2009-09-06 05:59:09 +08:00
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2010-08-30 19:50:20 +08:00
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Program CP v.4.2 starts on 30Aug2010 at 11:55:54
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2009-09-06 05:59:09 +08:00
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2010-08-30 19:50:20 +08:00
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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/wiki/index.php/Citing_Quantum-ESPRESSO
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2009-09-06 05:59:09 +08:00
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Job Title: MD Simulation
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Atomic Pseudopotentials Parameters
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----------------------------------
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Reading pseudopotential for specie # 1 from file :
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2010-03-21 18:43:00 +08:00
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/scratch/daily_test/espresso/pseudo/O.pz-rrkjus.UPF
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2009-09-06 05:59:09 +08:00
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file type is 20: UPF
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Reading pseudopotential for specie # 2 from file :
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2010-03-21 18:43:00 +08:00
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/scratch/daily_test/espresso/pseudo/Si.pz-rrkj.UPF
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2009-09-06 05:59:09 +08:00
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file type is 20: UPF
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Main Simulation Parameters (from input)
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---------------------------------------
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Restart Mode = 0 reset_counters
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Number of MD Steps = 100
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Print out every 10 MD Steps
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Reads from unit = 92
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Writes to unit = 93
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MD Simulation time step = 12.00
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Electronic fictitious mass (emass) = 700.00
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emass cut-off = 3.00
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Simulation Cell Parameters (from input)
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2010-08-30 19:50:20 +08:00
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external pressure = 1.00 [KBar]
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2009-09-06 05:59:09 +08:00
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wmass (calculated) = 49868.25 [AU]
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ibrav = 8
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alat = 9.28990000
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a1 = 9.28990000 0.00000000 0.00000000
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a2 = 0.00000000 16.09066419 0.00000000
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a3 = 0.00000000 0.00000000 10.21470954
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b1 = 0.10764379 0.00000000 0.00000000
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b2 = 0.00000000 0.06214784 0.00000000
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b3 = 0.00000000 0.00000000 0.09789804
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2010-03-21 18:43:00 +08:00
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omega = 1526.90153773
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2009-09-06 05:59:09 +08:00
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Energy Cut-offs
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---------------
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Ecutwfc = 20.0 Ry, Ecutrho = 150.0 Ry, Ecuts = 80.0 Ry
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Gcutwfc = 6.6 , Gcutrho = 18.1 Gcuts = 13.2
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modified kinetic energy functional, with parameters:
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ecutz = 150.0000 ecsig = 2.0000 ecfix = 16.00
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NOTA BENE: refg, mmx = 0.050000 6000
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Eigenvalues calculated without the kinetic term contribution
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Orthog. with lagrange multipliers : eps = 0.10E-07, max = 30
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Electron dynamics with newton equations
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Electron dynamics : the temperature is not controlled
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Electronic states
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-----------------
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Number of Electron = 96, of States = 48
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Occupation numbers :
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
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Exchange and correlations functionals
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-------------------------------------
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Using Local Density Approximation with
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Exchange functional: SLATER
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Correlation functional: PERDEW AND ZUNGER
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Exchange-correlation = SLA PZ NOGX NOGC (1100)
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2010-08-30 19:50:20 +08:00
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EXX-fraction = 0.00
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2009-09-06 05:59:09 +08:00
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Ions Simulation Parameters
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--------------------------
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Ions are allowed to move
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Ions dynamics with newton equations
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the temperature is computed for 54 degrees of freedom
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ion dynamics with fricp = 0.0000 and greasp = 1.0000
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Ionic position (from input)
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sorted by specie, and converted to real a.u. coordinates
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Species 1 atoms = 12 mass = 29166.22 (a.u.), 16.00 (amu) rcmax = 1.00 (a.u.)
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3.188294 14.832370 1.228830
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7.832315 6.787040 1.228830
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2.074435 5.995380 4.737583
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6.720314 14.042319 4.737583
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3.963071 11.269898 7.878606
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8.608021 3.222959 7.878606
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3.963071 4.819153 9.146251
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8.608021 12.864483 9.146251
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3.187365 1.256681 5.580296
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7.833244 9.302011 5.580296
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2.075364 10.092062 2.073586
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6.719385 2.046732 2.073586
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Species 2 atoms = 6 mass = 51040.88 (a.u.), 28.00 (amu) rcmax = 1.00 (a.u.)
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0.288916 8.045330 3.404563
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4.933866 0.000000 3.404563
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2.133890 12.277174 -0.041880
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6.778840 4.231844 -0.041880
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2.133890 3.813486 6.852027
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6.778840 11.858816 6.852027
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Ionic position will be re-read from restart file
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All atoms are allowed to move
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Ionic temperature control via nose thermostat
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ion dynamics with nose` temperature control:
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temperature required = 300.00000 (kelvin)
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NH chain length = 1
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active degrees of freedom = 54
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time steps per nose osc. = 516
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nose` frequency(es) = 6.667
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the requested type of NH chains is 0
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total number of thermostats used 1 0 0
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ionic degrees of freedom for each chain 54
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nose` mass(es) for chain 1 = 99946.828
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atom i (in sorted order) is assigned to this thermostat :
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1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
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Cell Dynamics Parameters (from STDIN)
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-------------------------------------
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internal stress tensor calculated
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Starting cell generated from CELLDM
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Cell parameters will be re-read from restart file
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Volume dynamics with newton equations
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cell parameters dynamics with nose` temp. control
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Constant PRESSURE Molecular dynamics:
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2010-08-30 19:50:20 +08:00
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External pressure (GPa) = 0.10
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2009-09-06 05:59:09 +08:00
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Volume mass = 49868.25
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cell dynamics with nose` temperature control:
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Kinetic energy required = 300.00000 (Kelvin)
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time steps per nose osc. = 400
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nose` frequency = 8.607 (THz)
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nose` mass(es) = 9993.391
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Verbosity: iprsta = 2
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Simulation dimensions initialization
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------------------------------------
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unit vectors of full simulation cell
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in real space: in reciprocal space (units 2pi/alat):
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1 9.2899 0.0000 0.0000 1.0000 0.0000 0.0000
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2 0.0000 16.0907 0.0000 0.0000 0.5773 0.0000
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3 0.0000 0.0000 10.2147 0.0000 0.0000 0.9095
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Stick Mesh
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----------
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nst = 892, nstw = 120, nsts = 476
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n.st n.stw n.sts n.g n.gw n.gs
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min 1783 239 951 47285 2305 18431
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max 1783 239 951 47285 2305 18431
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1783 239 951 47285 2305 18431
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Real Mesh
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---------
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Global Dimensions Local Dimensions Processor Grid
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.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
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40 64 40 40 64 40 1 1 1
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Array leading dimensions ( nr1x, nr2x, nr3x ) = 40 64 40
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Local number of cell to store the grid ( nnrx ) = 102400
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Number of x-y planes for each processors:
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nr3l = 40
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Smooth Real Mesh
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----------------
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Global Dimensions Local Dimensions Processor Grid
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.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
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27 45 30 27 45 30 1 1 1
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Array leading dimensions ( nr1x, nr2x, nr3x ) = 27 45 30
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Local number of cell to store the grid ( nnrx ) = 36450
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Number of x-y planes for each processors:
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nr3sl = 30
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Small Box Real Mesh
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-------------------
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Global Dimensions Local Dimensions Processor Grid
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.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
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24 24 24 24 24 24 1 1 1
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Array leading dimensions ( nr1x, nr2x, nr3x ) = 24 24 24
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Local number of cell to store the grid ( nnrx ) = 13824
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unit vectors of box grid cell
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in real space: in reciprocal space:
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5.5739 0.0000 0.0000 1.0000 0.0000 0.0000
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0.0000 6.0340 0.0000 0.0000 0.9238 0.0000
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0.0000 0.0000 6.1288 0.0000 0.0000 0.9095
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Reciprocal Space Mesh
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---------------------
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Large Mesh
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Global(ngmt) MinLocal MaxLocal Average
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23643 23643 23643 23643.00
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Smooth Mesh
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Global(ngst) MinLocal MaxLocal Average
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9216 9216 9216 9216.00
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Wave function Mesh
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Global(ngwt) MinLocal MaxLocal Average
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1153 1153 1153 1153.00
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Small box Mesh
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ngb = 3183 not distributed to processors
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System geometry initialization
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------------------------------
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Scaled positions from standard input
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O 0.343200E+00 0.921800E+00 0.120300E+00
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O 0.843100E+00 0.421800E+00 0.120300E+00
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O 0.223300E+00 0.372600E+00 0.463800E+00
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O 0.723400E+00 0.872700E+00 0.463800E+00
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O 0.426600E+00 0.700400E+00 0.771300E+00
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O 0.926600E+00 0.200300E+00 0.771300E+00
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O 0.426600E+00 0.299500E+00 0.895400E+00
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O 0.926600E+00 0.799500E+00 0.895400E+00
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O 0.343100E+00 0.781000E-01 0.546300E+00
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O 0.843200E+00 0.578100E+00 0.546300E+00
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O 0.223400E+00 0.627200E+00 0.203000E+00
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O 0.723300E+00 0.127200E+00 0.203000E+00
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Si 0.311000E-01 0.500000E+00 0.333300E+00
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Si 0.531100E+00 0.000000E+00 0.333300E+00
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Si 0.229700E+00 0.763000E+00 -0.410000E-02
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Si 0.729700E+00 0.263000E+00 -0.410000E-02
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Si 0.229700E+00 0.237000E+00 0.670800E+00
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Si 0.729700E+00 0.737000E+00 0.670800E+00
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ibrav = 8 cell parameters
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9.28990 0.00000 0.00000
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0.00000 16.09066 0.00000
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0.00000 0.00000 10.21471
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Pseudopotentials initialization
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-------------------------------
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nlinit nh(is), ngb, is, kkbeta, lmaxq = 8 3183 1
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865 3
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qqq
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-0.0987 0.4865 0.0000 0.0000
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0.4865 -2.1787 0.0000 0.0000
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0.0000 0.0000 0.2330 0.2950
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0.0000 0.0000 0.2950 0.3737
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Common initialization
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Specie: 1
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1 indv= 1 ang. mom= 0
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2 indv= 2 ang. mom= 0
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3 indv= 3 ang. mom= 1
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4 indv= 3 ang. mom= 1
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5 indv= 3 ang. mom= 1
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6 indv= 4 ang. mom= 1
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7 indv= 4 ang. mom= 1
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8 indv= 4 ang. mom= 1
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dion
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0.4817 -1.2813 0.0000 0.0000
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-1.2813 2.3075 0.0000 0.0000
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0.0000 0.0000 0.6338 0.8752
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0.0000 0.0000 0.8752 1.2039
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Specie: 2
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1 indv= 1 ang. mom= 0
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2 indv= 2 ang. mom= 1
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3 indv= 2 ang. mom= 1
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4 indv= 2 ang. mom= 1
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dion
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0.3001 0.0000
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0.0000 0.1270
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Short Legend and Physical Units in the Output
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---------------------------------------------
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NFI [int] - step index
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EKINC [HARTREE A.U.] - kinetic energy of the fictitious electronic dynamics
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TEMPH [K] - Temperature of the fictitious cell dynamics
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TEMP [K] - Ionic temperature
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ETOT [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian)
|
|
|
|
|
ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V )
|
|
|
|
|
ECONS [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell
|
|
|
|
|
ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian
|
|
|
|
|
|
|
|
|
|
|
2010-03-21 18:43:00 +08:00
|
|
|
reading restart file: /scratch/daily_test/espresso/tmp//sio2_92.save
|
2010-08-30 19:50:20 +08:00
|
|
|
restart file read in 0.025 sec.
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
|
2010-08-30 19:50:20 +08:00
|
|
|
formf: eself= 210.64152
|
2009-09-06 05:59:09 +08:00
|
|
|
formf: vps(g=0)= -0.0099256 rhops(g=0)= -0.0039295
|
|
|
|
|
formf: sum_g vps(g)= -2.2959144 sum_g rhops(g)= -0.5407261
|
|
|
|
|
formf: vps(g=0)= -0.0075483 rhops(g=0)= -0.0026197
|
|
|
|
|
formf: sum_g vps(g)= -0.5132699 sum_g rhops(g)= -0.3604841
|
|
|
|
|
Delta V(G=0): 0.197520Ry, 5.374779eV
|
|
|
|
|
|
2010-08-30 19:50:20 +08:00
|
|
|
formf: eself= 210.64152
|
2009-09-06 05:59:09 +08:00
|
|
|
formf: vps(g=0)= -0.0099256 rhops(g=0)= -0.0039295
|
|
|
|
|
formf: sum_g vps(g)= -2.2959144 sum_g rhops(g)= -0.5407261
|
|
|
|
|
formf: vps(g=0)= -0.0075483 rhops(g=0)= -0.0026197
|
|
|
|
|
formf: sum_g vps(g)= -0.5132699 sum_g rhops(g)= -0.3604841
|
|
|
|
|
Delta V(G=0): 0.197520Ry, 5.374779eV
|
|
|
|
|
|
|
|
|
|
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
2010-08-30 19:50:20 +08:00
|
|
|
1 0.00000 0.2 0.0 -212.15247 -212.14729 -212.14728 -212.14728 0.0000 0.0000 0.0000 0.0000
|
|
|
|
|
Delta V(G=0): 0.197526Ry, 5.374961eV
|
|
|
|
|
2 0.00000 2.0 0.0 -212.15250 -212.14731 -212.14728 -212.14728 0.0000 0.0000 0.0000 -0.0001
|
|
|
|
|
Delta V(G=0): 0.197539Ry, 5.375323eV
|
|
|
|
|
3 0.00000 5.4 0.0 -212.15255 -212.14736 -212.14728 -212.14728 0.0000 0.0000 0.0000 -0.0002
|
|
|
|
|
Delta V(G=0): 0.197559Ry, 5.375861eV
|
|
|
|
|
4 0.00000 10.5 0.0 -212.15263 -212.14744 -212.14728 -212.14728 0.0000 -0.0001 0.0000 -0.0004
|
|
|
|
|
Delta V(G=0): 0.197585Ry, 5.376574eV
|
|
|
|
|
5 0.00001 17.3 0.1 -212.15273 -212.14754 -212.14729 -212.14728 0.0000 -0.0001 0.0000 -0.0007
|
|
|
|
|
Delta V(G=0): 0.197618Ry, 5.377463eV
|
|
|
|
|
6 0.00001 25.8 0.1 -212.15286 -212.14767 -212.14729 -212.14728 0.0000 -0.0002 0.0000 -0.0011
|
|
|
|
|
Delta V(G=0): 0.197657Ry, 5.378530eV
|
|
|
|
|
7 0.00002 36.1 0.1 -212.15301 -212.14783 -212.14730 -212.14728 0.0000 -0.0002 0.0000 -0.0016
|
|
|
|
|
Delta V(G=0): 0.197703Ry, 5.379778eV
|
|
|
|
|
8 0.00002 48.4 0.2 -212.15319 -212.14801 -212.14730 -212.14728 0.0000 -0.0003 0.0000 -0.0021
|
|
|
|
|
Delta V(G=0): 0.197756Ry, 5.381211eV
|
|
|
|
|
9 0.00002 62.5 0.3 -212.15340 -212.14822 -212.14730 -212.14728 0.0000 -0.0004 -0.0001 -0.0027
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
* Physical Quantities at step: 10
|
2010-08-30 19:50:20 +08:00
|
|
|
Delta V(G=0): 0.197815Ry, 5.382827eV
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
from rhoofr: total integrated electronic density
|
|
|
|
|
in g-space = 96.000000 in r-space = 96.000000
|
|
|
|
|
|
|
|
|
|
|
2010-08-30 19:50:20 +08:00
|
|
|
total energy = -212.15363 Hartree a.u.
