mirror of https://gitlab.com/QEF/q-e.git
1253 lines
70 KiB
Plaintext
1253 lines
70 KiB
Plaintext
RUNNING ,mpirun -np 1 /scratch/rbertoss/q-e/test-suite/..//bin/cp.x -nk 1 -nd 1 -nb 1 -nt 1 -input sio2-us-lda-3.in
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Program CP v.7.2 starts on 19Jun2023 at 9:16:19
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Git branch: develop
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Last git commit: 5cb98de324dbf8b3779902ccffa2e2cf3c020bb5
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Last git commit date: Sat Jun 17 06:51:18 2023 +0000
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Last git commit subject: Merge branch 'rhocore-cleanup' into 'develop'
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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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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI & OpenMP), running on 1 processor cores
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Number of MPI processes: 1
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Threads/MPI process: 1
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MPI processes distributed on 1 nodes
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27414 MiB available memory on the printing compute node when the environment starts
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Reading input from sio2-us-lda-3.in
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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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/scratch/rbertoss/q-e/test-suite/..//pseudo/O.pz-rrkjus.UPF
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file format is UPF v.2
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Reading pseudopotential for specie # 2 from file :
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/scratch/rbertoss/q-e/test-suite/..//pseudo/Si.pz-vbc.UPF
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file format is UPF v.2
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file O.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
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Main Simulation Parameters (from input)
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---------------------------------------
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Restart Mode = 0 reset_counters
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Number of MD Steps = 100
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Print out every 10 MD Steps
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Reads from unit = 92
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Writes to unit = 93
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MD Simulation time step = 12.00
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Electronic fictitious mass (emass) = 700.00
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emass cut-off = 3.00
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Simulation Cell Parameters (from input)
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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
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( 1 1 0 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 = 99946.709
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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) = 9993.379
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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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Using Slab Decomposition
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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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| 64, 40 |
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Using Slab Decomposition
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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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| 45, 30 |
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Using Slab Decomposition
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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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9.28990 0.00000 0.00000
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0.00000 16.09066 0.00000
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0.00000 0.00000 10.21471
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cell at previous step : h(t-dt)
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9.28990 0.00000 0.00000
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0.00000 16.09066 0.00000
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0.00000 0.00000 10.21471
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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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Subspace diagonalization in iterative solution of the eigenvalue problem:
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a serial algorithm will be used
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Matrix Multiplication Performances
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ortho mmul, time for parallel driver = 0.00001 with 1 procs
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Constraints matrixes will be distributed block like on
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ortho sub-group = 1* 1 procs
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Pseudopotentials initialization
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-------------------------------
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is, nh(is), ngb, kkbeta, lmaxq = 1 8 3183 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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xml file says that dt = 15.000000000000000
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NOTE: the new behavior is to automatically perform a change of timestep when the old
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timestep written in the xml file is different from the input one
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!! RESCALING IONS AND ELECTRONS VELOCITIES
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old dt = 15.000000000000000
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new dt = 12.000000000000000
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tausm & xnhpm were rescaled
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Electron velocities rescaled
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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: vps(g=0)= -0.0096973 rhops(g=0)= -0.0037826
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formf: vps(g=0)= -0.0093695 rhops(g=0)= -0.0035749
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formf: vps(g=0)= -0.0092576 rhops(g=0)= -0.0035049
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formf: vps(g=0)= -0.0091550 rhops(g=0)= -0.0034412
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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: vps(g=0)= -0.0096549 rhops(g=0)= -0.0025217
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formf: vps(g=0)= -0.0093809 rhops(g=0)= -0.0023832
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formf: vps(g=0)= -0.0092851 rhops(g=0)= -0.0023366
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formf: vps(g=0)= -0.0091964 rhops(g=0)= -0.0022941
