mirror of https://gitlab.com/QEF/q-e.git
1211 lines
68 KiB
Plaintext
1211 lines
68 KiB
Plaintext
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Program CP v.6.1 (svn rev. 13369) starts on 2Mar2017 at 23:39:52
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Serial multi-threaded version, running on 4 processor cores
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Dumping input parameters
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Reading input from sio2-us-lda-4.in
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Message from routine read_cards :
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DEPRECATED: no units specified in ATOMIC_POSITIONS card
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Message from routine read_cards :
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ATOMIC_POSITIONS: units set to bohr
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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/fs395/scratch/QE/espresso/test-suite/..//pseudo/O.pz-rrkjus.UPF
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file type is UPF v.1
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file O.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
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Reading pseudopotential for specie # 2 from file :
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/home/fs395/scratch/QE/espresso/test-suite/..//pseudo/Si.pz-vbc.UPF
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file type is UPF v.1
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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 = 93
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Writes to unit = 94
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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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external pressure = 1.00 [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-08, 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 Electrons= 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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Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
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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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External pressure (GPa) = 0.10
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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: iverbosity = 1
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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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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 1783 951 239 47285 18431 2305
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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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cell parameters read from restart file
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ibrav = 8 cell parameters
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cell at current step : h(t)
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9.40994 -0.00002 -0.00009
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-0.00003 16.06186 -0.07667
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-0.00010 -0.04883 9.50623
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cell at previous step : h(t-dt)
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9.41021 -0.00002 -0.00009
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-0.00002 16.06227 -0.07512
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-0.00010 -0.04785 9.51346
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unit vectors of box grid cell
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in real space: in reciprocal space:
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5.6460 -0.0000 -0.0001 1.0000 0.0000 0.0000
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-0.0000 6.0232 -0.0183 0.0000 0.9374 0.0076
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-0.0001 -0.0460 5.7037 0.0000 0.0030 0.9899
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Pseudopotentials initialization
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-------------------------------
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nlinit nh(is), ngb, is, kkbeta, lmaxq = 8 3183 1 865 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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Cell parameters from input file are used in electron mass preconditioning
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init_tpiba2= 0.45744371
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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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reading restart file: /home/fs395/scratch/QE/espresso/test-suite/..//tempdir/sio2_93.save
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restart file read in 0.026 sec.
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formf: eself= 210.64152
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formf: vps(g=0)= -0.0105484 rhops(g=0)= -0.0041761
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formf: sum_g vps(g)= -2.2953730 sum_g rhops(g)= -0.5408494
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formf: vps(g=0)= -0.0104575 rhops(g=0)= -0.0027841
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formf: sum_g vps(g)= -2.3756620 sum_g rhops(g)= -0.3605663
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Delta V(G=0): 0.209914Ry, 5.712037eV
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formf: eself= 210.64152
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formf: vps(g=0)= -0.0105484 rhops(g=0)= -0.0041761
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formf: sum_g vps(g)= -2.2953730 sum_g rhops(g)= -0.5408494
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formf: vps(g=0)= -0.0104575 rhops(g=0)= -0.0027841
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formf: sum_g vps(g)= -2.3756620 sum_g rhops(g)= -0.3605663
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Delta V(G=0): 0.209914Ry, 5.712037eV
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unit vectors of box grid cell