|
|
|
|
|
kinetic energy = 94.74999 Hartree a.u.
|
|
|
|
|
electrostatic energy = -198.18298 Hartree a.u.
|
|
|
|
|
esr = 0.42941 Hartree a.u.
|
2009-09-06 05:59:09 +08:00
|
|
|
eself = 210.64152 Hartree a.u.
|
2010-08-30 19:50:20 +08:00
|
|
|
pseudopotential energy = -96.21782 Hartree a.u.
|
|
|
|
|
n-l pseudopotential energy = 36.05657 Hartree a.u.
|
|
|
|
|
exchange-correlation energy = -48.55940 Hartree a.u.
|
2009-09-06 05:59:09 +08:00
|
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
|
|
|
|
|
|
-23.67 -23.20 -22.80 -22.34 -22.28 -22.25 -21.81 -21.79 -21.77 -21.75
|
2010-08-30 19:50:20 +08:00
|
|
|
-21.73 -21.72 -11.62 -11.56 -11.40 -10.74 -9.18 -8.72 -8.71 -8.68
|
|
|
|
|
-8.66 -8.47 -8.43 -7.78 -6.27 -6.13 -6.12 -6.04 -6.00 -5.74
|
2009-09-06 05:59:09 +08:00
|
|
|
-5.67 -5.30 -5.23 -4.85 -4.82 -4.47 -4.44 -4.41 -4.21 -4.08
|
|
|
|
|
-4.05 -4.01 -3.73 -3.67 -3.30 -3.29 -3.21 -3.03
|
|
|
|
|
|
2010-08-30 19:50:20 +08:00
|
|
|
Allocated memory (kb) = 91840
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
CELL_PARAMETERS
|
2010-08-30 19:50:20 +08:00
|
|
|
9.28817058 0.00001120 -0.00000437
|
|
|
|
|
0.00001941 16.08758925 -0.00068409
|
|
|
|
|
-0.00000481 -0.00043428 10.20328779
|
2009-09-06 05:59:09 +08:00
|
|
|
|
2010-08-30 19:50:20 +08:00
|
|
|
System Density [g/cm^3] : 2.6460
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
|
2010-08-30 19:50:20 +08:00
|
|
|
Center of mass square displacement (a.u.): 0.000029
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
Total stress (GPa)
|
2010-08-30 19:50:20 +08:00
|
|
|
-2.18926370 0.02699158 -0.00484551
|
|
|
|
|
0.02699157 -7.12582676 -1.04733995
|
|
|
|
|
-0.00484537 -1.04734015 -17.55287944
|
2009-09-06 05:59:09 +08:00
|
|
|
ATOMIC_POSITIONS
|
2010-08-30 19:50:20 +08:00
|
|
|
O 0.318796E+01 0.148294E+02 0.122735E+01
|
|
|
|
|
O 0.783113E+01 0.678569E+01 0.122758E+01
|
|
|
|
|
O 0.207349E+01 0.599440E+01 0.473219E+01
|
|
|
|
|
O 0.671853E+01 0.140397E+02 0.473201E+01
|
|
|
|
|
O 0.396287E+01 0.112669E+02 0.786886E+01
|
|
|
|
|
O 0.860695E+01 0.322152E+01 0.786909E+01
|
|
|
|
|
O 0.396287E+01 0.481797E+01 0.913657E+01
|
|
|
|
|
O 0.860696E+01 0.128618E+02 0.913635E+01
|
|
|
|
|
O 0.318701E+01 0.125612E+01 0.557375E+01
|
|
|
|
|
O 0.783201E+01 0.929994E+01 0.557355E+01
|
|
|
|
|
O 0.207447E+01 0.100897E+02 0.207079E+01
|
|
|
|
|
O 0.671764E+01 0.204591E+01 0.207099E+01
|
|
|
|
|
Si 0.288812E+00 0.804352E+01 0.340056E+01
|
|
|
|
|
Si 0.493288E+01 -0.241717E-03 0.340079E+01
|
|
|
|
|
Si 0.213339E+01 0.122748E+02 -0.419106E-01
|
|
|
|
|
Si 0.677747E+01 0.423096E+01 -0.417050E-01
|
|
|
|
|
Si 0.213337E+01 0.381229E+01 0.684400E+01
|
|
|
|
|
Si 0.677747E+01 0.118561E+02 0.684377E+01
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
ATOMIC_VELOCITIES
|
2010-08-30 19:50:20 +08:00
|
|
|
O 0.425329E-05 -0.412852E-06 0.512315E-05
|
|
|
|
|
O 0.468655E-05 0.126293E-06 0.545067E-05
|
|
|
|
|
O -0.976194E-05 0.830424E-05 0.115900E-05
|
|
|
|
|
O -0.955794E-05 0.721327E-05 0.191605E-05
|
|
|
|
|
O 0.932196E-05 -0.592959E-05 -0.111079E-04
|
|
|
|
|
O 0.919815E-05 -0.549844E-05 -0.107929E-04
|
|
|
|
|
O 0.928721E-05 0.613863E-05 0.119240E-04
|
|
|
|
|
O 0.932424E-05 0.602616E-05 0.119895E-04
|
|
|
|
|
O 0.415272E-05 0.760227E-06 -0.472832E-05
|
|
|
|
|
O 0.382321E-05 0.113747E-05 -0.439177E-05
|
|
|
|
|
O -0.896729E-05 -0.589855E-05 -0.350978E-05
|
|
|
|
|
O -0.864039E-05 -0.543840E-05 -0.373940E-05
|
|
|
|
|
Si -0.905518E-06 -0.724331E-06 0.317249E-06
|
|
|
|
|
Si -0.113736E-05 -0.415355E-06 0.581387E-06
|
|
|
|
|
Si -0.183973E-05 -0.113878E-05 0.446784E-05
|
|
|
|
|
Si -0.186017E-05 -0.154879E-05 0.431522E-05
|
|
|
|
|
Si -0.210032E-05 -0.233546E-06 -0.448941E-05
|
|
|
|
|
Si -0.193963E-05 0.330248E-06 -0.478786E-05
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Partial temperatures (for each ionic specie)
|
|
|
|
|
Species Temp (K) Mean Square Displacement (a.u.)
|
2010-08-30 19:50:20 +08:00
|
|
|
1 0.45 0.0000
|
2009-09-06 05:59:09 +08:00
|
|
|
2 0.09 0.0000
|
|
|
|
|
|
|
|
|
|
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
2010-08-30 19:50:20 +08:00
|
|
|
10 0.00002 78.4 0.3 -212.15363 -212.14845 -212.14731 -212.14728 0.0000 -0.0004 -0.0001 -0.0033
|
|
|
|
|
Delta V(G=0): 0.197881Ry, 5.384624eV
|
|
|
|
|
11 0.00003 96.0 0.4 -212.15389 -212.14871 -212.14731 -212.14728 0.0000 -0.0004 -0.0001 -0.0041
|
|
|
|
|
Delta V(G=0): 0.197954Ry, 5.386601eV
|
|
|
|
|
12 0.00004 115.2 0.5 -212.15418 -212.14901 -212.14732 -212.14729 0.0000 -0.0004 -0.0001 -0.0049
|
|
|
|
|
Delta V(G=0): 0.198033Ry, 5.388757eV
|
|
|
|
|
13 0.00005 136.2 0.5 -212.15450 -212.14932 -212.14734 -212.14729 0.0000 -0.0004 -0.0001 -0.0058
|
|
|
|
|
Delta V(G=0): 0.198119Ry, 5.391095eV
|
|
|
|
|
14 0.00006 159.4 0.6 -212.15485 -212.14967 -212.14735 -212.14729 0.0000 -0.0004 -0.0001 -0.0067
|
|
|
|
|
Delta V(G=0): 0.198212Ry, 5.393619eV
|
|
|
|
|
15 0.00006 184.7 0.7 -212.15522 -212.15005 -212.14735 -212.14729 0.0000 -0.0003 -0.0001 -0.0078
|
|
|
|
|
Delta V(G=0): 0.198312Ry, 5.396330eV
|
|
|
|
|
16 0.00006 212.3 0.8 -212.15562 -212.15045 -212.14736 -212.14729 0.0000 -0.0001 -0.0001 -0.0089
|
|
|
|
|
Delta V(G=0): 0.198418Ry, 5.399231eV
|
|
|
|
|
17 0.00007 241.8 0.9 -212.15606 -212.15089 -212.14736 -212.14729 0.0000 0.0001 -0.0001 -0.0100
|
|
|
|
|
Delta V(G=0): 0.198532Ry, 5.402321eV
|
|
|
|
|
18 0.00008 273.1 1.0 -212.15652 -212.15136 -212.14738 -212.14730 0.0000 0.0004 -0.0001 -0.0113
|
|
|
|
|
Delta V(G=0): 0.198652Ry, 5.405598eV
|
|
|
|
|
19 0.00009 306.2 1.2 -212.15702 -212.15186 -212.14739 -212.14730 0.0000 0.0008 -0.0001 -0.0126
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
* Physical Quantities at step: 20
|
2010-08-30 19:50:20 +08:00
|
|
|
Delta V(G=0): 0.198779Ry, 5.409061eV
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
from rhoofr: total integrated electronic density
|
|
|
|
|
in g-space = 96.000000 in r-space = 96.000000
|
|
|
|
|
|
|
|
|
|
|
2010-08-30 19:50:20 +08:00
|
|
|
total energy = -212.15754 Hartree a.u.
|
|
|
|
|
kinetic energy = 94.82525 Hartree a.u.
|
|
|
|
|
electrostatic energy = -198.18925 Hartree a.u.
|
|
|
|
|
esr = 0.43749 Hartree a.u.
|
2009-09-06 05:59:09 +08:00
|
|
|
eself = 210.64152 Hartree a.u.
|
2010-08-30 19:50:20 +08:00
|
|
|
pseudopotential energy = -96.29634 Hartree a.u.
|
|
|
|
|
n-l pseudopotential energy = 36.09195 Hartree a.u.
|
|
|
|
|
exchange-correlation energy = -48.58915 Hartree a.u.
