6384
|
|
|
|
highest occupied level (ev): 6.9113
|
|
|
|
! total energy = -15.54413188 Ry
|
|
Harris-Foulkes estimate = -15.54413188 Ry
|
|
estimated scf accuracy < 3.4E-11 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01278108 0.01278118 0.01278111
|
|
atom 2 type 1 force = -0.01278108 -0.01278118 -0.01278111
|
|
|
|
Total force = 0.031307 Total SCF correction = 0.000001
|
|
|
|
Entering Dynamics: iteration = 95
|
|
time = 0.0919 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126735185 -0.126735202 -0.126735189
|
|
Si 0.126735185 0.126735202 0.126735189
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00018005 Ry
|
|
temperature = 18.95172309 K
|
|
Ekin + Etot (const) = -15.54395183 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 26.2 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 = 3.37E-13, avg # of iterations = 3.5
|
|
|
|
total cpu time spent up to now is 26.2 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-5.2227 6.6126 6.6126 6.8996
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0794 -0.9698 3.5693 3.6362
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0794 -0.9698 3.5693 3.6362
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0794 -0.9698 3.5693 3.6362
|
|
|
|
highest occupied level (ev): 6.8996
|
|
|
|
! total energy = -15.54421155 Ry
|
|
Harris-Foulkes estimate = -15.54421155 Ry
|
|
estimated scf accuracy < 2.1E-10 Ry
|
|
|
|
convergence has been achieved in 1 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01207930 0.01207944 0.01207934
|
|
atom 2 type 1 force = -0.01207930 -0.01207944 -0.01207934
|
|
|
|
Total force = 0.029588 Total SCF correction = 0.000000
|
|
|
|
Entering Dynamics: iteration = 96
|
|
time = 0.0929 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126611705 -0.126611726 -0.126611710
|
|
Si 0.126611705 0.126611726 0.126611710
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00025952 Ry
|
|
temperature = 27.31636855 K
|
|
Ekin + Etot (const) = -15.54395204 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 26.7 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 = 1.8
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.11E-12, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 26.7 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-5.2225 6.6193 6.6193 6.8858
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0754 -0.9733 3.5717 3.6337
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0754 -0.9733 3.5717 3.6337
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0754 -0.9733 3.5717 3.6337
|
|
|
|
highest occupied level (ev): 6.8858
|
|
|
|
! total energy = -15.54429953 Ry
|
|
Harris-Foulkes estimate = -15.54429953 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 = 0.01124944 0.01124959 0.01124948
|
|
atom 2 type 1 force = -0.01124944 -0.01124959 -0.01124948
|
|
|
|
Total force = 0.027556 Total SCF correction = 0.000001
|
|
|
|
Entering Dynamics: iteration = 97
|
|
time = 0.0939 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126470958 -0.126470982 -0.126470965
|
|
Si 0.126470958 0.126470982 0.126470965
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00034726 Ry
|
|
temperature = 36.55244271 K
|
|
Ekin + Etot (const) = -15.54395226 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 27.2 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 = 1.8
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.16E-11, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 27.2 secs
|
|
|
|
total energy = -15.54439214 Ry
|
|
Harris-Foulkes estimate = -15.54439216 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.15E-10, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 27.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-5.2223 6.6269 6.6269 6.8702
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0709 -0.9774 3.5744 3.6307
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0709 -0.9774 3.5744 3.6307
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0709 -0.9774 3.5744 3.6307
|
|
|
|
highest occupied level (ev): 6.8702
|
|
|
|
! total energy = -15.54439215 Ry
|
|
Harris-Foulkes estimate = -15.54439216 Ry
|
|
estimated scf accuracy < 9.6E-09 Ry
|
|
|
|
convergence has been achieved in 2 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.01029797 0.01029814 0.01029802
|
|
atom 2 type 1 force = -0.01029797 -0.01029814 -0.01029802
|
|
|
|
Total force = 0.025225 Total SCF correction = 0.000001
|
|
|
|
Entering Dynamics: iteration = 98
|
|
time = 0.0948 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126314405 -0.126314431 -0.126314412
|
|
Si 0.126314405 0.126314431 0.126314412
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00043964 Ry
|
|
temperature = 46.27609586 K
|
|
Ekin + Etot (const) = -15.54395250 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 27.7 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 = 1.8