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in real space: in reciprocal space:
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5.6458 -0.0000 -0.0001 1.0000 0.0000 0.0000
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-0.0000 6.0230 -0.0187 0.0000 0.9374 0.0077
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-0.0001 -0.0469 5.6997 0.0000 0.0031 0.9906
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nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
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1 0.001911791216622 641.4 162.45 -212.032996156866 -212.028112752425 -212.005082003343 -211.977080624880 0.0025 0.9693 -0.0005 -0.3323
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unit vectors of box grid cell
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in real space: in reciprocal space:
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5.6455 -0.0000 -0.0001 1.0000 0.0000 0.0000
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-0.0000 6.0229 -0.0191 0.0000 0.9374 0.0079
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-0.0001 -0.0479 5.6957 0.0000 0.0031 0.9912
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2 0.001911771027531 590.4 164.00 -212.032976785580 -212.028097171332 -212.005660509079 -211.977343273440 0.0025 0.9989 -0.0005 -0.3382
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unit vectors of box grid cell
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in real space: in reciprocal space:
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5.6453 -0.0000 -0.0001 1.0000 0.0000 0.0000
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-0.0000 6.0227 -0.0194 0.0000 0.9374 0.0080
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-0.0001 -0.0489 5.6919 0.0000 0.0032 0.9918
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3 0.001906256903623 559.7 165.46 -212.032939285035 -212.028063384725 -212.005939575553 -211.977347017754 0.0025 1.0288 -0.0005 -0.3441
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unit vectors of box grid cell
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in real space: in reciprocal space:
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5.6450 -0.0001 -0.0001 1.0000 0.0000 0.0000
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-0.0000 6.0226 -0.0198 0.0000 0.9373 0.0082
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-0.0001 -0.0498 5.6882 0.0000 0.0033 0.9924
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4 0.001898367194545 530.0 166.84 -212.032883856189 -212.028011592415 -212.006192953131 -211.977354085435 0.0025 1.0588 -0.0005 -0.3501
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unit vectors of box grid cell
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in real space: in reciprocal space:
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5.6447 -0.0001 -0.0001 1.0000 0.0000 0.0000
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-0.0000 6.0224 -0.0202 0.0000 0.9373 0.0084
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-0.0001 -0.0508 5.6846 0.0000 0.0033 0.9930
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5 0.001891429249869 501.3 168.16 -212.032810956025 -212.027942251172 -212.006420148003 -211.977360320547 0.0025 1.0891 -0.0005 -0.3561
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unit vectors of box grid cell
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in real space: in reciprocal space:
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5.6443 -0.0001 -0.0001 1.0000 0.0000 0.0000
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-0.0000 6.0223 -0.0206 0.0000 0.9373 0.0085
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-0.0001 -0.0518 5.6811 0.0000 0.0034 0.9936
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6 0.001887983713305 473.4 169.41 -212.032720688351 -212.027855463566 -212.006623610038 -211.977365309933 0.0025 1.1195 -0.0005 -0.3622
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unit vectors of box grid cell
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in real space: in reciprocal space:
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5.6439 -0.0001 -0.0001 1.0000 0.0000 0.0000
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-0.0000 6.0222 -0.0210 0.0000 0.9372 0.0087
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-0.0001 -0.0528 5.6777 0.0000 0.0035 0.9941
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7 0.001889108297906 446.4 170.58 -212.032617212933 -212.027755387863 -212.006807818947 -211.977372132481 0.0026 1.1500 -0.0005 -0.3682
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unit vectors of box grid cell
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in real space: in reciprocal space:
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5.6435 -0.0001 -0.0001 1.0000 0.0000 0.0000
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-0.0000 6.0220 -0.0214 0.0000 0.9372 0.0089
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-0.0001 -0.0539 5.6745 0.0000 0.0035 0.9946
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8 0.001893589283872 420.5 171.66 -212.032495066328 -212.027636559719 -212.006965449883 -211.977374185830 0.0026 1.1807 -0.0005 -0.3743
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unit vectors of box grid cell
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in real space: in reciprocal space:
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5.6431 -0.0001 -0.0001 1.0000 0.0000 0.0000
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-0.0000 6.0219 -0.0218 0.0000 0.9371 0.0091
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-0.0001 -0.0549 5.6714 0.0000 0.0036 0.9950
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9 0.001898134814211 396.0 172.65 -212.032359823729 -212.027504554604 -212.007098755924 -211.977376263364 0.0026 1.2116 -0.0005 -0.3804
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unit vectors of box grid cell
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in real space: in reciprocal space:
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5.6426 -0.0001 -0.0001 1.0000 0.0000 0.0000
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-0.0000 6.0217 -0.0222 0.0000 0.9371 0.0092
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-0.0001 -0.0559 5.6684 0.0000 0.0037 0.9955