|
2009-09-06 05:59:09 +08:00
|
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
|
|
|
|
|
|
-23.68 -23.20 -22.81 -22.33 -22.28 -22.24 -21.80 -21.78 -21.76 -21.74
|
2010-08-30 19:50:20 +08:00
|
|
|
-21.73 -21.72 -11.61 -11.55 -11.39 -10.74 -9.17 -8.72 -8.71 -8.68
|
|
|
|
|
-8.65 -8.47 -8.43 -7.78 -6.26 -6.13 -6.12 -6.04 -6.00 -5.73
|
2009-09-06 05:59:09 +08:00
|
|
|
-5.66 -5.29 -5.23 -4.84 -4.81 -4.47 -4.43 -4.40 -4.20 -4.08
|
2010-08-30 19:50:20 +08:00
|
|
|
-4.04 -3.99 -3.72 -3.66 -3.28 -3.28 -3.20 -3.01
|
2009-09-06 05:59:09 +08:00
|
|
|
|
2010-08-30 19:50:20 +08:00
|
|
|
Allocated memory (kb) = 91840
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
CELL_PARAMETERS
|
2010-08-30 19:50:20 +08:00
|
|
|
9.28273048 0.00004583 -0.00001716
|
|
|
|
|
0.00007938 16.07778661 -0.00290619
|
|
|
|
|
-0.00001887 -0.00184495 10.16594707
|
2009-09-06 05:59:09 +08:00
|
|
|
|
2010-08-30 19:50:20 +08:00
|
|
|
System Density [g/cm^3] : 2.6589
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
|
2010-08-30 19:50:20 +08:00
|
|
|
Center of mass square displacement (a.u.): 0.000524
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
Total stress (GPa)
|
2010-08-30 19:50:20 +08:00
|
|
|
-1.94133202 0.01586531 -0.00354958
|
|
|
|
|
0.01586531 -6.75773172 -1.07178544
|
|
|
|
|
-0.00354956 -1.07178542 -18.48922440
|
2009-09-06 05:59:09 +08:00
|
|
|
ATOMIC_POSITIONS
|
2010-08-30 19:50:20 +08:00
|
|
|
O 0.318683E+01 0.148201E+02 0.122241E+01
|
|
|
|
|
O 0.782735E+01 0.678133E+01 0.122340E+01
|
|
|
|
|
O 0.207057E+01 0.599122E+01 0.471454E+01
|
|
|
|
|
O 0.671294E+01 0.140315E+02 0.471378E+01
|
|
|
|
|
O 0.396223E+01 0.112572E+02 0.783704E+01
|
|
|
|
|
O 0.860355E+01 0.321688E+01 0.783803E+01
|
|
|
|
|
O 0.396220E+01 0.481421E+01 0.910487E+01
|
|
|
|
|
O 0.860360E+01 0.128531E+02 0.910396E+01
|
|
|
|
|
O 0.318584E+01 0.125431E+01 0.555245E+01
|
|
|
|
|
O 0.782807E+01 0.929333E+01 0.555159E+01
|
|
|
|
|
O 0.207170E+01 0.100820E+02 0.206171E+01
|
|
|
|
|
O 0.671218E+01 0.204325E+01 0.206258E+01
|
|
|
|
|
Si 0.288519E+00 0.803776E+01 0.338746E+01
|
|
|
|
|
Si 0.492981E+01 -0.102397E-02 0.338843E+01
|
|
|
|
|
Si 0.213184E+01 0.122671E+02 -0.420394E-01
|
|
|
|
|
Si 0.677318E+01 0.422818E+01 -0.411623E-01
|
|
|
|
|
Si 0.213174E+01 0.380844E+01 0.681782E+01
|
|
|
|
|
Si 0.677317E+01 0.118475E+02 0.681682E+01
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
ATOMIC_VELOCITIES
|
2010-08-30 19:50:20 +08:00
|
|
|
O 0.730252E-05 -0.121395E-05 0.876677E-05
|
|
|
|
|
O 0.810370E-05 -0.335023E-06 0.936685E-05
|
|
|
|
|
O -0.183819E-04 0.165019E-04 0.208902E-05
|
|
|
|
|
O -0.180213E-04 0.144240E-04 0.343026E-05
|
|
|
|
|
O 0.181762E-04 -0.124960E-04 -0.228237E-04
|
|
|
|
|
O 0.179954E-04 -0.117269E-04 -0.222091E-04
|
|
|
|
|
O 0.180667E-04 0.129771E-04 0.243367E-04
|
|
|
|
|
O 0.181702E-04 0.127045E-04 0.245383E-04
|
|
|
|
|
O 0.716061E-05 0.198113E-05 -0.794896E-05
|
|
|
|
|
O 0.646083E-05 0.268347E-05 -0.736226E-05
|
|
|
|
|
O -0.169917E-04 -0.120276E-04 -0.654852E-05
|
|
|
|
|
O -0.164330E-04 -0.112599E-04 -0.687859E-05
|
|
|
|
|
Si -0.121063E-05 -0.130437E-05 0.549283E-06
|
|
|
|
|
Si -0.164367E-05 -0.784822E-06 0.104451E-05
|
|
|
|
|
Si -0.360840E-05 -0.191234E-05 0.872797E-05
|
|
|
|
|
Si -0.365088E-05 -0.261911E-05 0.844127E-05
|
|
|
|
|
Si -0.412985E-05 -0.687612E-06 -0.874232E-05
|
|
|
|
|
Si -0.381845E-05 0.329592E-06 -0.931028E-05
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Partial temperatures (for each ionic specie)
|
|
|
|
|
Species Temp (K) Mean Square Displacement (a.u.)
|
2010-08-30 19:50:20 +08:00
|
|
|
1 1.72 0.0002
|
|
|
|
|
2 0.35 0.0002
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
2010-08-30 19:50:20 +08:00
|
|
|
20 0.00011 341.1 1.3 -212.15754 -212.15239 -212.14742 -212.14730 0.0000 0.0013 -0.0001 -0.0140
|
|
|
|
|
Delta V(G=0): 0.198913Ry, 5.412711eV
|
|
|
|
|
21 0.00012 378.3 1.4 -212.15810 -212.15295 -212.14744 -212.14730 0.0001 0.0019 -0.0001 -0.0155
|
|
|
|
|
Delta V(G=0): 0.199055Ry, 5.416553eV
|
|
|
|
|
22 0.00013 417.9 1.5 -212.15869 -212.15354 -212.14746 -212.14730 0.0001 0.0027 -0.0001 -0.0171
|
|
|
|
|
Delta V(G=0): 0.199203Ry, 5.420588eV
|
|
|
|
|
23 0.00014 460.0 1.6 -212.15932 -212.15417 -212.14748 -212.14730 0.0001 0.0036 -0.0001 -0.0187
|
|
|
|
|
Delta V(G=0): 0.199358Ry, 5.424819eV
|
|
|
|
|
24 0.00014 504.3 1.8 -212.16001 -212.15487 -212.14753 -212.14734 0.0001 0.0046 -0.0001 -0.0204
|
|
|
|
|
Delta V(G=0): 0.199521Ry, 5.429246eV
|
|
|
|
|
25 0.00015 550.5 1.9 -212.16071 -212.15557 -212.14756 -212.14735 0.0001 0.0058 -0.0002 -0.0221
|
|
|
|
|
Delta V(G=0): 0.199691Ry, 5.433866eV
|
|
|
|
|
26 0.00017 598.4 2.0 -212.16144 -212.15630 -212.14760 -212.14736 0.0001 0.0072 -0.0002 -0.0240
|
|
|
|
|
Delta V(G=0): 0.199868Ry, 5.438678eV
|
|
|
|
|
27 0.00019 648.0 2.2 -212.16224 -212.15711 -212.14769 -212.14739 0.0001 0.0088 -0.0002 -0.0259
|
|
|
|
|
Delta V(G=0): 0.200052Ry, 5.443684eV
|
|
|
|
|
28 0.00021 699.7 2.3 -212.16303 -212.15791 -212.14774 -212.14739 0.0002 0.0107 -0.0002 -0.0279
|
|
|
|
|
Delta V(G=0): 0.200243Ry, 5.448885eV
|
|
|
|
|
29 0.00022 753.7 2.4 -212.16387 -212.15875 -212.14780 -212.14740 0.0002 0.0128 -0.0002 -0.0300
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
* Physical Quantities at step: 30
|
2010-08-30 19:50:20 +08:00
|
|
|
Delta V(G=0): 0.200441Ry, 5.454282eV
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
from rhoofr: total integrated electronic density
|
|
|
|
|
in g-space = 96.000000 in r-space = 96.000000
|
|
|
|
|
|
|
|
|
|
|
2010-08-30 19:50:20 +08:00
|
|
|
total energy = -212.16474 Hartree a.u.
|
|
|
|
|
kinetic energy = 94.95329 Hartree a.u.
|
|
|
|
|
electrostatic energy = -198.19964 Hartree a.u.
|
|
|
|
|
esr = 0.45148 Hartree a.u.
|
2009-09-06 05:59:09 +08:00
|
|
|
eself = 210.64152 Hartree a.u.
|
2010-08-30 19:50:20 +08:00
|
|
|
pseudopotential energy = -96.42969 Hartree a.u.
|
|
|
|
|
n-l pseudopotential energy = 36.15121 Hartree a.u.
|
|
|
|
|
exchange-correlation energy = -48.63990 Hartree a.u.
|
2009-09-06 05:59:09 +08:00
|
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
|
|
2010-08-30 19:50:20 +08:00
|
|
|
-23.69 -23.21 -22.82 -22.33 -22.28 -22.23 -21.79 -21.77 -21.75 -21.73
|
|
|
|
|
-21.72 -21.71 -11.61 -11.54 -11.37 -10.73 -9.17 -8.72 -8.71 -8.67
|
2009-09-06 05:59:09 +08:00
|
|
|
-8.64 -8.48 -8.43 -7.77 -6.25 -6.13 -6.11 -6.03 -6.00 -5.73
|
2010-08-30 19:50:20 +08:00
|
|
|
-5.65 -5.28 -5.22 -4.83 -4.81 -4.46 -4.43 -4.39 -4.18 -4.07
|
|
|
|
|
-4.03 -3.97 -3.71 -3.64 -3.26 -3.26 -3.18 -2.98
|
2009-09-06 05:59:09 +08:00
|
|
|
|
2010-08-30 19:50:20 +08:00
|
|
|
Allocated memory (kb) = 91840
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
CELL_PARAMETERS
|
2010-08-30 19:50:20 +08:00
|
|
|
9.27394457 0.00009527 -0.00003591
|
|
|
|
|
0.00016501 16.06157847 -0.00672500
|
|
|
|
|
-0.00003951 -0.00426959 10.10139696
|
2009-09-06 05:59:09 +08:00
|
|
|
|
2010-08-30 19:50:20 +08:00
|
|
|
System Density [g/cm^3] : 2.6812
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
|
2010-08-30 19:50:20 +08:00
|
|
|
Center of mass square displacement (a.u.): 0.002809
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
Total stress (GPa)
|
2010-08-30 19:50:20 +08:00
|
|
|
-1.69659282 0.00477489 -0.00268106
|
|
|
|
|
0.00477489 -6.29414270 -1.15067466
|
|
|
|
|
-0.00268104 -1.15067467 -20.48147265
|
2009-09-06 05:59:09 +08:00
|
|
|
ATOMIC_POSITIONS
|
2010-08-30 19:50:20 +08:00
|
|
|
O 0.318480E+01 0.148045E+02 0.121351E+01
|
|
|
|
|
O 0.782100E+01 0.677400E+01 0.121578E+01
|
|
|
|
|
O 0.206603E+01 0.598586E+01 0.468396E+01
|
|
|
|
|
O 0.670406E+01 0.140178E+02 0.468216E+01
|
|
|
|
|
O 0.396113E+01 0.112410E+02 0.778209E+01
|
|
|
|
|
O 0.859800E+01 0.320894E+01 0.778437E+01
|
|
|
|
|
O 0.396105E+01 0.480798E+01 0.905001E+01
|
|
|
|
|
O 0.859809E+01 0.128388E+02 0.904790E+01
|
|
|
|
|
O 0.318373E+01 0.125133E+01 0.551601E+01
|
|
|
|
|
O 0.782150E+01 0.928239E+01 0.551401E+01
|
|
|
|
|
O 0.206735E+01 0.100693E+02 0.204619E+01
|
|
|
|
|
O 0.670351E+01 0.203877E+01 0.204822E+01
|
|
|
|
|
Si 0.288172E+00 0.802821E+01 0.336480E+01
|
|
|
|
|
Si 0.492498E+01 -0.236114E-02 0.336705E+01
|
|
|
|
|
Si 0.212934E+01 0.122546E+02 -0.423826E-01
|
|
|
|
|
Si 0.676626E+01 0.422367E+01 -0.403423E-01
|
|
|
|
|
Si 0.212913E+01 0.380192E+01 0.677269E+01
|
|
|
|
|
Si 0.676623E+01 0.118331E+02 0.677039E+01
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
ATOMIC_VELOCITIES
|
2010-08-30 19:50:20 +08:00
|
|
|
O 0.772708E-05 -0.276967E-05 0.913879E-05
|
|
|
|
|
O 0.870287E-05 -0.172308E-05 0.981019E-05
|
|
|
|
|
O -0.243191E-04 0.239661E-04 0.228232E-05
|
|
|
|
|
O -0.239995E-04 0.213696E-04 0.393474E-05
|
|
|
|
|
O 0.253262E-04 -0.200826E-04 -0.353862E-04
|
|
|
|
|
O 0.250872E-04 -0.190077E-04 -0.345330E-04
|
|
|
|
|
O 0.248938E-04 0.207136E-04 0.373572E-04
|
|
|
|
|
O 0.250858E-04 0.204050E-04 0.376791E-04
|
|
|
|
|
O 0.752849E-05 0.384560E-05 -0.778330E-05
|
|
|
|
|
O 0.662824E-05 0.477579E-05 -0.695552E-05
|
|
|
|
|
O -0.227060E-04 -0.183391E-04 -0.816436E-05
|
|
|
|
|
O -0.218697E-04 -0.173583E-04 -0.852303E-05
|
|
|
|
|
Si -0.170820E-07 -0.158556E-05 0.609574E-06
|
|
|
|
|
Si -0.505761E-06 -0.101699E-05 0.127132E-05
|
|
|
|
|
Si -0.505322E-05 -0.182828E-05 0.120159E-04
|
|
|
|
|
Si -0.507897E-05 -0.260972E-05 0.116654E-04
|
|
|
|
|
Si -0.579452E-05 -0.163458E-05 -0.120904E-04
|
|
|
|
|
Si -0.531350E-05 -0.350665E-06 -0.128185E-04
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Partial temperatures (for each ionic specie)
|
|
|
|
|
Species Temp (K) Mean Square Displacement (a.u.)