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.46E-10, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 27.7 secs
|
|
|
|
total energy = -15.54448552 Ry
|
|
Harris-Foulkes estimate = -15.54448555 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.88E-10, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 27.7 secs
|
|
|
|
total energy = -15.54448554 Ry
|
|
Harris-Foulkes estimate = -15.54448554 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
iteration # 3 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.78E-10, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 27.7 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-5.2221 6.6354 6.6354 6.8528
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0658 -0.9820 3.5774 3.6275
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0658 -0.9819 3.5774 3.6275
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0658 -0.9819 3.5774 3.6275
|
|
|
|
highest occupied level (ev): 6.8528
|
|
|
|
! total energy = -15.54448554 Ry
|
|
Harris-Foulkes estimate = -15.54448554 Ry
|
|
estimated scf accuracy < 1.0E-12 Ry
|
|
|
|
convergence has been achieved in 3 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00923286 0.00923305 0.00923291
|
|
atom 2 type 1 force = -0.00923286 -0.00923305 -0.00923291
|
|
|
|
Total force = 0.022616 Total SCF correction = 0.000000
|
|
|
|
Entering Dynamics: iteration = 99
|
|
time = 0.0958 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.126143679 -0.126143708 -0.126143687
|
|
Si 0.126143679 0.126143708 0.126143687
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00053278 Ry
|
|
temperature = 56.07942647 K
|
|
Ekin + Etot (const) = -15.54395276 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 28.3 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 = 1.8
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.03E-10, avg # of iterations = 1.8
|
|
|
|
total cpu time spent up to now is 28.3 secs
|
|
|
|
total energy = -15.54457572 Ry
|
|
Harris-Foulkes estimate = -15.54457573 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 2 ecut= 8.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.28E-10, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 28.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
|
|
|
|
-5.2219 6.6447 6.6447 6.8339
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0602 -0.9870 3.5807 3.6241
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0602 -0.9870 3.5807 3.6241
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
|
|
|
|
-1.0602 -0.9870 3.5807 3.6241
|
|
|
|
highest occupied level (ev): 6.8339
|
|
|
|
! total energy = -15.54457572 Ry
|
|
Harris-Foulkes estimate = -15.54457573 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 = 0.00806303 0.00806324 0.00806309
|
|
atom 2 type 1 force = -0.00806303 -0.00806324 -0.00806309
|
|
|
|
Total force = 0.019751 Total SCF correction = 0.000001
|
|
|
|
Entering Dynamics: iteration = 100
|
|
time = 0.0968 pico-seconds
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Si -0.125960577 -0.125960608 -0.125960586
|
|
Si 0.125960577 0.125960608 0.125960586
|
|
|
|
|
|
kinetic energy (Ekin) = 0.00062272 Ry
|
|
temperature = 65.54669243 K
|
|
Ekin + Etot (const) = -15.54395300 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 = 0.00000013 cm^2/s
|
|
atom 2 D = 0.00000013 cm^2/s
|
|
|
|
< D > = 0.00000013 cm^2/s
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
init_run : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
electrons : 1.01s CPU 1.38s WALL ( 100 calls)
|
|
update_pot : 0.42s CPU 0.53s WALL ( 99 calls)
|
|
forces : 0.08s 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 : 0.82s CPU 0.96s WALL ( 304 calls)
|
|
sum_band : 0.08s CPU 0.12s WALL ( 304 calls)
|
|
v_of_rho : 0.04s CPU 0.06s WALL ( 306 calls)
|
|
mix_rho : 0.00s CPU 0.01s WALL ( 304 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.04s CPU 0.04s WALL ( 2836 calls)
|
|
cegterg : 0.74s CPU 0.87s WALL ( 1216 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 0.43s CPU 0.54s WALL ( 3754 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 2534 calls)
|
|
cdiaghg : 0.21s CPU 0.19s WALL ( 2962 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 0.43s CPU 0.53s WALL ( 3754 calls)
|
|
h_psi:calbec : 0.04s CPU 0.05s WALL ( 3754 calls)
|
|
vloc_psi : 0.36s CPU 0.45s WALL ( 3754 calls)
|
|
add_vuspsi : 0.01s CPU 0.02s WALL ( 3754 calls)
|
|
|
|
General routines
|
|
calbec : 0.04s CPU 0.08s WALL ( 5746 calls)
|
|
fft : 0.02s CPU 0.04s WALL ( 1619 calls)
|
|
fftw : 0.34s CPU 0.45s WALL ( 32370 calls)
|
|
davcio : 0.02s CPU 0.03s WALL ( 6780 calls)
|
|
|
|
Parallel routines
|
|
fft_scatter : 0.17s CPU 0.23s WALL ( 33989 calls)
|
|
|
|
PWSCF : 27.18s CPU 28.81s WALL
|
|
|
|
|
|
This run was terminated on: 14:49:34 6Dec2016
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|