mirror of https://gitlab.com/QEF/q-e.git
450 lines
19 KiB
Plaintext
450 lines
19 KiB
Plaintext
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Program CP v.> 4.2 starts on 2Feb2011 at 9:51:39
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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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Waiting for input...
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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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/home/giannozz/CVS/espresso2/pseudo/O.pz-rrkjus.UPF
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file type is 20: UPF
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Reading pseudopotential for specie # 2 from file :
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/home/giannozz/CVS/espresso2/pseudo/Si.pz-vbc.UPF
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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 = -1 from_scratch
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Number of MD Steps = 20
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Print out every 20 MD Steps
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Reads from unit = 90
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Writes to unit = 91
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MD Simulation time step = 5.00
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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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external pressure = 0.00 [KBar]
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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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omega = 1526.90153773
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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 = 20
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verlet algorithm for electron dynamics
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with friction frice = 0.2000 , grease = 1.0000
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Electron dynamics : the temperature is not controlled
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initial random displacement of el. coordinates with amplitude= 0.010000
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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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EXX-fraction = 0.00
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Ions Simulation Parameters
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--------------------------
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Ions are not allowed to move
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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 read from input file
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Cell Dynamics Parameters (from STDIN)
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-------------------------------------
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Starting cell generated from CELLDM
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Constant VOLUME Molecular dynamics
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cell parameters are not allowed to move
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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 ( nrxx ) = 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 ( nrxx ) = 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 ( nrxx ) = 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(ngm_g) MinLocal MaxLocal Average
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23643 23643 23643 23643.00
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Smooth Mesh
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Global(ngms_g) MinLocal MaxLocal Average
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9216 9216 9216 9216.00
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Wave function Mesh
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Global(ngw_g) 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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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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0.7619 0.0000
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0.0000 1.8417
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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)
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ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V )
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ECONS [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell
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ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian
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Wave Initialization: random initial wave-functions
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Occupation number from init
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nbnd = 48
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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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formf: eself= 210.64152
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formf: vps(g=0)= -0.0099256 rhops(g=0)= -0.0039295
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formf: sum_g vps(g)= -2.2959144 sum_g rhops(g)= -0.5407261
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formf: vps(g=0)= -0.0098400 rhops(g=0)= -0.0026197
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formf: sum_g vps(g)= -2.3753533 sum_g rhops(g)= -0.3604841
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Delta V(G=0): 0.197519Ry, 5.374775eV
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from rhoofr: total integrated electronic density
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in g-space = 96.000000 in r-space = 96.000000
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nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
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1 9.20240 0.0 0.0 52.34045 52.34045 52.34045 61.54286 0.0000 0.0000 0.0000 0.0000
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2 22.75324 0.0 0.0 25.50659 25.50659 25.50659 48.25983 0.0000 0.0000 0.0000 0.0000
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3 35.31178 0.0 0.0 -11.06622 -11.06622 -11.06622 24.24556 0.0000 0.0000 0.0000 0.0000
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4 43.01835 0.0 0.0 -50.98428 -50.98428 -50.98428 -7.96593 0.0000 0.0000 0.0000 0.0000
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5 44.50303 0.0 0.0 -88.12768 -88.12768 -88.12768 -43.62465 0.0000 0.0000 0.0000 0.0000
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6 40.66587 0.0 0.0 -118.60787 -118.60787 -118.60787 -77.94200 0.0000 0.0000 0.0000 0.0000