|
2010-08-30 19:50:20 +08:00
|
|
|
1 3.57 0.0012
|
|
|
|
|
2 0.65 0.0013
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
2010-08-30 19:50:20 +08:00
|
|
|
30 0.00023 810.0 2.6 -212.16474 -212.15962 -212.14786 -212.14740 0.0002 0.0152 -0.0002 -0.0321
|
|
|
|
|
Delta V(G=0): 0.200647Ry, 5.459877eV
|
|
|
|
|
31 0.00024 868.2 2.7 -212.16564 -212.16053 -212.14793 -212.14741 0.0002 0.0179 -0.0002 -0.0343
|
|
|
|
|
Delta V(G=0): 0.200860Ry, 5.465670eV
|
|
|
|
|
32 0.00025 927.9 2.9 -212.16658 -212.16147 -212.14800 -212.14741 0.0003 0.0209 -0.0002 -0.0366
|
|
|
|
|
Delta V(G=0): 0.201080Ry, 5.471657eV
|
|
|
|
|
33 0.00026 988.7 3.0 -212.16755 -212.16245 -212.14810 -212.14740 0.0003 0.0242 -0.0002 -0.0390
|
|
|
|
|
Delta V(G=0): 0.201307Ry, 5.477835eV
|
|
|
|
|
34 0.00029 1050.5 3.2 -212.16855 -212.16345 -212.14821 -212.14739 0.0003 0.0279 -0.0002 -0.0414
|
|
|
|
|
Delta V(G=0): 0.201541Ry, 5.484205eV
|
|
|
|
|
35 0.00031 1113.5 3.3 -212.16958 -212.16450 -212.14834 -212.14739 0.0004 0.0320 -0.0002 -0.0439
|
|
|
|
|
Delta V(G=0): 0.201782Ry, 5.490765eV
|
|
|
|
|
36 0.00032 1178.0 3.5 -212.17065 -212.16557 -212.14849 -212.14738 0.0004 0.0364 -0.0002 -0.0465
|
|
|
|
|
Delta V(G=0): 0.202030Ry, 5.497515eV
|
|
|
|
|
37 0.00033 1243.5 3.7 -212.17175 -212.16668 -212.14864 -212.14738 0.0004 0.0414 -0.0002 -0.0491
|
|
|
|
|
Delta V(G=0): 0.202285Ry, 5.504455eV
|
|
|
|
|
38 0.00034 1309.7 3.8 -212.17289 -212.16782 -212.14883 -212.14738 0.0005 0.0467 -0.0002 -0.0518
|
|
|
|
|
Delta V(G=0): 0.202547Ry, 5.511580eV
|
|
|
|
|
39 0.00035 1375.7 4.0 -212.17406 -212.16900 -212.14905 -212.14738 0.0005 0.0526 -0.0002 -0.0546
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
* Physical Quantities at step: 40
|
2010-08-30 19:50:20 +08:00
|
|
|
Delta V(G=0): 0.202815Ry, 5.518885eV
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
from rhoofr: total integrated electronic density
|
|
|
|
|
in g-space = 96.000000 in r-space = 96.000000
|
|
|
|
|
|
|
|
|
|
|
2010-08-30 19:50:20 +08:00
|
|
|
total energy = -212.17526 Hartree a.u.
|
|
|
|
|
kinetic energy = 95.13696 Hartree a.u.
|
|
|
|
|
electrostatic energy = -198.21375 Hartree a.u.
|
|
|
|
|
esr = 0.47155 Hartree a.u.
|
2009-09-06 05:59:09 +08:00
|
|
|
eself = 210.64152 Hartree a.u.
|
2010-08-30 19:50:20 +08:00
|
|
|
pseudopotential energy = -96.63000 Hartree a.u.
|
|
|
|
|
n-l pseudopotential energy = 36.24418 Hartree a.u.
|
|
|
|
|
exchange-correlation energy = -48.71265 Hartree a.u.
|
2009-09-06 05:59:09 +08:00
|
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
|
|
2010-08-30 19:50:20 +08:00
|
|
|
-23.71 -23.21 -22.84 -22.31 -22.27 -22.21 -21.78 -21.75 -21.74 -21.72
|
|
|
|
|
-21.70 -21.70 -11.59 -11.52 -11.35 -10.72 -9.15 -8.73 -8.70 -8.66
|
|
|
|
|
-8.62 -8.48 -8.42 -7.76 -6.24 -6.13 -6.11 -6.02 -6.01 -5.72
|
|
|
|
|
-5.64 -5.27 -5.21 -4.82 -4.80 -4.44 -4.41 -4.38 -4.15 -4.06
|
|
|
|
|
-4.00 -3.93 -3.68 -3.61 -3.24 -3.22 -3.14 -2.93
|
2009-09-06 05:59:09 +08:00
|
|
|
|
2010-08-30 19:50:20 +08:00
|
|
|
Allocated memory (kb) = 91840
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
CELL_PARAMETERS
|
2010-08-30 19:50:20 +08:00
|
|
|
9.26241776 0.00014757 -0.00005681
|
|
|
|
|
0.00025561 16.03953899 -0.01224383
|
|
|
|
|
-0.00006259 -0.00777471 10.00931377
|
2009-09-06 05:59:09 +08:00
|
|
|
|
2010-08-30 19:50:20 +08:00
|
|
|
System Density [g/cm^3] : 2.7129
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
|
2010-08-30 19:50:20 +08:00
|
|
|
Center of mass square displacement (a.u.): 0.009170
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
Total stress (GPa)
|
2010-08-30 19:50:20 +08:00
|
|
|
-0.92916073 -0.01450915 0.00281158
|
|
|
|
|
-0.01450915 -5.27008815 -1.23395314
|
|
|
|
|
0.00281157 -1.23395314 -21.15416211
|
2009-09-06 05:59:09 +08:00
|
|
|
ATOMIC_POSITIONS
|
2010-08-30 19:50:20 +08:00
|
|
|
O 0.318163E+01 0.147830E+02 0.120002E+01
|
|
|
|
|
O 0.781217E+01 0.676375E+01 0.120410E+01
|
|
|
|
|
O 0.206041E+01 0.597837E+01 0.464017E+01
|
|
|
|
|
O 0.669274E+01 0.139990E+02 0.463680E+01
|
|
|
|
|
O 0.395958E+01 0.112185E+02 0.770362E+01
|
|
|
|
|
O 0.859063E+01 0.319756E+01 0.770775E+01
|
|
|
|
|
O 0.395940E+01 0.479949E+01 0.897171E+01
|
|
|
|
|
O 0.859073E+01 0.128193E+02 0.896789E+01
|
|
|
|
|
O 0.318049E+01 0.124725E+01 0.546479E+01
|
|
|
|
|
O 0.781241E+01 0.926745E+01 0.546114E+01
|
|
|
|
|
O 0.206194E+01 0.100518E+02 0.202434E+01
|
|
|
|
|
O 0.669241E+01 0.203245E+01 0.202807E+01
|
|
|
|
|
Si 0.288014E+00 0.801517E+01 0.333242E+01
|
|
|
|
|
Si 0.491898E+01 -0.427765E-02 0.333649E+01
|
|
|
|
|
Si 0.212605E+01 0.122376E+02 -0.431542E-01
|
|
|
|
|
Si 0.675717E+01 0.421772E+01 -0.394147E-01
|
|
|
|
|
Si 0.212570E+01 0.379273E+01 0.670853E+01
|
|
|
|
|
Si 0.675713E+01 0.118131E+02 0.670438E+01
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
ATOMIC_VELOCITIES
|
2010-08-30 19:50:20 +08:00
|
|
|
O 0.389391E-05 -0.528942E-05 0.402946E-05
|
|
|
|
|
O 0.493647E-05 -0.441811E-05 0.455203E-05
|
|
|
|
|
O -0.258143E-04 0.304150E-04 0.139322E-05
|
|
|
|
|
O -0.256992E-04 0.279549E-04 0.292934E-05
|
|
|
|
|
O 0.300357E-04 -0.291856E-04 -0.492147E-04
|
|
|
|
|
O 0.298558E-04 -0.279224E-04 -0.482072E-04
|
|
|
|
|
O 0.291844E-04 0.299055E-04 0.512022E-04
|
|
|
|
|
O 0.294339E-04 0.295485E-04 0.517111E-04
|
|
|
|
|
O 0.374588E-05 0.656132E-05 -0.200653E-05
|
|
|
|
|
O 0.274648E-05 0.762052E-05 -0.113704E-05
|
|
|
|
|
O -0.243781E-04 -0.247913E-04 -0.756745E-05
|
|
|
|
|
O -0.235136E-04 -0.239112E-04 -0.779915E-05
|
|
|
|
|
Si 0.354687E-05 -0.145233E-05 0.476364E-06
|
|
|
|
|
Si 0.315695E-05 -0.103793E-05 0.118583E-05
|
|
|
|
|
Si -0.629510E-05 -0.462335E-06 0.136179E-04
|
|
|
|
|
Si -0.630343E-05 -0.105171E-05 0.132729E-04
|
|
|
|
|
Si -0.719051E-05 -0.335396E-05 -0.139079E-04
|
|
|
|
|
Si -0.658756E-05 -0.206331E-05 -0.145796E-04
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Partial temperatures (for each ionic specie)
|
|
|
|
|
Species Temp (K) Mean Square Displacement (a.u.)
|
2010-08-30 19:50:20 +08:00
|
|
|
1 5.81 0.0038
|
|
|
|
|
2 0.88 0.0042
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
2010-08-30 19:50:20 +08:00
|
|
|
40 0.00037 1441.2 4.2 -212.17526 -212.17020 -212.14931 -212.14738 0.0006 0.0590 -0.0002 -0.0575
|
|
|
|
|
Delta V(G=0): 0.203090Ry, 5.526367eV
|
|
|
|
|
41 0.00039 1506.1 4.3 -212.17648 -212.17143 -212.14960 -212.14738 0.0006 0.0659 -0.0002 -0.0604
|
|
|
|
|
Delta V(G=0): 0.203371Ry, 5.534020eV
|
|
|
|
|
42 0.00040 1570.4 4.5 -212.17773 -212.17269 -212.14993 -212.14739 0.0006 0.0734 -0.0003 -0.0634
|
|
|
|
|
Delta V(G=0): 0.203659Ry, 5.541841eV
|
|
|
|
|
43 0.00042 1633.9 4.7 -212.17900 -212.17397 -212.15028 -212.14740 0.0007 0.0815 -0.0003 -0.0665
|
|
|
|
|
Delta V(G=0): 0.203952Ry, 5.549827eV
|
|
|
|
|
44 0.00042 1696.0 4.9 -212.18028 -212.17526 -212.15067 -212.14740 0.0007 0.0901 -0.0003 -0.0697
|
|
|
|
|
Delta V(G=0): 0.204252Ry, 5.557971eV
|
|
|
|
|
45 0.00043 1756.0 5.1 -212.18158 -212.17656 -212.15110 -212.14739 0.0008 0.0995 -0.0003 -0.0729
|
|
|
|
|
Delta V(G=0): 0.204557Ry, 5.566267eV
|
|
|
|
|
46 0.00045 1813.1 5.3 -212.18288 -212.17787 -212.15158 -212.14739 0.0009 0.1094 -0.0003 -0.0762
|
|
|
|
|
Delta V(G=0): 0.204867Ry, 5.574705eV
|
|
|
|
|
47 0.00046 1867.3 5.5 -212.18419 -212.17919 -212.15211 -212.14738 0.0009 0.1201 -0.0003 -0.0796
|
|
|
|
|
Delta V(G=0): 0.205182Ry, 5.583278eV
|
|
|
|
|
48 0.00048 1918.3 5.7 -212.18549 -212.18049 -212.15266 -212.14736 0.0010 0.1314 -0.0003 -0.0831
|
|
|
|
|
Delta V(G=0): 0.205501Ry, 5.591977eV
|
|
|
|
|
49 0.00048 1966.1 6.0 -212.18679 -212.18180 -212.15327 -212.14734 0.0010 0.1435 -0.0003 -0.0866
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
* Physical Quantities at step: 50
|
2010-08-30 19:50:20 +08:00
|
|
|
Delta V(G=0): 0.205825Ry, 5.600796eV
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
from rhoofr: total integrated electronic density
|
|
|
|
|
in g-space = 96.000000 in r-space = 96.000000
|
|
|
|
|
|
|
|
|
|
|
2010-08-30 19:50:20 +08:00
|
|
|
total energy = -212.18810 Hartree a.u.
|
|
|
|
|
kinetic energy = 95.35702 Hartree a.u.
|
|
|
|
|
electrostatic energy = -198.23124 Hartree a.u.
|
|
|
|
|
esr = 0.49703 Hartree a.u.
|
2009-09-06 05:59:09 +08:00
|
|
|
eself = 210.64152 Hartree a.u.
|
2010-08-30 19:50:20 +08:00
|
|
|
pseudopotential energy = -96.87359 Hartree a.u.
|
|
|
|
|
n-l pseudopotential energy = 36.36017 Hartree a.u.
|
|
|
|
|
exchange-correlation energy = -48.80046 Hartree a.u.