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10 0.001899249727633 373.0 173.55 -212.032208790014 -212.027356678826 -212.007201717230 -211.977374854831 0.0026 1.2425 -0.0005 -0.3866
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unit vectors of box grid cell
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in real space: in reciprocal space:
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5.6421 -0.0001 -0.0001 1.0000 0.0000 0.0000
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-0.0000 6.0216 -0.0227 0.0000 0.9370 0.0094
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-0.0001 -0.0570 5.6656 0.0000 0.0037 0.9959
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11 0.001895211387393 351.6 174.38 -212.032047666971 -212.027198636222 -212.007278305494 -211.977374554076 0.0026 1.2736 -0.0005 -0.3928
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unit vectors of box grid cell
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in real space: in reciprocal space:
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5.6415 -0.0001 -0.0001 1.0000 0.0000 0.0000
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-0.0000 6.0215 -0.0231 0.0000 0.9369 0.0096
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-0.0001 -0.0581 5.6628 0.0000 0.0038 0.9963
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12 0.001886688971101 331.5 175.16 -212.031877942699 -212.027031916806 -212.007330797307 -211.977375891701 0.0026 1.3048 -0.0005 -0.3990
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unit vectors of box grid cell
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in real space: in reciprocal space:
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5.6410 -0.0001 -0.0001 1.0000 0.0000 0.0000
|
|
-0.0001 6.0213 -0.0235 0.0000 0.9369 0.0098
|
|
-0.0001 -0.0591 5.6602 0.0000 0.0039 0.9967
|
|
13 0.001876280478568 312.7 175.88 -212.031698817756 -212.026855722373 -212.007361379419 -211.977377489146 0.0026 1.3361 -0.0005 -0.4053
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6404 -0.0001 -0.0001 1.0000 0.0000 0.0000
|
|
-0.0001 6.0212 -0.0239 0.0000 0.9368 0.0100
|
|
-0.0001 -0.0602 5.6576 0.0000 0.0040 0.9970
|
|
14 0.001867429401707 294.9 176.52 -212.031509888113 -212.026669649347 -212.007373295079 -211.977378289972 0.0026 1.3675 -0.0005 -0.4116
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6398 -0.0001 -0.0001 1.0000 0.0000 0.0000
|
|
-0.0001 6.0211 -0.0244 0.0000 0.9367 0.0102
|
|
-0.0001 -0.0614 5.6552 0.0000 0.0040 0.9973
|
|
15 0.001862638418414 278.1 177.08 -212.031312604582 -212.026475148549 -212.007370335275 -211.977378774051 0.0026 1.3989 -0.0005 -0.4179
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6392 -0.0002 -0.0001 1.0000 0.0000 0.0000
|
|
-0.0001 6.0209 -0.0248 0.0000 0.9366 0.0104
|
|
-0.0001 -0.0625 5.6529 0.0000 0.0041 0.9976
|
|
16 0.001861769316312 262.4 177.54 -212.031105535532 -212.026270788472 -212.007350832813 -211.977376572962 0.0026 1.4304 -0.0005 -0.4242
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6385 -0.0002 -0.0001 1.0000 0.0000 0.0000
|
|
-0.0001 6.0208 -0.0253 0.0000 0.9365 0.0105
|
|
-0.0001 -0.0636 5.6507 0.0000 0.0042 0.9979
|
|
17 0.001862058187495 247.8 177.92 -212.030893206926 -212.026061095811 -212.007316836319 -211.977375582256 0.0026 1.4620 -0.0005 -0.4306
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6378 -0.0002 -0.0001 1.0000 0.0000 0.0000
|
|
-0.0001 6.0207 -0.0257 0.0000 0.9365 0.0107
|
|
-0.0001 -0.0648 5.6486 0.0000 0.0043 0.9981
|
|
18 0.001860120005194 234.4 178.23 -212.030680415232 -212.025850868531 -212.007270224451 -211.977380076940 0.0026 1.4937 -0.0005 -0.4370
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6371 -0.0002 -0.0001 1.0000 0.0000 0.0000
|
|
-0.0001 6.0205 -0.0262 0.0000 0.9364 0.0109
|
|
-0.0001 -0.0659 5.6466 0.0000 0.0043 0.9984
|
|
19 0.001854246753819 222.3 178.51 -212.030459306751 -212.025632255004 -212.007201822605 -211.977381573835 0.0026 1.5254 -0.0005 -0.4434
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6364 -0.0002 -0.0001 1.0000 0.0000 0.0000
|
|
-0.0001 6.0204 -0.0266 0.0000 0.9363 0.0111
|
|
-0.0001 -0.0671 5.6447 0.0000 0.0044 0.9986
|
|
20 0.001845334324728 211.2 178.73 -212.030233445689 -212.025408821675 -212.007116512683 -211.977383066087 0.0026 1.5571 -0.0005 -0.4499
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6356 -0.0002 -0.0001 1.0000 0.0000 0.0000
|
|
-0.0001 6.0203 -0.0271 0.0000 0.9362 0.0113
|
|
-0.0001 -0.0683 5.6429 0.0000 0.0045 0.9988
|
|
21 0.001836167272738 201.2 178.89 -212.030001726366 -212.025179464830 -212.007016492956 -211.977383034663 0.0026 1.5889 -0.0005 -0.4564
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6348 -0.0002 -0.0001 1.0000 0.0000 0.0000
|
|
-0.0001 6.0201 -0.0276 0.0000 0.9360 0.0115
|
|
-0.0001 -0.0695 5.6412 0.0000 0.0046 0.9989
|
|
22 0.001829676198454 192.0 178.97 -212.029766791198 -212.024946828313 -212.006907673473 -211.977383598450 0.0027 1.6207 -0.0005 -0.4629
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6340 -0.0002 -0.0001 1.0000 0.0000 0.0000
|
|
-0.0001 6.0200 -0.0280 0.0000 0.9359 0.0117
|
|
-0.0001 -0.0707 5.6396 0.0000 0.0047 0.9991
|
|
23 0.001827021903638 183.6 178.97 -212.029529249853 -212.024711522707 -212.006791877335 -211.977384622763 0.0027 1.6525 -0.0005 -0.4695
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6332 -0.0002 -0.0001 1.0000 0.0000 0.0000
|
|
-0.0001 6.0199 -0.0285 0.0000 0.9358 0.0119
|
|
-0.0001 -0.0719 5.6381 0.0000 0.0047 0.9992
|
|
24 0.001826604043740 176.1 178.90 -212.029289550830 -212.024473997200 -212.006668089116 -211.977385939634 0.0027 1.6844 -0.0006 -0.4761
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6323 -0.0002 -0.0001 1.0000 0.0000 0.0000
|
|
-0.0001 6.0198 -0.0290 0.0000 0.9357 0.0121
|
|
-0.0001 -0.0732 5.6366 0.0000 0.0048 0.9993
|
|
25 0.001825011646128 169.3 178.80 -212.029041026037 -212.024227584573 -212.006526717413 -211.977380638412 0.0027 1.7163 -0.0006 -0.4827
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6315 -0.0002 -0.0001 1.0000 0.0000 0.0000
|
|
-0.0001 6.0196 -0.0295 0.0000 0.9356 0.0124
|
|
-0.0001 -0.0744 5.6353 0.0000 0.0049 0.9994
|
|
26 0.001819556334983 163.4 178.68 -212.028780608999 -212.023969219743 -212.006362530422 -211.977365451074 0.0027 1.7482 -0.0006 -0.4893