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7 33.79277 0.0 0.0 -141.43394 -141.43394 -141.43394 -107.64117 0.0000 0.0000 0.0000 0.0000
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8 26.21847 0.0 0.0 -157.61215 -157.61215 -157.61215 -131.39367 0.0000 0.0000 0.0000 0.0000
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9 19.48386 0.0 0.0 -168.87768 -168.87768 -168.87768 -149.39382 0.0000 0.0000 0.0000 0.0000
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10 14.22276 0.0 0.0 -176.86405 -176.86405 -176.86405 -162.64129 0.0000 0.0000 0.0000 0.0000
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11 10.43957 0.0 0.0 -182.77843 -182.77843 -182.77843 -172.33886 0.0000 0.0000 0.0000 0.0000
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12 7.84017 0.0 0.0 -187.38443 -187.38443 -187.38443 -179.54426 0.0000 0.0000 0.0000 0.0000
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13 6.06750 0.0 0.0 -191.11159 -191.11159 -191.11159 -185.04408 0.0000 0.0000 0.0000 0.0000
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14 4.82241 0.0 0.0 -194.18502 -194.18502 -194.18502 -189.36261 0.0000 0.0000 0.0000 0.0000
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15 3.90000 0.0 0.0 -196.72736 -196.72736 -196.72736 -192.82735 0.0000 0.0000 0.0000 0.0000
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16 3.17983 0.0 0.0 -198.82088 -198.82088 -198.82088 -195.64105 0.0000 0.0000 0.0000 0.0000
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17 2.59911 0.0 0.0 -200.53631 -200.53631 -200.53631 -197.93720 0.0000 0.0000 0.0000 0.0000
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18 2.12669 0.0 0.0 -201.94074 -201.94074 -201.94074 -199.81405 0.0000 0.0000 0.0000 0.0000
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19 1.74493 0.0 0.0 -203.09614 -203.09614 -203.09614 -201.35121 0.0000 0.0000 0.0000 0.0000
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* Physical Quantities at step: 20
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from rhoofr: total integrated electronic density
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in g-space = 96.000000 in r-space = 96.000000
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total energy = -204.05590 Hartree a.u.
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kinetic energy = 101.25083 Hartree a.u.
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electrostatic energy = -198.76234 Hartree a.u.
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esr = 0.42693 Hartree a.u.
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eself = 210.64152 Hartree a.u.
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pseudopotential energy = -96.58787 Hartree a.u.
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n-l pseudopotential energy = 37.89083 Hartree a.u.
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exchange-correlation energy = -47.84736 Hartree a.u.
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average potential = 0.00000 Hartree a.u.
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Eigenvalues (eV), kp = 1 , spin = 1
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-25.22 -24.63 -24.35 -23.92 -23.87 -23.44 -23.14 -22.74 -22.28 -22.11
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-21.81 -21.10 -12.21 -11.73 -11.32 -10.95 -9.50 -9.43 -8.97 -8.84
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-8.68 -8.30 -8.16 -7.44 -7.04 -6.82 -6.62 -6.53 -6.16 -5.80
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-5.44 -5.23 -4.95 -4.91 -4.80 -4.36 -4.11 -3.57 -3.18 -2.61
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-2.09 -1.30 -0.50 2.81 4.52 7.41 9.43 10.11
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Allocated memory (kb) = 25984
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CELL_PARAMETERS
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9.28990000 0.00000000 0.00000000
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0.00000000 16.09066419 0.00000000
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0.00000000 0.00000000 10.21470954
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System Density [g/cm^3] : 2.6421
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Center of mass square displacement (a.u.): 0.000000
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ATOMIC_POSITIONS
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O 0.318829E+01 0.148324E+02 0.122883E+01
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O 0.783231E+01 0.678704E+01 0.122883E+01
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O 0.207443E+01 0.599538E+01 0.473758E+01
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O 0.672031E+01 0.140423E+02 0.473758E+01
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O 0.396307E+01 0.112699E+02 0.787861E+01
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O 0.860802E+01 0.322296E+01 0.787861E+01
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O 0.396307E+01 0.481915E+01 0.914625E+01
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O 0.860802E+01 0.128645E+02 0.914625E+01
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O 0.318736E+01 0.125668E+01 0.558030E+01
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O 0.783324E+01 0.930201E+01 0.558030E+01
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O 0.207536E+01 0.100921E+02 0.207359E+01
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O 0.671938E+01 0.204673E+01 0.207359E+01
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Si 0.288916E+00 0.804533E+01 0.340456E+01
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Si 0.493387E+01 0.000000E+00 0.340456E+01
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Si 0.213389E+01 0.122772E+02 -0.418803E-01
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Si 0.677884E+01 0.423184E+01 -0.418803E-01
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Si 0.213389E+01 0.381349E+01 0.685203E+01
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Si 0.677884E+01 0.118588E+02 0.685203E+01
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ATOMIC_VELOCITIES
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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O 0.000000E+00 0.000000E+00 0.000000E+00
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Si 0.000000E+00 0.000000E+00 0.000000E+00
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Si 0.000000E+00 0.000000E+00 0.000000E+00
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Si 0.000000E+00 0.000000E+00 0.000000E+00
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Si 0.000000E+00 0.000000E+00 0.000000E+00
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Si 0.000000E+00 0.000000E+00 0.000000E+00
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Si 0.000000E+00 0.000000E+00 0.000000E+00
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Partial temperatures (for each ionic specie)
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Species Temp (K) Mean Square Displacement (a.u.)