|
2009-09-06 05:59:09 +08:00
|
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
|
|
2010-08-30 19:50:20 +08:00
|
|
|
-23.73 -23.21 -22.86 -22.30 -22.26 -22.18 -21.76 -21.73 -21.72 -21.71
|
|
|
|
|
-21.68 -21.66 -11.58 -11.49 -11.32 -10.71 -9.14 -8.73 -8.69 -8.64
|
|
|
|
|
-8.60 -8.48 -8.42 -7.74 -6.22 -6.13 -6.11 -6.02 -6.01 -5.71
|
|
|
|
|
-5.61 -5.25 -5.19 -4.80 -4.78 -4.42 -4.40 -4.36 -4.11 -4.04
|
|
|
|
|
-3.97 -3.89 -3.65 -3.58 -3.21 -3.17 -3.10 -2.87
|
2009-09-06 05:59:09 +08:00
|
|
|
|
2010-08-30 19:50:20 +08:00
|
|
|
Allocated memory (kb) = 91840
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
CELL_PARAMETERS
|
2010-08-30 19:50:20 +08:00
|
|
|
9.24913658 0.00018762 -0.00007502
|
|
|
|
|
0.00032500 16.01255795 -0.01959980
|
|
|
|
|
-0.00008292 -0.01244845 9.89374376
|
2009-09-06 05:59:09 +08:00
|
|
|
|
2010-08-30 19:50:20 +08:00
|
|
|
System Density [g/cm^3] : 2.7532
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
|
2010-08-30 19:50:20 +08:00
|
|
|
Center of mass square displacement (a.u.): 0.022332
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
Total stress (GPa)
|
2010-08-30 19:50:20 +08:00
|
|
|
-0.04511884 -0.02950353 0.00496287
|
|
|
|
|
-0.02950353 -4.09217819 -1.33015292
|
|
|
|
|
0.00496287 -1.33015293 -19.90322326
|
2009-09-06 05:59:09 +08:00
|
|
|
ATOMIC_POSITIONS
|
2010-08-30 19:50:20 +08:00
|
|
|
O 0.317709E+01 0.147565E+02 0.118160E+01
|
|
|
|
|
O 0.780108E+01 0.675082E+01 0.118805E+01
|
|
|
|
|
O 0.205456E+01 0.596889E+01 0.458481E+01
|
|
|
|
|
O 0.668026E+01 0.139758E+02 0.457924E+01
|
|
|
|
|
O 0.395763E+01 0.111898E+02 0.760455E+01
|
|
|
|
|
O 0.858201E+01 0.318260E+01 0.761113E+01
|
|
|
|
|
O 0.395729E+01 0.478904E+01 0.887368E+01
|
|
|
|
|
O 0.858204E+01 0.127953E+02 0.886759E+01
|
|
|
|
|
O 0.317590E+01 0.124210E+01 0.540176E+01
|
|
|
|
|
O 0.780107E+01 0.924897E+01 0.539585E+01
|
|
|
|
|
O 0.205623E+01 0.100300E+02 0.199728E+01
|
|
|
|
|
O 0.668014E+01 0.202430E+01 0.200333E+01
|
|
|
|
|
Si 0.288418E+00 0.799908E+01 0.329160E+01
|
|
|
|
|
Si 0.491269E+01 -0.680573E-02 0.329808E+01
|
|
|
|
|
Si 0.212221E+01 0.122172E+02 -0.446929E-01
|
|
|
|
|
Si 0.674667E+01 0.421076E+01 -0.386617E-01
|
|
|
|
|
Si 0.212171E+01 0.378087E+01 0.662829E+01
|
|
|
|
|
Si 0.674660E+01 0.117879E+02 0.662173E+01
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
ATOMIC_VELOCITIES
|
2010-08-30 19:50:20 +08:00
|
|
|
O -0.512594E-05 -0.804753E-05 -0.814503E-05
|
|
|
|
|
O -0.427484E-05 -0.767107E-05 -0.802369E-05
|
|
|
|
|
O -0.214857E-04 0.357286E-04 -0.179938E-05
|
|
|
|
|
O -0.217391E-04 0.339722E-04 -0.845379E-06
|
|
|
|
|
O 0.314657E-04 -0.400250E-04 -0.647376E-04
|
|
|
|
|
O 0.313378E-04 -0.387528E-04 -0.636983E-04
|
|
|
|
|
O 0.299380E-04 0.407735E-04 0.664056E-04
|
|
|
|
|
O 0.302504E-04 0.405080E-04 0.670911E-04
|
|
|
|
|
O -0.506280E-05 0.933122E-05 0.107398E-04
|
|
|
|
|
O -0.603039E-05 0.103168E-04 0.113920E-04
|
|
|
|
|
O -0.209053E-04 -0.316240E-04 -0.356576E-05
|
|
|
|
|
O -0.199932E-04 -0.309644E-04 -0.344560E-05
|
|
|
|
|
Si 0.104449E-04 -0.848104E-06 0.178147E-06
|
|
|
|
|
Si 0.103375E-04 -0.811178E-06 0.798036E-06
|
|
|
|
|
Si -0.749846E-05 0.243055E-05 0.127452E-04
|
|
|
|
|
Si -0.748750E-05 0.230900E-05 0.124916E-04
|
|
|
|
|
Si -0.848609E-05 -0.591952E-05 -0.132718E-04
|
|
|
|
|
Si -0.781002E-05 -0.490101E-05 -0.137228E-04
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Partial temperatures (for each ionic specie)
|
|
|
|
|
Species Temp (K) Mean Square Displacement (a.u.)
|
2010-08-30 19:50:20 +08:00
|
|
|
1 8.78 0.0091
|
|
|
|
|
2 1.09 0.0101
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
2010-08-30 19:50:20 +08:00
|
|
|
50 0.00049 2009.9 6.2 -212.18810 -212.18312 -212.15394 -212.14733 0.0011 0.1563 -0.0003 -0.0902
|
|
|
|
|
Delta V(G=0): 0.206154Ry, 5.609725eV
|
|
|
|
|
51 0.00050 2049.0 6.5 -212.18940 -212.18443 -212.15467 -212.14733 0.0012 0.1699 -0.0003 -0.0938
|
|
|
|
|
Delta V(G=0): 0.206485Ry, 5.618753eV
|
|
|
|
|
52 0.00051 2083.2 6.8 -212.19069 -212.18572 -212.15546 -212.14732 0.0012 0.1842 -0.0003 -0.0976
|
|
|
|
|
Delta V(G=0): 0.206820Ry, 5.627870eV
|
|
|
|
|
53 0.00052 2112.2 7.1 -212.19196 -212.18701 -212.15630 -212.14732 0.0013 0.1994 -0.0003 -0.1014
|
|
|
|
|
Delta V(G=0): 0.207158Ry, 5.637063eV
|
|
|
|
|
54 0.00052 2136.0 7.4 -212.19322 -212.18827 -212.15720 -212.14732 0.0014 0.2153 -0.0003 -0.1053
|
|
|
|
|
Delta V(G=0): 0.207498Ry, 5.646321eV
|
|
|
|
|
55 0.00053 2154.3 7.7 -212.19445 -212.18951 -212.15815 -212.14732 0.0014 0.2320 -0.0003 -0.1092
|
|
|
|
|
Delta V(G=0): 0.207841Ry, 5.655633eV
|
|
|
|
|
56 0.00053 2167.0 8.1 -212.19565 -212.19072 -212.15915 -212.14732 0.0015 0.2495 -0.0003 -0.1133
|
|
|
|
|
Delta V(G=0): 0.208184Ry, 5.664986eV
|
|
|
|
|
57 0.00053 2173.7 8.4 -212.19681 -212.19189 -212.16019 -212.14731 0.0016 0.2678 -0.0003 -0.1174
|
|
|
|
|
Delta V(G=0): 0.208529Ry, 5.674368eV
|
|
|
|
|
58 0.00053 2174.3 8.8 -212.19794 -212.19302 -212.16128 -212.14730 0.0016 0.2870 -0.0004 -0.1215
|
|
|
|
|
Delta V(G=0): 0.208875Ry, 5.683766eV
|
|
|
|
|
59 0.00054 2168.8 9.3 -212.19902 -212.19411 -212.16241 -212.14729 0.0017 0.3070 -0.0004 -0.1258
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
* Physical Quantities at step: 60
|
2010-08-30 19:50:20 +08:00
|
|
|
Delta V(G=0): 0.209220Ry, 5.693165eV
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
from rhoofr: total integrated electronic density
|
|
|
|
|
in g-space = 96.000000 in r-space = 96.000000
|
|
|
|
|
|
|
|
|
|
|
2010-08-30 19:50:20 +08:00
|
|
|
total energy = -212.20006 Hartree a.u.
|
|
|
|
|
kinetic energy = 95.60104 Hartree a.u.
|
|
|
|
|
electrostatic energy = -198.24935 Hartree a.u.
|
|
|
|
|
esr = 0.52549 Hartree a.u.
|
2009-09-06 05:59:09 +08:00
|
|
|
eself = 210.64152 Hartree a.u.
|
2010-08-30 19:50:20 +08:00
|
|
|
pseudopotential energy = -97.14818 Hartree a.u.
|
|
|
|
|
n-l pseudopotential energy = 36.49348 Hartree a.u.
|
|
|
|
|
exchange-correlation energy = -48.89705 Hartree a.u.
|
2009-09-06 05:59:09 +08:00
|
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
|
|
2010-08-30 19:50:20 +08:00
|
|
|
-23.75 -23.21 -22.87 -22.27 -22.25 -22.14 -21.73 -21.71 -21.70 -21.69
|
|
|
|
|
-21.65 -21.61 -11.55 -11.46 -11.28 -10.69 -9.11 -8.74 -8.68 -8.61
|
|
|
|
|
-8.56 -8.47 -8.40 -7.71 -6.19 -6.12 -6.11 -6.03 -6.00 -5.70
|
|
|
|
|
-5.58 -5.24 -5.17 -4.77 -4.76 -4.40 -4.38 -4.34 -4.06 -4.02
|
|
|
|
|
-3.93 -3.85 -3.60 -3.54 -3.18 -3.11 -3.04 -2.80
|
2009-09-06 05:59:09 +08:00
|
|
|
|
2010-08-30 19:50:20 +08:00
|
|
|
Allocated memory (kb) = 91840
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
CELL_PARAMETERS
|
2010-08-30 19:50:20 +08:00
|
|
|
9.23571524 0.00020179 -0.00008736
|
|
|
|
|
0.00034965 15.98190563 -0.02894600
|
|
|
|
|
-0.00009716 -0.01838642 9.76607980
|
2009-09-06 05:59:09 +08:00
|
|
|
|
2010-08-30 19:50:20 +08:00
|
|
|
System Density [g/cm^3] : 2.7986
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
|
2010-08-30 19:50:20 +08:00
|
|
|
Center of mass square displacement (a.u.): 0.043792
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
Total stress (GPa)
|
2010-08-30 19:50:20 +08:00
|
|
|
1.65350682 -0.03910478 0.00580528
|
|
|
|
|
-0.03910478 -2.34187790 -1.42276019
|
|
|
|
|
0.00580528 -1.42276019 -15.09741414
|
2009-09-06 05:59:09 +08:00
|
|
|
ATOMIC_POSITIONS
|
2010-08-30 19:50:20 +08:00
|
|
|
O 0.317105E+01 0.147260E+02 0.115861E+01
|
|
|
|
|
O 0.778841E+01 0.673570E+01 0.116800E+01
|
|
|
|
|
O 0.204961E+01 0.595764E+01 0.452285E+01
|
|
|
|
|
O 0.666855E+01 0.139491E+02 0.451435E+01
|
|
|
|
|
O 0.395555E+01 0.111556E+02 0.749341E+01
|
|
|
|
|
O 0.857320E+01 0.316390E+01 0.750307E+01
|
|
|
|
|
O 0.395498E+01 0.477711E+01 0.876625E+01
|
|
|
|
|
O 0.857306E+01 0.127681E+02 0.875726E+01
|
|
|
|
|
O 0.316988E+01 0.123584E+01 0.533402E+01
|
|
|
|
|
O 0.778824E+01 0.922750E+01 0.532519E+01
|
|
|
|
|
O 0.205129E+01 0.100047E+02 0.196767E+01
|
|
|
|
|
O 0.666858E+01 0.201440E+01 0.197673E+01
|
|
|
|
|
Si 0.289854E+00 0.798060E+01 0.324608E+01
|
|
|
|
|
Si 0.490742E+01 -0.997769E-02 0.325557E+01
|
|
|
|
|
Si 0.211816E+01 0.121944E+02 -0.474724E-01
|
|
|
|
|
Si 0.673590E+01 0.420330E+01 -0.384987E-01
|
|
|
|
|
Si 0.211752E+01 0.376646E+01 0.653993E+01
|
|
|
|
|
Si 0.673579E+01 0.117582E+02 0.653036E+01
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
ATOMIC_VELOCITIES
|
2010-08-30 19:50:20 +08:00
|
|
|
O -0.197611E-04 -0.974332E-05 -0.287032E-04
|
|
|
|
|
O -0.192110E-04 -0.100219E-04 -0.291425E-04
|
|
|
|
|
O -0.100343E-04 0.395517E-04 -0.734091E-05
|
|
|
|
|
O -0.107974E-04 0.390093E-04 -0.730779E-05
|
|
|
|
|
O 0.287210E-04 -0.532165E-04 -0.821425E-04
|
|
|
|
|
O 0.287566E-04 -0.518706E-04 -0.811719E-04
|
|
|
|
|
O 0.265378E-04 0.538244E-04 0.831150E-04
|
|
|
|
|
O 0.268110E-04 0.536937E-04 0.839425E-04
|
|
|
|
|
O -0.193129E-04 0.106859E-04 0.316138E-04
|
|
|
|
|
O -0.200166E-04 0.114761E-04 0.319053E-04
|
|
|
|
|
O -0.106985E-04 -0.382044E-04 0.396560E-05
|
|
|
|
|
O -0.989645E-05 -0.380475E-04 0.458330E-05
|
|
|
|
|
Si 0.210200E-04 0.137652E-06 -0.195574E-06
|
|
|
|
|
Si 0.213352E-04 -0.327840E-06 0.193994E-06
|
|
|
|
|
Si -0.898683E-05 0.648294E-05 0.841873E-05
|
|
|
|
|
Si -0.900763E-05 0.701608E-05 0.832691E-05
|
|
|
|
|
Si -0.998644E-05 -0.897172E-05 -0.931580E-05
|
|
|
|
|
Si -0.928749E-05 -0.841526E-05 -0.932340E-05
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Partial temperatures (for each ionic specie)
|
|
|
|
|
Species Temp (K) Mean Square Displacement (a.u.)