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6306 -0.0002 -0.0001 1.0000 0.0000 0.0000
|
|
-0.0001 6.0195 -0.0300 0.0000 0.9355 0.0126
|
|
-0.0001 -0.0757 5.6341 0.0000 0.0050 0.9995
|
|
27 0.001810379934206 158.3 178.55 -212.028532151778 -212.023722756781 -212.006199832904 -211.977363812427 0.0027 1.7801 -0.0006 -0.4960
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6297 -0.0002 -0.0001 1.0000 0.0000 0.0000
|
|
-0.0001 6.0194 -0.0305 0.0000 0.9353 0.0128
|
|
-0.0001 -0.0770 5.6329 0.0000 0.0051 0.9995
|
|
28 0.001800033241024 154.0 178.38 -212.028284299568 -212.023476843303 -212.006030136878 -211.977363956334 0.0027 1.8120 -0.0006 -0.5027
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6288 -0.0002 -0.0002 1.0000 0.0000 0.0000
|
|
-0.0001 6.0192 -0.0310 0.0000 0.9352 0.0130
|
|
-0.0001 -0.0783 5.6318 0.0000 0.0051 0.9995
|
|
29 0.001791405166862 150.4 178.14 -212.028036914254 -212.023231343585 -212.005856693060 -211.977365539543 0.0027 1.8439 -0.0006 -0.5094
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6278 -0.0002 -0.0002 1.0000 0.0000 0.0000
|
|
-0.0001 6.0191 -0.0315 0.0000 0.9351 0.0132
|
|
-0.0001 -0.0796 5.6308 0.0000 0.0052 0.9995
|
|
30 0.001786055204546 147.4 177.83 -212.027789115982 -212.022985379704 -212.005680586161 -211.977367432860 0.0027 1.8759 -0.0006 -0.5162
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6269 -0.0002 -0.0002 1.0000 0.0000 0.0000
|
|
-0.0001 6.0190 -0.0320 0.0000 0.9349 0.0134
|
|
-0.0002 -0.0809 5.6299 0.0000 0.0053 0.9995
|
|
31 0.001783266146629 144.9 177.46 -212.027540093171 -212.022738141360 -212.005500374590 -211.977368328605 0.0027 1.9078 -0.0006 -0.5230
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6259 -0.0002 -0.0002 1.0000 0.0000 0.0000
|
|
-0.0001 6.0188 -0.0325 0.0000 0.9348 0.0137
|
|
-0.0002 -0.0822 5.6290 0.0000 0.0054 0.9995
|
|
32 0.001780394785668 142.9 177.07 -212.027289654588 -212.022489438122 -212.005313527322 -211.977367826954 0.0027 1.9397 -0.0006 -0.5298
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6249 -0.0002 -0.0002 1.0000 0.0000 0.0000
|
|
-0.0001 6.0187 -0.0331 0.0000 0.9346 0.0139
|
|
-0.0002 -0.0836 5.6283 0.0000 0.0055 0.9995
|
|
33 0.001774717309129 141.4 176.68 -212.027038820518 -212.022240291071 -212.005118995925 -211.977367138996 0.0027 1.9717 -0.0006 -0.5367
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6239 -0.0002 -0.0002 1.0000 0.0000 0.0000
|
|
-0.0001 6.0185 -0.0336 0.0000 0.9345 0.0141
|
|
-0.0002 -0.0849 5.6275 0.0000 0.0056 0.9994
|
|
34 0.001765657677300 140.4 176.29 -212.026787876111 -212.021990986610 -212.004916923622 -211.977366533749 0.0027 2.0036 -0.0006 -0.5436
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6228 -0.0002 -0.0002 1.0000 0.0000 0.0000
|
|
-0.0001 6.0184 -0.0341 0.0000 0.9344 0.0143
|
|
-0.0002 -0.0863 5.6269 0.0000 0.0057 0.9994
|
|
35 0.001755260258210 139.9 175.87 -212.026536534377 -212.021741239678 -212.004709158601 -211.977365354271 0.0027 2.0355 -0.0006 -0.5505
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6218 -0.0002 -0.0002 1.0000 0.0000 0.0000
|
|
-0.0001 6.0182 -0.0347 0.0000 0.9342 0.0146
|
|
-0.0002 -0.0877 5.6263 0.0000 0.0058 0.9993
|
|
36 0.001746242627053 140.0 175.41 -212.026278392908 -212.021484650280 -212.004492270622 -211.977356981097 0.0027 2.0674 -0.0006 -0.5574
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6207 -0.0002 -0.0002 1.0000 0.0000 0.0000
|
|
-0.0001 6.0181 -0.0352 0.0000 0.9341 0.0148
|
|
-0.0002 -0.0891 5.6258 0.0000 0.0058 0.9992
|
|
37 0.001740078291175 140.4 174.87 -212.026031844243 -212.021239613370 -212.004286683073 -211.977359905589 0.0027 2.0993 -0.0006 -0.5644
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6196 -0.0002 -0.0002 1.0000 0.0000 0.0000
|
|
-0.0001 6.0179 -0.0358 0.0000 0.9339 0.0150
|
|
-0.0002 -0.0905 5.6254 0.0000 0.0059 0.9991
|
|
38 0.001736331528423 141.1 174.29 -212.025785556671 -212.020994799123 -212.004080931647 -211.977362686382 0.0027 2.1312 -0.0006 -0.5714
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6185 -0.0002 -0.0002 1.0000 0.0000 0.0000
|
|
-0.0001 6.0177 -0.0363 0.0000 0.9338 0.0153
|
|
-0.0002 -0.0919 5.6250 0.0000 0.0060 0.9989
|
|
39 0.001732974111116 142.2 173.69 -212.025539124987 -212.020749803504 -212.003872670425 -211.977364659018 0.0027 2.1631 -0.0006 -0.5785
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6174 -0.0002 -0.0002 1.0000 0.0000 0.0000
|
|
-0.0001 6.0176 -0.0369 0.0000 0.9336 0.0155
|
|
-0.0002 -0.0934 5.6247 0.0000 0.0061 0.9988
|
|
40 0.001727660309837 143.5 173.09 -212.025290103041 -212.020502181045 -212.003657563491 -211.977363545617 0.0027 2.1950 -0.0006 -0.5855
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6163 -0.0002 -0.0002 1.0000 0.0000 0.0000
|
|
-0.0001 6.0174 -0.0374 0.0000 0.9334 0.0157
|
|
-0.0002 -0.0948 5.6244 0.0000 0.0062 0.9987
|
|
41 0.001719449092069 145.0 172.51 -212.025038484158 -212.020251925778 -212.003435351581 -211.977359769359 0.0027 2.2268 -0.0006 -0.5926
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6152 -0.0002 -0.0002 1.0000 0.0000 0.0000
|
|
-0.0001 6.0172 -0.0380 0.0000 0.9333 0.0160
|
|
-0.0002 -0.0963 5.6242 0.0000 0.0063 0.9985
|
|
42 0.001709722134744 146.9 171.90 -212.024786195337 -212.020000965912 -212.003209629472 -211.977355281816 0.0027 2.2587 -0.0006 -0.5998
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6140 -0.0001 -0.0002 1.0000 0.0000 0.0000
|
|
-0.0001 6.0170 -0.0386 0.0000 0.9331 0.0162
|
|
-0.0002 -0.0978 5.6241 0.0000 0.0064 0.9983
|
|
43 0.001701017121105 149.0 171.26 -212.024534554154 -212.019750620880 -212.002984214111 -211.977351084083 0.0027 2.2905 -0.0006 -0.6069
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6129 -0.0001 -0.0002 1.0000 0.0000 0.0000
|
|
-0.0001 6.0169 -0.0392 0.0000 0.9330 0.0165
|
|
-0.0002 -0.0993 5.6240 0.0000 0.0065 0.9981
|
|
44 0.001694771948304 151.4 170.56 -212.024282737624 -212.019500069920 -212.002759949821 -211.977346299411 0.0027 2.3223 -0.0006 -0.6141
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6117 -0.0001 -0.0002 1.0000 0.0000 0.0000
|
|
-0.0001 6.0167 -0.0397 0.0000 0.9328 0.0167
|
|
-0.0002 -0.1008 5.6240 0.0000 0.0066 0.9979
|
|
45 0.001690382684218 153.9 169.81 -212.024031830926 -212.019250400302 -212.002537769222 -211.977342203186 0.0027 2.3542 -0.0006 -0.6214