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1 0.00 0.0000
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2 0.00 0.0000
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nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
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20 1.44006 0.0 0.0 -204.05590 -204.05590 -204.05590 -202.61584 0.0000 0.0000 0.0000 0.0000
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writing restart file: /home/giannozz/CVS/espresso2/tmp//sio2_91.save
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restart file written in 0.068 sec.
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Averaged Physical Quantities
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accomulated this run
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ekinc : 16.66664 16.66664 (AU)
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ekin : 136.79444 136.79444 (AU)
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epot : -309.64367 -309.64367 (AU)
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total energy : -139.81818 -139.81818 (AU)
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temperature : 0.00000 0.00000 (K )
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enthalpy : -139.81818 -139.81818 (AU)
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econs : -139.81818 -139.81818 (AU)
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pressure : 0.00000 0.00000 (Gpa)
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volume : 1526.90154 1526.90154 (AU)
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initialize : 2.91s CPU 2.95s WALL ( 1 calls)
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total_time : 5.05s CPU 5.10s WALL ( 20 calls)
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formf : 0.10s CPU 0.10s WALL ( 1 calls)
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rhoofr : 0.83s CPU 0.86s WALL ( 21 calls)
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vofrho : 0.47s CPU 0.48s WALL ( 21 calls)
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dforce : 0.98s CPU 0.99s WALL ( 504 calls)
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calphi : 0.06s CPU 0.06s WALL ( 21 calls)
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ortho : 0.25s CPU 0.26s WALL ( 21 calls)
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ortho_iter : 0.03s CPU 0.03s WALL ( 21 calls)
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rsg : 0.02s CPU 0.02s WALL ( 21 calls)
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rhoset : 0.02s CPU 0.03s WALL ( 21 calls)
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updatc : 0.02s CPU 0.03s WALL ( 21 calls)
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gram : 0.02s CPU 0.02s WALL ( 1 calls)
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newd : 2.61s CPU 2.62s WALL ( 21 calls)
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calbec : 0.03s CPU 0.03s WALL ( 22 calls)
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prefor : 0.02s CPU 0.01s WALL ( 21 calls)
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strucf : 0.00s CPU 0.00s WALL ( 1 calls)
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rhov : 0.27s CPU 0.28s WALL ( 21 calls)
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nlsm1 : 0.16s CPU 0.16s WALL ( 64 calls)
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fft : 0.30s CPU 0.30s WALL ( 84 calls)
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ffts : 0.05s CPU 0.06s WALL ( 42 calls)
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fftw : 1.11s CPU 1.08s WALL ( 1512 calls)
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fftb : 1.92s CPU 1.92s WALL ( 4662 calls)
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CP : 8.04s CPU 8.15s WALL
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This run was terminated on: 9:51:47 2Feb2011
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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