|
2010-08-30 19:50:20 +08:00
|
|
|
1 13.79 0.0176
|
|
|
|
|
2 1.61 0.0196
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
2010-08-30 19:50:20 +08:00
|
|
|
60 0.00054 2157.4 9.7 -212.20006 -212.19516 -212.16359 -212.14728 0.0018 0.3278 -0.0004 -0.1301
|
|
|
|
|
Delta V(G=0): 0.209565Ry, 5.702554eV
|
|
|
|
|
61 0.00054 2140.2 10.2 -212.20106 -212.19617 -212.16480 -212.14728 0.0018 0.3493 -0.0004 -0.1345
|
|
|
|
|
Delta V(G=0): 0.209909Ry, 5.711917eV
|
|
|
|
|
62 0.00054 2117.5 10.7 -212.20201 -212.19713 -212.16604 -212.14727 0.0019 0.3717 -0.0004 -0.1389
|
|
|
|
|
Delta V(G=0): 0.210252Ry, 5.721244eV
|
|
|
|
|
63 0.00054 2089.4 11.3 -212.20292 -212.19804 -212.16730 -212.14727 0.0020 0.3949 -0.0004 -0.1435
|
|
|
|
|
Delta V(G=0): 0.210593Ry, 5.730519eV
|
|
|
|
|
64 0.00053 2056.1 11.8 -212.20378 -212.19891 -212.16860 -212.14727 0.0020 0.4188 -0.0004 -0.1481
|
|
|
|
|
Delta V(G=0): 0.210931Ry, 5.739731eV
|
|
|
|
|
65 0.00053 2017.8 12.4 -212.20460 -212.19974 -212.16992 -212.14729 0.0021 0.4435 -0.0004 -0.1527
|
|
|
|
|
Delta V(G=0): 0.211267Ry, 5.748865eV
|
|
|
|
|
66 0.00053 1974.9 13.1 -212.20536 -212.20051 -212.17124 -212.14730 0.0022 0.4690 -0.0004 -0.1575
|
|
|
|
|
Delta V(G=0): 0.211599Ry, 5.757909eV
|
|
|
|
|
67 0.00052 1927.9 13.8 -212.20607 -212.20123 -212.17258 -212.14731 0.0022 0.4952 -0.0004 -0.1623
|
|
|
|
|
Delta V(G=0): 0.211928Ry, 5.766850eV
|
|
|
|
|
68 0.00052 1877.1 14.5 -212.20672 -212.20188 -212.17389 -212.14731 0.0023 0.5221 -0.0004 -0.1672
|
|
|
|
|
Delta V(G=0): 0.212252Ry, 5.775676eV
|
|
|
|
|
69 0.00052 1823.2 15.2 -212.20732 -212.20249 -212.17520 -212.14732 0.0023 0.5497 -0.0004 -0.1721
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
* Physical Quantities at step: 70
|
2010-08-30 19:50:20 +08:00
|
|
|
Delta V(G=0): 0.212572Ry, 5.784377eV
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
from rhoofr: total integrated electronic density
|
|
|
|
|
in g-space = 96.000000 in r-space = 96.000000
|
|
|
|
|
|
|
|
|
|
|
2010-08-30 19:50:20 +08:00
|
|
|
total energy = -212.20786 Hartree a.u.
|
|
|
|
|
kinetic energy = 95.82397 Hartree a.u.
|
|
|
|
|
electrostatic energy = -198.26676 Hartree a.u.
|
|
|
|
|
esr = 0.55258 Hartree a.u.
|
2009-09-06 05:59:09 +08:00
|
|
|
eself = 210.64152 Hartree a.u.
|
2010-08-30 19:50:20 +08:00
|
|
|
pseudopotential energy = -97.39742 Hartree a.u.
|
|
|
|
|
n-l pseudopotential energy = 36.61715 Hartree a.u.
|
|
|
|
|
exchange-correlation energy = -48.98480 Hartree a.u.
|
2009-09-06 05:59:09 +08:00
|
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
|
|
2010-08-30 19:50:20 +08:00
|
|
|
-23.77 -23.21 -22.88 -22.25 -22.24 -22.09 -21.70 -21.70 -21.69 -21.65
|
|
|
|
|
-21.62 -21.56 -11.53 -11.42 -11.23 -10.67 -9.08 -8.74 -8.65 -8.58
|
|
|
|
|
-8.53 -8.45 -8.38 -7.68 -6.17 -6.11 -6.11 -6.03 -5.98 -5.68
|
|
|
|
|
-5.55 -5.22 -5.15 -4.74 -4.73 -4.37 -4.35 -4.30 -4.01 -3.99
|
|
|
|
|
-3.90 -3.80 -3.55 -3.51 -3.14 -3.04 -2.99 -2.73
|
2009-09-06 05:59:09 +08:00
|
|
|
|
2010-08-30 19:50:20 +08:00
|
|
|
Allocated memory (kb) = 91840
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
CELL_PARAMETERS
|
2010-08-30 19:50:20 +08:00
|
|
|
9.22466608 0.00018104 -0.00009255
|
|
|
|
|
0.00031396 15.94925193 -0.04042597
|
|
|
|
|
-0.00010396 -0.02567036 9.64333019
|
2009-09-06 05:59:09 +08:00
|
|
|
|
2010-08-30 19:50:20 +08:00
|
|
|
System Density [g/cm^3] : 2.8434
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
|
2010-08-30 19:50:20 +08:00
|
|
|
Center of mass square displacement (a.u.): 0.071897
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
Total stress (GPa)
|
2010-08-30 19:50:20 +08:00
|
|
|
3.77261802 -0.04264810 0.00441343
|
|
|
|
|
-0.04264810 -0.34352204 -1.47441437
|
|
|
|
|
0.00441343 -1.47441437 -8.28213079
|
2009-09-06 05:59:09 +08:00
|
|
|
ATOMIC_POSITIONS
|
2010-08-30 19:50:20 +08:00
|
|
|
O 0.316379E+01 0.146935E+02 0.113212E+01
|
|
|
|
|
O 0.777568E+01 0.671937E+01 0.114505E+01
|
|
|
|
|
O 0.204702E+01 0.594499E+01 0.446188E+01
|
|
|
|
|
O 0.666030E+01 0.139201E+02 0.444966E+01
|
|
|
|
|
O 0.395382E+01 0.111167E+02 0.738308E+01
|
|
|
|
|
O 0.856597E+01 0.314143E+01 0.739648E+01
|
|
|
|
|
O 0.395295E+01 0.476429E+01 0.866474E+01
|
|
|
|
|
O 0.856554E+01 0.127389E+02 0.865222E+01
|
|
|
|
|
O 0.316273E+01 0.122814E+01 0.527174E+01
|
|
|
|
|
O 0.777550E+01 0.920352E+01 0.525925E+01
|
|
|
|
|
O 0.204852E+01 0.997700E+01 0.193931E+01
|
|
|
|
|
O 0.666039E+01 0.200299E+01 0.195211E+01
|
|
|
|
|
Si 0.292784E+00 0.796053E+01 0.320148E+01
|
|
|
|
|
Si 0.490491E+01 -0.138228E-01 0.321463E+01
|
|
|
|
|
Si 0.211441E+01 0.121705E+02 -0.520784E-01
|
|
|
|
|
Si 0.672663E+01 0.419585E+01 -0.394622E-01
|
|
|
|
|
Si 0.211367E+01 0.374980E+01 0.645529E+01
|
|
|
|
|
Si 0.672648E+01 0.117253E+02 0.644211E+01
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
ATOMIC_VELOCITIES
|
2010-08-30 19:50:20 +08:00
|
|
|
O -0.380141E-04 -0.708153E-05 -0.560447E-04
|
|
|
|
|
O -0.378463E-04 -0.804394E-05 -0.570763E-04
|
|
|
|
|
O 0.917950E-05 0.412913E-04 -0.149581E-04
|
|
|
|
|
O 0.793584E-05 0.420699E-04 -0.159616E-04
|
|
|
|
|
O 0.206323E-04 -0.682800E-04 -0.100358E-03
|
|
|
|
|
O 0.207851E-04 -0.670763E-04 -0.995316E-04
|
|
|
|
|
O 0.178506E-04 0.686983E-04 0.100312E-03
|
|
|
|
|
O 0.181272E-04 0.686934E-04 0.101320E-03
|
|
|
|
|
O -0.368503E-04 0.727344E-05 0.588901E-04
|
|
|
|
|
O -0.372020E-04 0.763346E-05 0.585886E-04
|
|
|
|
|
O 0.708141E-05 -0.434164E-04 0.143785E-04
|
|
|
|
|
O 0.767084E-05 -0.437756E-04 0.154791E-04
|
|
|
|
|
Si 0.340629E-04 0.132724E-05 -0.511847E-06
|
|
|
|
|
Si 0.348474E-04 0.348967E-06 -0.469055E-06
|
|
|
|
|
Si -0.111033E-04 0.102956E-04 -0.265197E-06
|
|
|
|
|
Si -0.112349E-04 0.114852E-04 -0.146949E-06
|
|
|
|
|
Si -0.119897E-04 -0.111470E-04 -0.100112E-05
|
|
|
|
|
Si -0.113541E-04 -0.111591E-04 -0.484358E-06
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Partial temperatures (for each ionic specie)
|
|
|
|
|
Species Temp (K) Mean Square Displacement (a.u.)
|
2010-08-30 19:50:20 +08:00
|
|
|
1 22.52 0.0282
|
|
|
|
|
2 3.03 0.0315
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
2010-08-30 19:50:20 +08:00
|
|
|
70 0.00051 1766.6 16.0 -212.20786 -212.20304 -212.17649 -212.14732 0.0024 0.5779 -0.0004 -0.1772
|
|
|
|
|
Delta V(G=0): 0.212887Ry, 5.792941eV
|
|
|
|
|
71 0.00050 1707.6 16.8 -212.20836 -212.20354 -212.17777 -212.14732 0.0024 0.6068 -0.0004 -0.1823
|
|
|
|
|
Delta V(G=0): 0.213196Ry, 5.801357eV
|
|
|
|
|
72 0.00050 1646.4 17.7 -212.20881 -212.20400 -212.17903 -212.14732 0.0025 0.6363 -0.0004 -0.1874
|
|
|
|
|
Delta V(G=0): 0.213499Ry, 5.809615eV
|
|
|
|
|
73 0.00050 1583.6 18.6 -212.20921 -212.20441 -212.18025 -212.14733 0.0025 0.6664 -0.0004 -0.1926
|
|
|
|
|
Delta V(G=0): 0.213797Ry, 5.817704eV
|
|
|
|
|
74 0.00049 1520.0 19.5 -212.20956 -212.20477 -212.18144 -212.14732 0.0026 0.6971 -0.0004 -0.1980
|
|
|
|
|
Delta V(G=0): 0.214088Ry, 5.825617eV
|
|
|
|
|
75 0.00049 1455.6 20.5 -212.20987 -212.20509 -212.18259 -212.14732 0.0026 0.7283 -0.0005 -0.2033
|
|
|
|
|
Delta V(G=0): 0.214372Ry, 5.833345eV
|
|
|
|
|
76 0.00049 1390.9 21.5 -212.21015 -212.20537 -212.18371 -212.14732 0.0027 0.7600 -0.0005 -0.2088
|
|
|
|
|
Delta V(G=0): 0.214648Ry, 5.840880eV
|
|
|
|
|
77 0.00048 1326.5 22.5 -212.21039 -212.20562 -212.18479 -212.14732 0.0027 0.7922 -0.0005 -0.2143
|
|
|
|
|
Delta V(G=0): 0.214918Ry, 5.848215eV
|
|
|
|
|
78 0.00048 1262.7 23.6 -212.21060 -212.20583 -212.18582 -212.14733 0.0027 0.8249 -0.0005 -0.2199
|
|
|
|
|
Delta V(G=0): 0.215180Ry, 5.855344eV
|
|
|
|
|
79 0.00047 1199.7 24.7 -212.21078 -212.20602 -212.18681 -212.14733 0.0028 0.8580 -0.0005 -0.2255
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
* Physical Quantities at step: 80
|
2010-08-30 19:50:20 +08:00
|
|
|
Delta V(G=0): 0.215434Ry, 5.862260eV
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
from rhoofr: total integrated electronic density
|
|
|
|
|
in g-space = 96.000000 in r-space = 96.000000
|
|
|
|
|
|
|
|
|
|
|
2010-08-30 19:50:20 +08:00
|
|
|
total energy = -212.21093 Hartree a.u.
|
|
|
|
|
kinetic energy = 95.99600 Hartree a.u.
|
|
|
|
|
electrostatic energy = -198.28123 Hartree a.u.
|
|
|
|
|
esr = 0.57351 Hartree a.u.
|
2009-09-06 05:59:09 +08:00
|
|
|
eself = 210.64152 Hartree a.u.
|
2010-08-30 19:50:20 +08:00
|
|
|
pseudopotential energy = -97.58685 Hartree a.u.
|
|
|
|
|
n-l pseudopotential energy = 36.71267 Hartree a.u.
|
|
|
|
|
exchange-correlation energy = -49.05151 Hartree a.u.