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6105 -0.0001 -0.0002 1.0000 0.0000 0.0000
|
|
-0.0000 6.0165 -0.0403 0.0000 0.9326 0.0170
|
|
-0.0002 -0.1023 5.6240 0.0000 0.0067 0.9977
|
|
46 0.001686033582737 156.6 169.04 -212.023783885346 -212.019003664858 -212.002318121555 -211.977340843923 0.0026 2.3860 -0.0006 -0.6286
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6093 -0.0001 -0.0002 1.0000 0.0000 0.0000
|
|
-0.0000 6.0163 -0.0409 0.0000 0.9325 0.0172
|
|
-0.0002 -0.1038 5.6240 0.0000 0.0068 0.9975
|
|
47 0.001679941896253 159.4 168.28 -212.023534829254 -212.018755792915 -212.002095286329 -211.977338114922 0.0026 2.4177 -0.0006 -0.6359
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6081 -0.0001 -0.0002 1.0000 0.0000 0.0000
|
|
-0.0000 6.0160 -0.0415 0.0000 0.9323 0.0175
|
|
-0.0002 -0.1053 5.6241 0.0000 0.0069 0.9973
|
|
48 0.001671296508172 162.3 167.53 -212.023283501480 -212.018505623989 -212.001867748204 -211.977333172499 0.0026 2.4495 -0.0006 -0.6432
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6069 -0.0001 -0.0002 1.0000 0.0000 0.0000
|
|
-0.0000 6.0158 -0.0421 0.0000 0.9321 0.0177
|
|
-0.0002 -0.1069 5.6242 0.0000 0.0070 0.9970
|
|
49 0.001660851280842 165.4 166.77 -212.023034733288 -212.018257990220 -212.001641586035 -211.977331206333 0.0026 2.4813 -0.0006 -0.6506
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6056 -0.0001 -0.0003 1.0000 0.0000 0.0000
|
|
-0.0000 6.0156 -0.0427 0.0000 0.9320 0.0180
|
|
-0.0002 -0.1084 5.6244 0.0000 0.0071 0.9968
|
|
50 0.001650528339470 168.5 165.98 -212.022787186984 -212.018011555265 -212.001417439107 -211.977330786955 0.0026 2.5130 -0.0006 -0.6580
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6044 -0.0001 -0.0003 1.0000 0.0000 0.0000
|
|
-0.0000 6.0154 -0.0433 0.0000 0.9318 0.0182
|
|
-0.0002 -0.1100 5.6247 0.0000 0.0072 0.9965
|
|
51 0.001641787165253 171.8 165.15 -212.022538735679 -212.017764193998 -212.001194534292 -211.977329526953 0.0026 2.5447 -0.0006 -0.6654
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6032 -0.0001 -0.0003 1.0000 0.0000 0.0000
|
|
-0.0000 6.0151 -0.0439 0.0000 0.9316 0.0185
|
|
-0.0002 -0.1116 5.6249 0.0000 0.0073 0.9963
|
|
52 0.001634309172001 175.2 164.27 -212.022290656733 -212.017517185603 -212.000974058236 -211.977328785480 0.0026 2.5764 -0.0006 -0.6729
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6019 -0.0001 -0.0003 1.0000 0.0000 0.0000
|
|
-0.0000 6.0149 -0.0446 0.0000 0.9315 0.0187
|
|
-0.0003 -0.1132 5.6252 0.0000 0.0074 0.9960
|
|
53 0.001626505222530 178.7 163.38 -212.022040708214 -212.017268289634 -212.000752525227 -211.977326545520 0.0026 2.6081 -0.0006 -0.6803
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6006 -0.0001 -0.0003 1.0000 0.0000 0.0000
|
|
-0.0000 6.0146 -0.0452 0.0000 0.9313 0.0190
|
|
-0.0003 -0.1148 5.6256 0.0000 0.0075 0.9957
|
|
54 0.001617020612977 182.1 162.49 -212.021754702902 -212.016983319874 -212.000494462613 -211.977288598938 0.0026 2.6398 -0.0006 -0.6879
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5993 -0.0000 -0.0003 1.0000 0.0000 0.0000
|
|
-0.0000 6.0143 -0.0458 0.0000 0.9311 0.0193
|
|
-0.0003 -0.1164 5.6259 0.0000 0.0076 0.9954
|
|
55 0.001605647565487 185.6 161.60 -212.021435816793 -212.016665452989 -212.000203039343 -211.977218250932 0.0026 2.6715 -0.0006 -0.6954
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5981 -0.0000 -0.0003 1.0000 0.0000 0.0000
|
|
-0.0000 6.0140 -0.0464 0.0000 0.9310 0.0195
|
|
-0.0003 -0.1180 5.6264 0.0000 0.0077 0.9951
|
|
56 0.001593005575085 189.1 160.71 -212.021194391117 -212.016425030895 -211.999989412996 -211.977225972301 0.0026 2.7032 -0.0006 -0.7030
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5968 -0.0000 -0.0003 1.0000 0.0000 0.0000
|
|
-0.0000 6.0138 -0.0471 0.0000 0.9308 0.0198
|
|
-0.0003 -0.1196 5.6268 0.0000 0.0078 0.9948
|
|
57 0.001580124307585 192.6 159.80 -212.020943493677 -212.016175122463 -211.999767540203 -211.977224622824 0.0026 2.7348 -0.0006 -0.7106
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5955 -0.0000 -0.0003 1.0000 0.0000 0.0000
|
|
-0.0000 6.0135 -0.0477 0.0000 0.9307 0.0201
|
|
-0.0003 -0.1213 5.6273 0.0000 0.0079 0.9945
|
|
58 0.001568110847060 196.1 158.86 -212.020692419929 -212.015925024537 -211.999547513429 -211.977223121414 0.0026 2.7665 -0.0006 -0.7183
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5942 0.0000 -0.0003 1.0000 0.0000 0.0000
|
|
-0.0000 6.0131 -0.0483 0.0000 0.9305 0.0203
|
|
-0.0003 -0.1229 5.6278 0.0001 0.0080 0.9942
|
|
59 0.001557147037994 199.6 157.90 -212.020441258922 -212.015674827614 -211.999329376559 -211.977221268440 0.0026 2.7981 -0.0006 -0.7260
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5929 0.0000 -0.0003 1.0000 0.0000 0.0000
|
|
0.0000 6.0128 -0.0490 -0.0000 0.9303 0.0206
|
|
-0.0003 -0.1246 5.6283 0.0001 0.0081 0.9939
|
|
60 0.001546212543307 203.2 156.92 -212.020189478131 -212.015424000366 -211.999111721148 -211.977218626171 0.0026 2.8297 -0.0006 -0.7337
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5915 0.0000 -0.0003 1.0000 -0.0000 0.0000
|
|
0.0000 6.0125 -0.0496 -0.0000 0.9302 0.0209
|
|
-0.0003 -0.1262 5.6289 0.0001 0.0082 0.9935
|
|
61 0.001534215370968 206.7 155.94 -212.019938721378 -212.015174187397 -211.998895208415 -211.977216913341 0.0026 2.8613 -0.0006 -0.7415
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5902 0.0000 -0.0003 1.0000 -0.0000 0.0000
|
|
0.0000 6.0121 -0.0503 -0.0000 0.9300 0.0211
|
|
-0.0003 -0.1279 5.6295 0.0001 0.0083 0.9932
|
|
62 0.001521011906299 210.1 154.98 -212.019688285944 -212.014924686495 -211.998678717521 -211.977215130899 0.0026 2.8929 -0.0007 -0.7493
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5889 0.0000 -0.0003 1.0000 -0.0000 0.0000
|
|
0.0000 6.0118 -0.0509 -0.0000 0.9298 0.0214
|
|
-0.0003 -0.1296 5.6301 0.0001 0.0084 0.9929
|
|
63 0.001507138542944 213.5 154.03 -212.019437883059 -212.014675209409 -211.998462247266 -211.977212727949 0.0026 2.9245 -0.0007 -0.7571
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5875 0.0001 -0.0003 1.0000 -0.0000 0.0000
|
|
0.0000 6.0114 -0.0516 -0.0000 0.9297 0.0217
|
|
-0.0003 -0.1313 5.6307 0.0001 0.0085 0.9925
|
|
64 0.001493123046442 216.9 153.08 -212.019188064652 -212.014426308865 -211.998246902025 -211.977210274705 0.0026 2.9561 -0.0007 -0.7650