|
2009-09-06 05:59:09 +08:00
|
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
|
|
2010-08-30 19:50:20 +08:00
|
|
|
-23.78 -23.20 -22.88 -22.23 -22.23 -22.04 -21.68 -21.68 -21.67 -21.61
|
|
|
|
|
-21.58 -21.51 -11.50 -11.38 -11.18 -10.64 -9.05 -8.74 -8.63 -8.54
|
|
|
|
|
-8.49 -8.41 -8.35 -7.64 -6.14 -6.10 -6.10 -6.04 -5.96 -5.66
|
|
|
|
|
-5.51 -5.19 -5.13 -4.71 -4.69 -4.34 -4.33 -4.26 -3.97 -3.96
|
|
|
|
|
-3.87 -3.77 -3.50 -3.50 -3.11 -2.98 -2.94 -2.67
|
2009-09-06 05:59:09 +08:00
|
|
|
|
2010-08-30 19:50:20 +08:00
|
|
|
Allocated memory (kb) = 91840
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
CELL_PARAMETERS
|
2010-08-30 19:50:20 +08:00
|
|
|
9.21908672 0.00012394 -0.00009415
|
|
|
|
|
0.00021558 15.91647286 -0.05413652
|
|
|
|
|
-0.00010708 -0.03434275 9.54063240
|
2009-09-06 05:59:09 +08:00
|
|
|
|
2010-08-30 19:50:20 +08:00
|
|
|
System Density [g/cm^3] : 2.8817
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
|
2010-08-30 19:50:20 +08:00
|
|
|
Center of mass square displacement (a.u.): 0.102192
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
Total stress (GPa)
|
2010-08-30 19:50:20 +08:00
|
|
|
5.76407834 -0.02943931 -0.00486343
|
|
|
|
|
-0.02943931 1.58674068 -1.46596554
|
|
|
|
|
-0.00486343 -1.46596553 -1.41615259
|
2009-09-06 05:59:09 +08:00
|
|
|
ATOMIC_POSITIONS
|
2010-08-30 19:50:20 +08:00
|
|
|
O 0.315615E+01 0.146613E+02 0.110333E+01
|
|
|
|
|
O 0.776528E+01 0.670342E+01 0.112044E+01
|
|
|
|
|
O 0.204839E+01 0.593123E+01 0.440875E+01
|
|
|
|
|
O 0.665868E+01 0.138901E+02 0.439202E+01
|
|
|
|
|
O 0.395305E+01 0.110741E+02 0.728519E+01
|
|
|
|
|
O 0.856247E+01 0.311530E+01 0.730300E+01
|
|
|
|
|
O 0.395186E+01 0.475123E+01 0.858272E+01
|
|
|
|
|
O 0.856164E+01 0.127094E+02 0.856598E+01
|
|
|
|
|
O 0.315534E+01 0.121826E+01 0.522370E+01
|
|
|
|
|
O 0.776527E+01 0.917722E+01 0.520680E+01
|
|
|
|
|
O 0.204954E+01 0.994834E+01 0.191541E+01
|
|
|
|
|
O 0.665872E+01 0.199060E+01 0.193270E+01
|
|
|
|
|
Si 0.297448E+00 0.793979E+01 0.316284E+01
|
|
|
|
|
Si 0.490693E+01 -0.183611E-01 0.318031E+01
|
|
|
|
|
Si 0.211159E+01 0.121469E+02 -0.591425E-01
|
|
|
|
|
Si 0.672103E+01 0.418872E+01 -0.421609E-01
|
|
|
|
|
Si 0.211079E+01 0.373150E+01 0.638504E+01
|
|
|
|
|
Si 0.672086E+01 0.116905E+02 0.636762E+01
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
ATOMIC_VELOCITIES
|
2010-08-30 19:50:20 +08:00
|
|
|
O -0.560731E-04 0.442860E-05 -0.860515E-04
|
|
|
|
|
O -0.561964E-04 0.303573E-05 -0.875547E-04
|
|
|
|
|
O 0.358843E-04 0.393239E-04 -0.227141E-04
|
|
|
|
|
O 0.343790E-04 0.410552E-04 -0.245163E-04
|
|
|
|
|
O 0.592675E-05 -0.844085E-04 -0.117237E-03
|
|
|
|
|
O 0.623728E-05 -0.833281E-04 -0.116639E-03
|
|
|
|
|
O 0.292864E-05 0.846268E-04 0.116154E-03
|
|
|
|
|
O 0.305181E-05 0.847801E-04 0.117255E-03
|
|
|
|
|
O -0.538868E-04 -0.546400E-05 0.884727E-04
|
|
|
|
|
O -0.538188E-04 -0.548142E-05 0.875716E-04
|
|
|
|
|
O 0.325318E-04 -0.447422E-04 0.247944E-04
|
|
|
|
|
O 0.330556E-04 -0.454080E-04 0.263351E-04
|
|
|
|
|
Si 0.467595E-04 0.231013E-05 -0.665965E-06
|
|
|
|
|
Si 0.479321E-04 0.103187E-05 -0.101167E-05
|
|
|
|
|
Si -0.139913E-04 0.113838E-04 -0.138142E-04
|
|
|
|
|
Si -0.143142E-04 0.130121E-04 -0.134499E-04
|
|
|
|
|
Si -0.145952E-04 -0.103362E-04 0.122818E-04
|
|
|
|
|
Si -0.140881E-04 -0.107835E-04 0.133053E-04
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Partial temperatures (for each ionic specie)
|
|
|
|
|
Species Temp (K) Mean Square Displacement (a.u.)
|
2010-08-30 19:50:20 +08:00
|
|
|
1 35.87 0.0390
|
|
|
|
|
2 5.84 0.0435
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
2010-08-30 19:50:20 +08:00
|
|
|
80 0.00047 1137.7 25.9 -212.21093 -212.20617 -212.18775 -212.14734 0.0028 0.8915 -0.0005 -0.2312
|
|
|
|
|
Delta V(G=0): 0.215680Ry, 5.868958eV
|
|
|
|
|
81 0.00047 1076.9 27.0 -212.21104 -212.20629 -212.18863 -212.14734 0.0028 0.9254 -0.0005 -0.2370
|
|
|
|
|
Delta V(G=0): 0.215918Ry, 5.875433eV
|
|
|
|
|
82 0.00047 1017.9 28.3 -212.21113 -212.20639 -212.18946 -212.14733 0.0029 0.9597 -0.0005 -0.2428
|
|
|
|
|
Delta V(G=0): 0.216148Ry, 5.881682eV
|
|
|
|
|
83 0.00047 960.7 29.5 -212.21121 -212.20646 -212.19025 -212.14733 0.0029 0.9943 -0.0005 -0.2488
|
|
|
|
|
Delta V(G=0): 0.216369Ry, 5.887701eV
|
|
|
|
|
84 0.00047 905.6 30.8 -212.21126 -212.20653 -212.19099 -212.14733 0.0029 1.0293 -0.0005 -0.2547
|
|
|
|
|
Delta V(G=0): 0.216582Ry, 5.893488eV
|
|
|
|
|
85 0.00047 852.7 32.1 -212.21131 -212.20657 -212.19168 -212.14733 0.0029 1.0645 -0.0005 -0.2608
|
|
|
|
|
Delta V(G=0): 0.216786Ry, 5.899039eV
|
|
|
|
|
86 0.00047 802.0 33.4 -212.21133 -212.20660 -212.19232 -212.14732 0.0030 1.1000 -0.0005 -0.2669
|
|
|
|
|
Delta V(G=0): 0.216981Ry, 5.904354eV
|
|
|
|
|
87 0.00047 753.6 34.8 -212.21135 -212.20662 -212.19291 -212.14732 0.0030 1.1357 -0.0005 -0.2731
|
|
|
|
|
Delta V(G=0): 0.217168Ry, 5.909429eV
|
|
|
|
|
88 0.00047 707.6 36.2 -212.21135 -212.20663 -212.19345 -212.14731 0.0030 1.1717 -0.0005 -0.2793
|
|
|
|
|
Delta V(G=0): 0.217345Ry, 5.914266eV
|
|
|
|
|
89 0.00048 664.2 37.6 -212.21135 -212.20663 -212.19395 -212.14730 0.0030 1.2078 -0.0005 -0.2856
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
* Physical Quantities at step: 90
|
2010-08-30 19:50:20 +08:00
|
|
|
Delta V(G=0): 0.217514Ry, 5.918863eV
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
from rhoofr: total integrated electronic density
|
|
|
|
|
in g-space = 96.000000 in r-space = 96.000000
|
|
|
|
|
|
|
|
|
|
|
2010-08-30 19:50:20 +08:00
|
|
|
total energy = -212.21135 Hartree a.u.
|
|
|
|
|
kinetic energy = 96.09029 Hartree a.u.
|
|
|
|
|
electrostatic energy = -198.29232 Hartree a.u.
|
|
|
|
|
esr = 0.58487 Hartree a.u.
|
2009-09-06 05:59:09 +08:00
|
|
|
eself = 210.64152 Hartree a.u.
|
2010-08-30 19:50:20 +08:00
|
|
|
pseudopotential energy = -97.68767 Hartree a.u.
|
|
|
|
|
n-l pseudopotential energy = 36.76632 Hartree a.u.
|
|
|
|
|
exchange-correlation energy = -49.08798 Hartree a.u.
|
2009-09-06 05:59:09 +08:00
|
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
|
|
2010-08-30 19:50:20 +08:00
|
|
|
-23.77 -23.18 -22.87 -22.22 -22.20 -21.99 -21.67 -21.66 -21.65 -21.58
|
|
|
|
|
-21.54 -21.47 -11.46 -11.33 -11.13 -10.62 -9.01 -8.73 -8.60 -8.49
|
|
|
|
|
-8.44 -8.37 -8.31 -7.60 -6.12 -6.10 -6.09 -6.03 -5.94 -5.64
|
|
|
|
|
-5.47 -5.17 -5.12 -4.67 -4.66 -4.30 -4.30 -4.22 -3.93 -3.93
|
|
|
|
|
-3.85 -3.74 -3.49 -3.45 -3.08 -2.93 -2.90 -2.63
|
2009-09-06 05:59:09 +08:00
|
|
|
|
2010-08-30 19:50:20 +08:00
|
|
|
Allocated memory (kb) = 91840
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
CELL_PARAMETERS
|
2010-08-30 19:50:20 +08:00
|
|
|
9.22179449 0.00004087 -0.00010296
|
|
|
|
|
0.00007257 15.88532182 -0.07009208
|
|
|
|
|
-0.00011767 -0.04438969 9.46522437
|
2009-09-06 05:59:09 +08:00
|
|
|
|
2010-08-30 19:50:20 +08:00
|
|
|
System Density [g/cm^3] : 2.9095
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
|
2010-08-30 19:50:20 +08:00
|
|
|
Center of mass square displacement (a.u.): 0.130166
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
Total stress (GPa)
|
2010-08-30 19:50:20 +08:00
|
|
|
6.85034044 -0.00718187 -0.01349898
|
|
|
|
|
-0.00718187 3.02840985 -1.41178237
|
|
|
|
|
-0.01349898 -1.41178237 3.43624035
|
2009-09-06 05:59:09 +08:00
|
|
|
ATOMIC_POSITIONS
|
2010-08-30 19:50:20 +08:00
|
|
|
O 0.314944E+01 0.146325E+02 0.107316E+01
|
|
|
|
|
O 0.775996E+01 0.668997E+01 0.109510E+01
|
|
|
|
|
O 0.205517E+01 0.591651E+01 0.436695E+01
|
|
|
|
|
O 0.666659E+01 0.138600E+02 0.434496E+01
|
|
|
|
|
O 0.395362E+01 0.110290E+02 0.720553E+01
|
|
|
|
|
O 0.856447E+01 0.308582E+01 0.722842E+01
|
|
|
|
|
O 0.395212E+01 0.473848E+01 0.852644E+01
|
|
|
|
|
O 0.856321E+01 0.126810E+02 0.850481E+01
|
|
|
|
|
O 0.314903E+01 0.120495E+01 0.519378E+01
|
|
|
|
|
O 0.776030E+01 0.914824E+01 0.517172E+01
|
|
|
|
|
O 0.205586E+01 0.992043E+01 0.189728E+01
|
|
|
|
|
O 0.666649E+01 0.197810E+01 0.191978E+01
|
|
|
|
|
Si 0.303693E+00 0.791921E+01 0.313261E+01
|
|
|
|
|
Si 0.491472E+01 -0.235980E-01 0.315503E+01
|
|
|
|
|
Si 0.211024E+01 0.121243E+02 -0.692560E-01
|
|
|
|
|
Si 0.672102E+01 0.418186E+01 -0.471991E-01
|
|
|
|
|
Si 0.210943E+01 0.371246E+01 0.633464E+01
|
|
|
|
|
Si 0.672086E+01 0.116557E+02 0.631234E+01
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
ATOMIC_VELOCITIES
|
2010-08-30 19:50:20 +08:00
|
|
|
O -0.684170E-04 0.291297E-04 -0.112449E-03
|
|
|
|
|
O -0.684929E-04 0.278525E-04 -0.113987E-03
|
|
|
|
|
O 0.684027E-04 0.325074E-04 -0.284393E-04
|
|
|
|
|
O 0.669544E-04 0.344763E-04 -0.304519E-04
|
|
|
|
|
O -0.158853E-04 -0.100150E-03 -0.130771E-03
|
|
|
|
|
O -0.155090E-04 -0.991067E-04 -0.130325E-03
|
|
|
|
|
O -0.184746E-04 0.100106E-03 0.128817E-03
|
|
|
|
|
O -0.186357E-04 0.100373E-03 0.129886E-03
|
|
|
|
|
O -0.650588E-04 -0.315891E-04 0.114221E-03
|
|
|
|
|
O -0.646294E-04 -0.319715E-04 0.112798E-03
|
|
|
|
|
O 0.644953E-04 -0.399311E-04 0.322697E-04
|
|
|
|
|
O 0.649263E-04 -0.407028E-04 0.339484E-04
|
|
|
|
|
Si 0.556788E-04 0.273266E-05 -0.564173E-06
|
|
|
|
|
Si 0.569978E-04 0.151900E-05 -0.124864E-05
|
|
|
|
|
Si -0.179647E-04 0.719743E-05 -0.321429E-04
|
|
|
|
|
Si -0.186305E-04 0.891997E-05 -0.315569E-04
|
|
|
|
|
Si -0.180979E-04 -0.441808E-05 0.304729E-04
|
|
|
|
|
Si -0.177983E-04 -0.509034E-05 0.318878E-04
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Partial temperatures (for each ionic specie)
|
|
|
|
|
Species Temp (K) Mean Square Displacement (a.u.)
|
2010-08-30 19:50:20 +08:00
|
|
|
1 53.33 0.0481
|
|
|
|
|
2 10.59 0.0531
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
2010-08-30 19:50:20 +08:00
|
|
|
90 0.00048 623.2 39.1 -212.21135 -212.20664 -212.19441 -212.14730 0.0030 1.2442 -0.0005 -0.2920
|
|
|
|
|
Delta V(G=0): 0.217674Ry, 5.923221eV
|
|
|
|
|
91 0.00049 584.8 40.6 -212.21135 -212.20664 -212.19484 -212.14731 0.0031 1.2807 -0.0005 -0.2985
|
|
|
|
|
Delta V(G=0): 0.217826Ry, 5.927341eV
|
|
|
|
|
92 0.00049 549.0 42.1 -212.21136 -212.20665 -212.19523 -212.14731 0.0031 1.3174 -0.0005 -0.3050
|
|
|
|
|
Delta V(G=0): 0.217968Ry, 5.931223eV
|
|
|
|
|
93 0.00050 515.6 43.7 -212.21136 -212.20666 -212.19557 -212.14731 0.0031 1.3543 -0.0005 -0.3115
|
|
|
|
|
Delta V(G=0): 0.218102Ry, 5.934869eV
|
|
|
|
|
94 0.00050 484.7 45.3 -212.21137 -212.20667 -212.19589 -212.14732 0.0031 1.3912 -0.0006 -0.3182
|
|
|
|
|
Delta V(G=0): 0.218228Ry, 5.938281eV
|
|
|
|
|
95 0.00051 456.2 47.0 -212.21134 -212.20665 -212.19613 -212.14729 0.0031 1.4283 -0.0006 -0.3248
|
|
|
|
|
Delta V(G=0): 0.218345Ry, 5.941461eV
|
|
|
|
|
96 0.00052 430.0 48.7 -212.21132 -212.20663 -212.19634 -212.14726 0.0031 1.4655 -0.0006 -0.3316
|
|
|
|
|
Delta V(G=0): 0.218453Ry, 5.944411eV
|
|
|
|
|
97 0.00053 406.1 50.4 -212.21135 -212.20665 -212.19656 -212.14726 0.0031 1.5028 -0.0006 -0.3384
|
|
|
|
|
Delta V(G=0): 0.218553Ry, 5.947135eV
|
|
|
|
|
98 0.00054 384.4 52.2 -212.21132 -212.20663 -212.19669 -212.14721 0.0031 1.5402 -0.0006 -0.3453
|
|
|
|
|
Delta V(G=0): 0.218645Ry, 5.949636eV
|
|
|
|
|
99 0.00055 364.8 54.0 -212.21136 -212.20667 -212.19685 -212.14722 0.0031 1.5776 -0.0006 -0.3522
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
* Physical Quantities at step: 100
|
2010-08-30 19:50:20 +08:00
|
|
|
Delta V(G=0): 0.218729Ry, 5.951916eV
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
from rhoofr: total integrated electronic density
|
|
|
|
|
in g-space = 96.000000 in r-space = 96.000000
|
|
|
|
|
|
|
|
|
|
|
2010-08-30 19:50:20 +08:00
|
|
|
total energy = -212.21140 Hartree a.u.
|
|
|
|
|
kinetic energy = 96.10045 Hartree a.u.
|
|
|
|
|
electrostatic energy = -198.30021 Hartree a.u.
|
|
|
|
|
esr = 0.58534 Hartree a.u.
|
2009-09-06 05:59:09 +08:00
|
|
|
eself = 210.64152 Hartree a.u.
|
2010-08-30 19:50:20 +08:00
|
|
|
pseudopotential energy = -97.69654 Hartree a.u.
|
|
|
|
|
n-l pseudopotential energy = 36.77739 Hartree a.u.
|
|
|
|
|
exchange-correlation energy = -49.09250 Hartree a.u.
|
2009-09-06 05:59:09 +08:00
|
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
|
|
2010-08-30 19:50:20 +08:00
|
|
|
-23.75 -23.16 -22.84 -22.21 -22.18 -21.95 -21.66 -21.63 -21.62 -21.56
|
|
|
|
|
-21.51 -21.42 -11.42 -11.29 -11.07 -10.59 -8.96 -8.72 -8.57 -8.45
|
|
|
|
|
-8.40 -8.33 -8.27 -7.56 -6.10 -6.09 -6.08 -6.03 -5.92 -5.61
|
|
|
|
|
-5.44 -5.14 -5.11 -4.64 -4.62 -4.27 -4.26 -4.17 -3.91 -3.91
|
|
|
|
|
-3.84 -3.71 -3.50 -3.40 -3.06 -2.89 -2.87 -2.61
|
2009-09-06 05:59:09 +08:00
|
|
|
|
2010-08-30 19:50:20 +08:00
|
|
|
Allocated memory (kb) = 91840
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
CELL_PARAMETERS
|
2010-08-30 19:50:20 +08:00
|
|
|
9.23440262 -0.00004862 -0.00013248
|
|
|
|
|
-0.00008133 15.85709978 -0.08820504
|
|
|
|
|
-0.00014956 -0.05573819 9.41665324
|
2009-09-06 05:59:09 +08:00
|
|
|
|
2010-08-30 19:50:20 +08:00
|
|
|
System Density [g/cm^3] : 2.9258
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
|
2010-08-30 19:50:20 +08:00
|
|
|
Center of mass square displacement (a.u.): 0.153380
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
Total stress (GPa)
|
2010-08-30 19:50:20 +08:00
|
|
|
6.78553258 0.02243145 -0.02182669
|
|
|
|
|
0.02243145 3.77774192 -1.28440869
|
|
|
|
|
-0.02182669 -1.28440869 6.09123904
|
2009-09-06 05:59:09 +08:00
|
|
|
ATOMIC_POSITIONS
|
2010-08-30 19:50:20 +08:00
|
|
|
O 0.314519E+01 0.146101E+02 0.104233E+01
|
|
|
|
|
O 0.776205E+01 0.668141E+01 0.106976E+01
|
|
|
|
|
O 0.206825E+01 0.590074E+01 0.433663E+01
|
|
|
|
|
O 0.668580E+01 0.138302E+02 0.430872E+01
|
|
|
|
|
O 0.395543E+01 0.109825E+02 0.714423E+01
|
|
|
|
|
O 0.857267E+01 0.305356E+01 0.717282E+01
|
|
|
|
|
O 0.395369E+01 0.472634E+01 0.849513E+01
|
|
|
|
|
O 0.857102E+01 0.126547E+02 0.846793E+01
|
|
|
|
|
O 0.314531E+01 0.118664E+01 0.518102E+01
|
|
|
|
|
O 0.776290E+01 0.911569E+01 0.515307E+01
|
|
|
|
|
O 0.206849E+01 0.989493E+01 0.188435E+01
|
|
|
|
|
O 0.668551E+01 0.196656E+01 0.191270E+01
|
|
|
|
|
Si 0.310984E+00 0.789936E+01 0.311070E+01
|
|
|
|
|
Si 0.492851E+01 -0.295271E-01 0.313867E+01
|
|
|
|
|
Si 0.211059E+01 0.121031E+02 -0.828871E-01
|
|
|
|
|
Si 0.672761E+01 0.417487E+01 -0.550921E-01
|
|
|
|
|
Si 0.210983E+01 0.369371E+01 0.630434E+01
|
|
|
|
|
Si 0.672754E+01 0.116227E+02 0.627653E+01
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
ATOMIC_VELOCITIES
|
2010-08-30 19:50:20 +08:00
|
|
|
O -0.709197E-04 0.685155E-04 -0.130313E-03
|
|
|
|
|
O -0.707148E-04 0.678175E-04 -0.131593E-03
|
|
|
|
|
O 0.103673E-03 0.202564E-04 -0.303943E-04
|
|
|
|
|
O 0.102792E-03 0.214686E-04 -0.319249E-04
|
|
|
|
|
O -0.432980E-04 -0.113332E-03 -0.139624E-03
|
|
|
|
|
O -0.430614E-04 -0.112425E-03 -0.139300E-03
|
|
|
|
|
O -0.450141E-04 0.113062E-03 0.137100E-03
|
|
|
|
|
O -0.453504E-04 0.113282E-03 0.138099E-03
|
|
|
|
|
O -0.664625E-04 -0.721305E-04 0.131422E-03
|
|
|
|
|
O -0.659743E-04 -0.726442E-04 0.129757E-03
|
|
|
|
|
O 0.100294E-03 -0.276546E-04 0.343876E-04
|
|
|
|
|
O 0.100728E-03 -0.280523E-04 0.358809E-04
|
|
|
|
|
Si 0.586870E-04 0.231760E-05 -0.164205E-06
|
|
|
|
|
Si 0.598253E-04 0.157302E-05 -0.106301E-05
|
|
|
|
|
Si -0.234527E-04 -0.321311E-05 -0.543038E-04
|
|
|
|
|
Si -0.245260E-04 -0.188067E-05 -0.535735E-04
|
|
|
|
|
Si -0.229284E-04 0.714502E-05 0.527774E-04
|
|
|
|
|
Si -0.228582E-04 0.653604E-05 0.543287E-04
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Partial temperatures (for each ionic specie)
|
|
|
|
|
Species Temp (K) Mean Square Displacement (a.u.)
|
2010-08-30 19:50:20 +08:00
|
|
|
1 74.45 0.0546
|
|
|
|
|
2 18.71 0.0590
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
2010-08-30 19:50:20 +08:00
|
|
|
100 0.00056 347.3 55.9 -212.21140 -212.20672 -212.19699 -212.14722 0.0031 1.6151 -0.0006 -0.3592
|
2009-09-06 05:59:09 +08:00
|
|
|
|
2010-03-21 18:43:00 +08:00
|
|
|
writing restart file: /scratch/daily_test/espresso/tmp//sio2_93.save
|
2010-08-30 19:50:20 +08:00
|
|
|
restart file written in 0.070 sec.
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Averaged Physical Quantities
|
|
|
|
|
accomulated this run
|
2010-08-30 19:50:20 +08:00
|
|
|
ekinc : 0.00035 0.00035 (AU)
|
|
|
|
|
ekin : 95.40177 95.40177 (AU)
|
|
|
|
|
epot : -343.98138 -343.98138 (AU)
|
|
|
|
|
total energy : -212.18543 -212.18543 (AU)
|
|
|
|
|
temperature : 13.44268 13.44268 (K )
|
|
|
|
|
enthalpy : -212.18047 -212.18047 (AU)
|
|
|
|
|
econs : -212.16426 -212.16426 (AU)
|
|
|
|
|
pressure : -4.61425 -4.61425 (Gpa)
|
|
|
|
|
volume : 1459.14731 1459.14731 (AU)
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
initialize : 6.58s CPU 6.61s WALL ( 1 calls)
|
|
|
|
|
total_time : 53.34s CPU 53.46s WALL ( 100 calls)
|
|
|
|
|
formf : 0.82s CPU 0.82s WALL ( 101 calls)
|
|
|
|
|
rhoofr : 18.11s CPU 18.16s WALL ( 100 calls)
|
|
|
|
|
vofrho : 3.17s CPU 3.18s WALL ( 100 calls)
|
|
|
|
|
dforce : 4.53s CPU 4.53s WALL ( 2400 calls)
|
|
|
|
|
calphi : 0.27s CPU 0.28s WALL ( 100 calls)
|
|
|
|
|
ortho : 1.22s CPU 1.21s WALL ( 100 calls)
|
|
|
|
|
ortho_iter : 0.13s CPU 0.13s WALL ( 100 calls)
|
|
|
|
|
rsg : 0.07s CPU 0.07s WALL ( 100 calls)
|
|
|
|
|
rhoset : 0.12s CPU 0.13s WALL ( 100 calls)
|
|
|
|
|
updatc : 0.12s CPU 0.12s WALL ( 100 calls)
|
|
|
|
|
newd : 16.49s CPU 16.52s WALL ( 100 calls)
|
|
|
|
|
calbec : 0.12s CPU 0.12s WALL ( 101 calls)
|
|
|
|
|
prefor : 0.14s CPU 0.14s WALL ( 201 calls)
|
|
|
|
|
strucf : 0.11s CPU 0.12s WALL ( 101 calls)
|
|
|
|
|
nlfl : 0.04s CPU 0.04s WALL ( 100 calls)
|
|
|
|
|
nlfq : 1.31s CPU 1.31s WALL ( 100 calls)
|
|
|
|
|
rhov : 1.21s CPU 1.21s WALL ( 100 calls)
|
|
|
|
|
nlsm1 : 0.77s CPU 0.77s WALL ( 301 calls)
|
|
|
|
|
nlsm2 : 1.27s CPU 1.28s WALL ( 100 calls)
|
|
|
|
|
fft : 4.42s CPU 4.46s WALL ( 1300 calls)
|
|
|
|
|
ffts : 0.25s CPU 0.25s WALL ( 200 calls)
|
|
|
|
|
fftw : 5.06s CPU 5.07s WALL ( 7200 calls)
|
|
|
|
|
fftb : 12.64s CPU 12.62s WALL ( 29400 calls)
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
CP : 0m60.00s CPU 1m 0.17s WALL
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
This run was terminated on: 11:56:54 30Aug2010
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
=------------------------------------------------------------------------------=
|
|
|
|
|
JOB DONE.
|
|
|
|
|
=------------------------------------------------------------------------------=
|