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5862 0.0001 -0.0003 1.0000 -0.0000 0.0000
|
|
0.0000 6.0110 -0.0522 -0.0000 0.9295 0.0219
|
|
-0.0003 -0.1330 5.6314 0.0001 0.0086 0.9922
|
|
65 0.001479327188940 220.2 152.13 -212.018939266651 -212.014178421888 -211.998033305877 -211.977208035670 0.0026 2.9877 -0.0007 -0.7729
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5849 0.0001 -0.0003 1.0000 -0.0000 0.0000
|
|
0.0000 6.0106 -0.0529 -0.0000 0.9294 0.0222
|
|
-0.0003 -0.1347 5.6321 0.0001 0.0087 0.9918
|
|
66 0.001465803604880 223.4 151.18 -212.018690864952 -212.013930925544 -211.997820333180 -211.977204845658 0.0026 3.0192 -0.0007 -0.7809
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5835 0.0001 -0.0003 1.0000 -0.0000 0.0000
|
|
0.0000 6.0102 -0.0535 -0.0000 0.9292 0.0225
|
|
-0.0003 -0.1364 5.6328 0.0001 0.0088 0.9915
|
|
67 0.001451957092557 226.7 150.25 -212.018444170166 -212.013685131403 -211.997608317148 -211.977201656894 0.0026 3.0508 -0.0007 -0.7888
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5822 0.0001 -0.0003 1.0000 -0.0000 0.0000
|
|
0.0000 6.0098 -0.0542 -0.0000 0.9290 0.0228
|
|
-0.0003 -0.1381 5.6335 0.0001 0.0089 0.9911
|
|
68 0.001436934034419 229.8 149.34 -212.018199774938 -212.013441632696 -211.997396940600 -211.977199037413 0.0026 3.0823 -0.0007 -0.7969
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5808 0.0001 -0.0003 1.0000 -0.0000 0.0000
|
|
0.0000 6.0094 -0.0549 -0.0000 0.9289 0.0230
|
|
-0.0003 -0.1398 5.6343 0.0001 0.0090 0.9907
|
|
69 0.001420621047988 232.9 148.48 -212.017955157826 -212.013197908295 -211.997183261225 -211.977194195134 0.0026 3.1139 -0.0007 -0.8049
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5794 0.0001 -0.0003 1.0000 -0.0000 0.0000
|
|
0.0000 6.0089 -0.0555 -0.0000 0.9287 0.0233
|
|
-0.0003 -0.1415 5.6351 0.0001 0.0092 0.9904
|
|
70 0.001403745674184 235.9 147.64 -212.017713165674 -212.012956805353 -211.996970184914 -211.977189351952 0.0026 3.1454 -0.0007 -0.8130
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5781 0.0001 -0.0003 1.0000 -0.0000 0.0000
|
|
0.0000 6.0085 -0.0562 -0.0000 0.9286 0.0236
|
|
-0.0003 -0.1432 5.6359 0.0001 0.0093 0.9900
|
|
71 0.001386911440126 238.9 146.85 -212.017475600303 -212.012720126254 -211.996759662023 -211.977185910657 0.0026 3.1770 -0.0007 -0.8211
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5767 0.0001 -0.0003 1.0000 -0.0000 0.0000
|
|
0.0001 6.0080 -0.0569 -0.0000 0.9284 0.0239
|
|
-0.0003 -0.1449 5.6367 0.0001 0.0094 0.9896
|
|
72 0.001370129857418 241.7 146.09 -212.017242097347 -212.012487507486 -211.996551141366 -211.977183382718 0.0026 3.2085 -0.0007 -0.8293
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5754 0.0002 -0.0003 1.0000 -0.0000 0.0000
|
|
0.0001 6.0075 -0.0575 -0.0000 0.9283 0.0241
|
|
-0.0003 -0.1467 5.6375 0.0001 0.0095 0.9892
|
|
73 0.001353251948121 244.5 145.38 -212.017011707013 -212.012258000204 -211.996343010409 -211.977180397483 0.0026 3.2400 -0.0007 -0.8375
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5740 0.0002 -0.0003 1.0000 -0.0000 0.0000
|
|
0.0001 6.0070 -0.0582 -0.0000 0.9282 0.0244
|
|
-0.0003 -0.1484 5.6383 0.0001 0.0096 0.9888
|
|
74 0.001336160241852 247.2 144.72 -212.016786005798 -212.012033181651 -211.996135928188 -211.977177836709 0.0026 3.2715 -0.0007 -0.8458
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5726 0.0002 -0.0003 1.0000 -0.0000 0.0000
|
|
0.0001 6.0065 -0.0589 -0.0000 0.9280 0.0247
|
|
-0.0003 -0.1501 5.6392 0.0001 0.0097 0.9885
|
|
75 0.001318540050450 249.8 144.13 -212.016562376462 -212.011810434961 -211.995926490374 -211.977172719538 0.0026 3.3031 -0.0007 -0.8540
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5713 0.0002 -0.0003 1.0000 -0.0000 0.0000
|
|
0.0001 6.0059 -0.0596 -0.0000 0.9279 0.0250
|
|
-0.0003 -0.1518 5.6401 0.0001 0.0098 0.9881
|
|
76 0.001300245322174 252.3 143.62 -212.016347055492 -212.011595996694 -211.995720455992 -211.977171058661 0.0026 3.3346 -0.0007 -0.8624
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5699 0.0002 -0.0003 1.0000 -0.0000 0.0000
|
|
0.0001 6.0054 -0.0602 -0.0000 0.9277 0.0253
|
|
-0.0003 -0.1536 5.6409 0.0001 0.0099 0.9877
|
|
77 0.001281723075263 254.7 143.18 -212.016136725716 -212.011386549683 -211.995514210817 -211.977168903392 0.0026 3.3661 -0.0007 -0.8707
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5685 0.0002 -0.0003 1.0000 -0.0000 0.0000
|
|
0.0001 6.0048 -0.0609 -0.0000 0.9276 0.0255
|
|
-0.0003 -0.1553 5.6418 0.0000 0.0100 0.9873
|
|
78 0.001263516032849 257.1 142.82 -212.015930982751 -212.011181689756 -211.995307002458 -211.977165084279 0.0026 3.3976 -0.0007 -0.8791
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5672 0.0002 -0.0003 1.0000 -0.0000 0.0000
|
|
0.0001 6.0042 -0.0616 -0.0000 0.9275 0.0258
|
|
-0.0003 -0.1570 5.6427 0.0000 0.0101 0.9869
|
|
79 0.001245638576504 259.3 142.55 -212.015733255939 -212.010984846759 -211.995101689690 -211.977162597641 0.0026 3.4291 -0.0007 -0.8876
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5658 0.0002 -0.0003 1.0000 -0.0000 0.0000
|
|
0.0001 6.0036 -0.0623 -0.0000 0.9273 0.0261
|
|
-0.0003 -0.1588 5.6437 0.0000 0.0102 0.9865
|
|
80 0.001227823935753 261.4 142.37 -212.015541187353 -212.010793663406 -211.994895163706 -211.977158780839 0.0026 3.4606 -0.0007 -0.8960
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5645 0.0002 -0.0003 1.0000 -0.0000 0.0000
|
|
0.0001 6.0030 -0.0629 -0.0000 0.9272 0.0264
|
|
-0.0003 -0.1605 5.6446 0.0000 0.0103 0.9861
|
|
81 0.001210149689761 263.4 142.31 -212.015358826193 -212.010612189400 -211.994690753378 -211.977157082031 0.0026 3.4921 -0.0007 -0.9046
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5631 0.0002 -0.0003 1.0000 -0.0000 0.0000
|
|
0.0001 6.0024 -0.0636 -0.0000 0.9271 0.0266
|
|
-0.0003 -0.1622 5.6455 0.0000 0.0104 0.9857
|
|
82 0.001192955937792 265.3 142.36 -212.015182470420 -212.010436722877 -211.994484210256 -211.977153112709 0.0026 3.5236 -0.0007 -0.9131
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5617 0.0003 -0.0003 1.0000 -0.0000 0.0000
|
|
0.0001 6.0017 -0.0643 -0.0000 0.9270 0.0269
|
|
-0.0002 -0.1639 5.6465 0.0000 0.0106 0.9853
|
|
83 0.001176398933523 267.0 142.53 -212.015015723185 -212.010270866835 -211.994278680276 -211.977150058189 0.0026 3.5551 -0.0007 -0.9217
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5604 0.0003 -0.0003 1.0000 -0.0000 0.0000
|
|
0.0001 6.0011 -0.0650 -0.0000 0.9269 0.0272
|
|
-0.0002 -0.1657 5.6475 0.0000 0.0107 0.9849
|
|
84 0.001160453703365 268.7 142.82 -212.014858153025 -212.010114189561 -211.994073120491 -211.977147097548 0.0026 3.5866 -0.0007 -0.9303
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5591 0.0003 -0.0003 1.0000 -0.0000 0.0000
|
|
0.0001 6.0004 -0.0656 -0.0000 0.9267 0.0275
|
|
-0.0002 -0.1674 5.6484 0.0000 0.0108 0.9845
|
|
85 0.001145060280827 270.2 143.26 -212.014711339749 -212.009968270761 -211.993868192433 -211.977145166738 0.0026 3.6181 -0.0007 -0.9390
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5577 0.0003 -0.0002 1.0000 -0.0000 0.0000
|
|
0.0001 5.9997 -0.0663 -0.0000 0.9266 0.0277
|
|
-0.0002 -0.1691 5.6494 0.0000 0.0109 0.9841
|
|
86 0.001129976661730 271.7 143.84 -212.014575270900 -212.009833098148 -211.993662771439 -211.977143629876 0.0026 3.6496 -0.0007 -0.9477
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5564 0.0003 -0.0002 1.0000 -0.0000 0.0000
|
|
0.0001 5.9990 -0.0670 -0.0000 0.9265 0.0280
|
|
-0.0002 -0.1708 5.6504 0.0000 0.0110 0.9837
|
|
87 0.001114833745892 273.0 144.58 -212.014449145859 -212.009707871454 -211.993455060870 -211.977141341466 0.0026 3.6811 -0.0007 -0.9565
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5551 0.0003 -0.0002 1.0000 -0.0000 0.0000
|
|
0.0001 5.9983 -0.0677 -0.0000 0.9264 0.0283
|
|
-0.0002 -0.1725 5.6514 0.0000 0.0111 0.9833
|
|
88 0.001099654345335 274.2 145.50 -212.014334317837 -212.009593944188 -211.993245798537 -211.977139322407 0.0026 3.7125 -0.0007 -0.9652
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5538 0.0003 -0.0002 1.0000 -0.0000 0.0000
|
|
0.0001 5.9975 -0.0683 -0.0000 0.9263 0.0285
|
|
-0.0002 -0.1742 5.6524 0.0000 0.0112 0.9829
|
|
89 0.001084905598980 275.3 146.59 -212.014254598967 -212.009515128535 -211.993058320023 -211.977160755522 0.0026 3.7440 -0.0007 -0.9741
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5524 0.0003 -0.0002 1.0000 -0.0000 0.0000
|
|
0.0001 5.9968 -0.0690 -0.0001 0.9262 0.0288
|
|
-0.0002 -0.1759 5.6534 0.0000 0.0113 0.9825
|
|
90 0.001071363600512 276.2 147.86 -212.014164455953 -212.009425890965 -211.992847066988 -211.977159616564 0.0026 3.7755 -0.0007 -0.9829
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5511 0.0003 -0.0002 1.0000 -0.0000 0.0000
|
|
0.0001 5.9960 -0.0697 -0.0001 0.9261 0.0291
|
|
-0.0002 -0.1776 5.6544 0.0000 0.0114 0.9821
|
|
91 0.001059430214447 277.0 149.31 -212.014086023544 -212.009348365867 -211.992633992366 -211.977157760152 0.0026 3.8070 -0.0007 -0.9918
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5499 0.0003 -0.0002 1.0000 -0.0000 0.0000
|
|
0.0001 5.9952 -0.0703 -0.0001 0.9261 0.0294
|
|
-0.0002 -0.1793 5.6554 0.0000 0.0115 0.9817
|
|
92 0.001048653593917 277.7 150.95 -212.014019771649 -212.009283022862 -211.992418455010 -211.977155310963 0.0026 3.8385 -0.0007 -1.0008
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5486 0.0003 -0.0002 1.0000 -0.0000 0.0000
|
|
0.0001 5.9944 -0.0710 -0.0001 0.9260 0.0296
|
|
-0.0002 -0.1809 5.6564 0.0000 0.0116 0.9813
|
|
93 0.001038342448600 278.3 152.80 -212.013965650203 -212.009229811790 -211.992199025872 -211.977151875053 0.0026 3.8700 -0.0007 -1.0097
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5473 0.0003 -0.0002 1.0000 -0.0000 0.0000
|
|
0.0001 5.9936 -0.0716 -0.0001 0.9259 0.0299
|
|
-0.0002 -0.1826 5.6574 0.0000 0.0117 0.9809
|
|
94 0.001028029989259 278.8 154.86 -212.013923505237 -212.009188578729 -211.991974400379 -211.977146992242 0.0026 3.9015 -0.0008 -1.0187
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5461 0.0003 -0.0002 1.0000 -0.0000 0.0000
|
|
0.0001 5.9927 -0.0723 -0.0001 0.9258 0.0301
|
|
-0.0002 -0.1842 5.6585 0.0000 0.0118 0.9805
|
|
95 0.001017829522299 279.1 157.16 -212.013893579121 -212.009159566044 -211.991744420702 -211.977140790858 0.0026 3.9330 -0.0008 -1.0278
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5448 0.0003 -0.0002 1.0000 -0.0000 0.0000
|
|
0.0001 5.9919 -0.0730 -0.0001 0.9258 0.0304
|
|
-0.0001 -0.1859 5.6595 0.0000 0.0119 0.9801
|
|
96 0.001008578476672 279.3 159.67 -212.013878546887 -212.009145448555 -211.991512072315 -211.977135820449 0.0026 3.9645 -0.0008 -1.0369
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5436 0.0003 -0.0001 1.0000 -0.0000 0.0000
|
|
0.0001 5.9910 -0.0736 -0.0001 0.9257 0.0307
|
|
-0.0001 -0.1875 5.6605 0.0000 0.0120 0.9797
|
|
97 0.001001402662564 279.4 162.41 -212.013878497279 -212.009146314570 -211.991277893988 -211.977131885074 0.0026 3.9960 -0.0008 -1.0460
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5424 0.0003 -0.0001 1.0000 -0.0000 0.0000
|
|
0.0001 5.9901 -0.0743 -0.0001 0.9256 0.0309
|
|
-0.0001 -0.1891 5.6615 0.0000 0.0121 0.9794
|
|
98 0.000996828285812 279.3 165.37 -212.013893220374 -212.009161953632 -211.991041580382 -211.977128537969 0.0026 4.0275 -0.0008 -1.0551
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5412 0.0003 -0.0001 1.0000 -0.0000 0.0000
|
|
0.0001 5.9892 -0.0749 -0.0001 0.9256 0.0312
|
|
-0.0001 -0.1908 5.6626 0.0000 0.0122 0.9790
|
|
99 0.000994335078764 279.1 168.56 -212.013921384093 -212.009191033234 -211.990800894609 -211.977124457716 0.0026 4.0590 -0.0008 -1.0643
|
|
|
|
* Physical Quantities at step: 100
|
|
|
|
from rhoofr: total integrated electronic density
|
|
in g-space = 96.000000 in r-space = 96.000000
|
|
Total Electronic Pressure (GPa) -15.61369 100
|
|
Pressure of Nuclei (GPa) 0.20730 100
|
|
Pressure Total (GPa) 0.47661 100
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5400 0.0003 -0.0001 1.0000 -0.0000 0.0000
|
|
0.0001 5.9883 -0.0755 -0.0001 0.9255 0.0314
|
|
-0.0001 -0.1924 5.6636 0.0000 0.0123 0.9786
|
|
|
|
|
|
total energy = -212.01396390973 Hartree a.u.
|
|
kinetic energy = 94.10243 Hartree a.u.
|
|
electrostatic energy = -198.38786 Hartree a.u.
|
|
esr = 0.34910 Hartree a.u.
|
|
eself = 210.64152 Hartree a.u.
|
|
pseudopotential energy = -95.82834 Hartree a.u.
|
|
n-l pseudopotential energy = 36.46371 Hartree a.u.
|
|
exchange-correlation energy = -48.36391 Hartree a.u.
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
-23.06 -22.63 -22.03 -21.51 -21.46 -21.44 -21.41 -21.32 -21.04 -21.04
|
|
-20.74 -20.74 -10.65 -10.42 -10.40 -9.86 -8.22 -8.16 -7.95 -7.90
|
|
-7.84 -7.58 -7.40 -6.76 -5.71 -5.70 -5.67 -5.56 -5.55 -5.07
|
|
-4.80 -4.75 -4.54 -4.47 -4.13 -4.01 -3.79 -3.76 -3.57 -3.48
|
|
-3.41 -3.41 -3.16 -2.67 -2.43 -2.38 -2.35 -2.34
|
|
|
|
Allocated memory (kb) = 89900
|
|
|
|
CELL_PARAMETERS
|
|
9.23526675 0.00033656 -0.00019270
|
|
0.00057806 15.97120303 -0.31792096
|
|
-0.00021266 -0.19972989 9.43762681
|
|
|
|
System Density [g/cm^3] : 2.8992797000
|
|
|
|
|
|
System Volume [A.U.^3] : 1391.4476757956
|
|
|
|
|
|
Center of mass square displacement (a.u.): 0.037965
|
|
|
|
Total stress (GPa)
|
|
1.83361197 -0.04427157 0.04476672
|
|
-0.04427157 -4.25493099 1.27413846
|
|
0.04476672 1.27413846 3.85116156
|
|
ATOMIC_POSITIONS
|
|
O 0.30924452639411E+01 0.15066041179588E+02 0.66402860145374E+00
|
|
O 0.77098717928028E+01 0.70817997142786E+01 0.76321375085925E+00
|
|
O 0.23754383813273E+01 0.57638306896872E+01 0.42922605825576E+01
|
|
O 0.69942534919410E+01 0.13749495969501E+02 0.41932288693715E+01
|
|
O 0.37044391022583E+01 0.10773809191007E+02 0.68366261772856E+01
|
|
O 0.83217347890242E+01 0.27886744200638E+01 0.69377350717579E+01
|
|
O 0.37044167994105E+01 0.46691328671383E+01 0.86908678091167E+01
|
|
O 0.83224179534694E+01 0.12654314886570E+02 0.85926576355320E+01
|
|
O 0.30956521426244E+01 0.69314586406300E+00 0.54336554540788E+01
|
|
O 0.77133037508208E+01 0.86803577881577E+01 0.53333514484743E+01
|
|
O 0.23763004691878E+01 0.99922096859987E+01 0.17922376347007E+01
|
|
O 0.69937770969858E+01 0.20085209761713E+01 0.18936515411221E+01
|
|
Si 0.46410539057861E+00 0.78778510422487E+01 0.30466523864279E+01
|
|
Si 0.50817676068648E+01 -0.10730618356676E+00 0.31469301977032E+01
|
|
Si 0.20315218751943E+01 0.12263870778077E+02 -0.27059535032164E+00
|
|
Si 0.66482211002425E+01 0.42791989221160E+01 -0.17014612585182E+00
|
|
Si 0.20314095039356E+01 0.34938353913585E+01 0.63621293624400E+01
|
|
Si 0.66497190993495E+01 0.11480153200848E+02 0.62629657026040E+01
|
|
|
|
ATOMIC_VELOCITIES
|
|
O 0.13989013288822E-03 0.13684585430926E-03 -0.79372891516866E-05
|
|
O 0.13868640125171E-03 0.13561681412988E-03 -0.88347494989901E-05
|
|
O 0.24989653095849E-04 -0.94532346733465E-04 0.77342499007171E-04
|
|
O 0.23753634744605E-04 -0.92196980991569E-04 0.76524858461978E-04
|
|
O -0.16493504842717E-03 0.24224678534458E-03 -0.17423108243359E-04
|
|
O -0.16489658114307E-03 0.24207374806666E-03 -0.18028313837884E-04
|
|
O -0.16768605845605E-03 -0.23605967253002E-03 0.14553603074391E-04
|
|
O -0.16669678158628E-03 -0.23667027434191E-03 0.15037534117557E-04
|
|
O 0.14099613605963E-03 -0.13020747579780E-03 0.14852927051424E-04
|
|
O 0.14036136582966E-03 -0.13014598039453E-03 0.15375111710461E-04
|
|
O 0.22985707702962E-04 0.91685316328346E-04 -0.81028617884746E-04
|
|
O 0.21959083009525E-04 0.92232839954376E-04 -0.79147477543234E-04
|
|
Si 0.19509820376885E-03 -0.80604806831173E-06 -0.19508699962958E-05
|
|
Si 0.19580234176172E-03 -0.25200615051521E-05 -0.32725752232374E-06
|
|
Si -0.95660326023836E-04 0.18125051185068E-03 0.53800609549445E-04
|
|
Si -0.94072018495201E-04 0.18354605252452E-03 0.53560166829264E-04
|
|
Si -0.97937821223008E-04 -0.18617082395768E-03 -0.52753823949096E-04
|
|
Si -0.97177605484806E-04 -0.18723598932716E-03 -0.53064240489489E-04
|
|
|
|
|
|
|
|
Partial temperatures (for each ionic specie)
|
|
Species Temp (K) Mean Square Displacement (a.u.)
|
|
1 1.41E+02 9.4334E-02
|
|
2 2.34E+02 3.6087E-02
|
|
|
|
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
|
100 0.000992878502792 278.8 172.00 -212.013963909726 -212.009234474409 -211.990555416145 -211.977120689293 0.0026 4.0905 -0.0008 -1.0735
|
|
|
|
writing restart file: /home/fs395/scratch/QE/espresso/test-suite/..//tempdir/sio2_94.save
|
|
restart file written in 0.096 sec.
|
|
|
|
|
|
|
|
Averaged Physical Quantities
|
|
accumulated this run
|
|
ekinc : 0.00156 0.00156 (AU)
|
|
ekin : 94.30911 94.30911 (AU)
|
|
epot : -342.86788 -342.86788 (AU)
|
|
total energy : -212.02284 -212.02284 (AU)
|
|
temperature : 162.93765 162.93765 (K )
|
|
enthalpy : -212.01805 -212.01805 (AU)
|
|
econs : -212.00064 -212.00064 (AU)
|
|
pressure : 0.50034 0.50034 (Gpa)
|
|
volume : 1407.79368 1407.79368 (AU)
|
|
|
|
|
|
|
|
Called by MAIN_LOOP:
|
|
initialize : 5.96s CPU 1.69s WALL ( 1 calls)
|
|
main_loop : 151.22s CPU 54.72s WALL ( 100 calls)
|
|
cpr_total : 151.26s CPU 54.91s WALL ( 1 calls)
|
|
|
|
Called by INIT_RUN:
|
|
init_readfil : 0.20s CPU 0.16s WALL ( 1 calls)
|
|
|
|
Called by CPR:
|
|
cpr_md : 151.26s CPU 54.91s WALL ( 100 calls)
|
|
move_electro : 121.08s CPU 35.77s WALL ( 100 calls)
|
|
|
|
Called by CELL_DYNAMICS:
|
|
formf : 0.70s CPU 0.26s WALL ( 101 calls)
|
|
|
|
Called by move_electrons:
|
|
rhoofr : 73.20s CPU 22.37s WALL ( 100 calls)
|
|
vofrho : 4.94s CPU 1.54s WALL ( 100 calls)
|
|
dforce : 13.52s CPU 3.39s WALL ( 2400 calls)
|
|
calphi : 0.96s CPU 0.52s WALL ( 100 calls)
|
|
newd : 12.08s CPU 3.85s WALL ( 100 calls)
|
|
nlfl : 0.23s CPU 0.06s WALL ( 100 calls)
|
|
|
|
Called by ortho:
|
|
ortho_iter : 1.44s CPU 0.38s WALL ( 100 calls)
|
|
rsg : 0.04s CPU 0.04s WALL ( 100 calls)
|
|
rhoset : 0.56s CPU 0.54s WALL ( 100 calls)
|
|
sigset : 0.53s CPU 0.53s WALL ( 100 calls)
|
|
tauset : 0.53s CPU 0.53s WALL ( 100 calls)
|
|
ortho : 11.56s CPU 4.15s WALL ( 100 calls)
|
|
updatc : 0.69s CPU 0.27s WALL ( 100 calls)
|
|
|
|
Small boxes:
|
|
rhov : 6.78s CPU 1.98s WALL ( 100 calls)
|
|
fftb : 7.28s CPU 2.34s WALL ( 9800 calls)
|
|
|
|
Low-level routines:
|
|
prefor : 0.23s CPU 0.12s WALL ( 401 calls)
|
|
nlfq : 15.88s CPU 3.97s WALL ( 100 calls)
|
|
nlsm1 : 9.53s CPU 2.39s WALL ( 301 calls)
|
|
nlsm2 : 15.84s CPU 3.96s WALL ( 100 calls)
|
|
fft : 8.74s CPU 3.49s WALL ( 1300 calls)
|
|
ffts : 0.66s CPU 0.17s WALL ( 200 calls)
|
|
fftw : 10.91s CPU 3.53s WALL ( 7200 calls)
|
|
betagx : 3.55s CPU 0.91s WALL ( 1 calls)
|
|
qradx : 1.60s CPU 0.41s WALL ( 1 calls)
|
|
nlinit : 5.74s CPU 1.49s WALL ( 1 calls)
|
|
init_dim : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
newnlinit : 3.32s CPU 1.56s WALL ( 101 calls)
|
|
from_restart : 0.18s CPU 0.14s WALL ( 1 calls)
|
|
strucf : 0.08s CPU 0.02s WALL ( 101 calls)
|
|
calbec : 1.12s CPU 0.28s WALL ( 101 calls)
|
|
|
|
|
|
|
|
CP : 2m37.25s CPU 0m56.65s WALL
|
|
|
|
|
|
This run was terminated on: 23:40:49 2Mar2017
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|