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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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formf: eself= 210.64152
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formf: vps(g=0)= -0.0099256 rhops(g=0)= -0.0039295
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formf: vps(g=0)= -0.0096973 rhops(g=0)= -0.0037826
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formf: vps(g=0)= -0.0093695 rhops(g=0)= -0.0035749
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formf: vps(g=0)= -0.0092576 rhops(g=0)= -0.0035049
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formf: vps(g=0)= -0.0091550 rhops(g=0)= -0.0034412
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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: vps(g=0)= -0.0096549 rhops(g=0)= -0.0025217
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formf: vps(g=0)= -0.0093809 rhops(g=0)= -0.0023832
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formf: vps(g=0)= -0.0092851 rhops(g=0)= -0.0023366
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formf: vps(g=0)= -0.0091964 rhops(g=0)= -0.0022941
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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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unit vectors of box grid cell
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in real space: in reciprocal space:
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5.5740 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 6.1287 0.0000 0.0000 0.9095
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nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
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1 0.000000434207034 0.1 0.01 -211.981897232306 -211.976707399455 -211.976705515850 -211.976704593042 -0.0000 0.0000 -0.0000 0.0000
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unit vectors of box grid cell
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in real space: in reciprocal space:
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5.5741 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 6.1285 0.0000 0.0000 0.9095
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2 0.000000547987719 0.8 0.06 -211.981912114731 -211.976722324514 -211.976705706889 -211.976704671139 -0.0000 -0.0000 -0.0000 -0.0001
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unit vectors of box grid cell
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in real space: in reciprocal space:
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5.5742 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 -0.0001 6.1283 0.0000 0.0000 0.9096
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3 0.000001195598770 2.2 0.16 -211.981940614891 -211.976750909507 -211.976706122702 -211.976704443667 -0.0000 -0.0000 -0.0000 -0.0002
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unit vectors of box grid cell
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in real space: in reciprocal space:
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5.5743 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 -0.0001 6.1279 0.0000 0.0000 0.9097
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4 0.000003599372055 4.3 0.28 -211.981983134648 -211.976793555861 -211.976708339158 -211.976704268956 -0.0000 -0.0001 -0.0000 -0.0004
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unit vectors of box grid cell
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in real space: in reciprocal space:
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5.5746 0.0000 -0.0000 1.0000 -0.0000 0.0000
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0.0000 6.0340 -0.0001 -0.0000 0.9239 0.0000
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-0.0000 -0.0001 6.1274 0.0000 0.0000 0.9098
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5 0.000008282463156 7.0 0.44 -211.982040584600 -211.976851174038 -211.976713190773 -211.976704465002 -0.0000 -0.0001 -0.0000 -0.0007
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unit vectors of box grid cell
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in real space: in reciprocal space:
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5.5748 0.0000 -0.0000 1.0000 -0.0000 0.0000
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0.0000 6.0340 -0.0001 -0.0000 0.9239 0.0000
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-0.0000 -0.0002 6.1269 0.0000 0.0000 0.9099
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6 0.000013721508411 10.5 0.65 -211.982112708540 -211.976923508250 -211.976718940174 -211.976704826692 -0.0000 -0.0002 -0.0000 -0.0011
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unit vectors of box grid cell
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in real space: in reciprocal space:
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5.5751 0.0000 -0.0000 1.0000 -0.0000 0.0000
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0.0000 6.0339 -0.0001 -0.0000 0.9240 0.0000
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-0.0000 -0.0003 6.1262 0.0000 0.0000 0.9100
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7 0.000017717510875 14.6 0.91 -211.982198553939 -211.977009606876 -211.976722800419 -211.976704777968 -0.0000 -0.0003 -0.0000 -0.0016
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unit vectors of box grid cell
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in real space: in reciprocal space:
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5.5754 0.0000 -0.0000 1.0000 -0.0000 0.0000
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0.0000 6.0339 -0.0001 -0.0000 0.9240 0.0000
|
|
-0.0000 -0.0003 6.1255 0.0000 0.0000 0.9102
|
|
8 0.000019832374239 19.6 1.24 -211.982298933898 -211.977110284089 -211.976724873263 -211.976704873645 -0.0000 -0.0004 -0.0000 -0.0021
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5758 0.0000 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0000 6.0339 -0.0002 -0.0000 0.9241 0.0001
|
|
-0.0000 -0.0004 6.1247 0.0000 0.0000 0.9104
|
|
9 0.000021687712813 25.3 1.62 -211.982414463885 -211.977226156232 -211.976726995552 -211.976705345755 -0.0000 -0.0004 -0.0001 -0.0027
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5762 0.0000 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0000 6.0339 -0.0002 -0.0000 0.9241 0.0001
|
|
-0.0000 -0.0005 6.1237 0.0000 0.0000 0.9106
|
|
10 0.000025538113820 31.7 2.04 -211.982502594500 -211.977314674406 -211.976689070507 -211.976663859473 -0.0000 -0.0005 -0.0001 -0.0033
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5766 0.0000 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0000 6.0339 -0.0002 -0.0000 0.9242 0.0001
|
|
-0.0000 -0.0006 6.1227 0.0000 0.0000 0.9108
|
|
11 0.000032995041252 38.8 2.46 -211.982646914563 -211.977459427700 -211.976696446532 -211.976664166712 -0.0000 -0.0006 -0.0001 -0.0041
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5771 0.0000 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0000 6.0339 -0.0003 -0.0000 0.9243 0.0001
|
|
-0.0000 -0.0007 6.1216 0.0000 0.0000 0.9111
|
|
12 0.000043907782717 46.5 2.91 -211.982806326492 -211.977619318941 -211.976707489844 -211.976664798584 -0.0000 -0.0007 -0.0001 -0.0049
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5776 0.0000 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0000 6.0338 -0.0003 -0.0000 0.9244 0.0001
|
|
-0.0000 -0.0008 6.1204 0.0000 0.0000 0.9113
|
|
13 0.000055772212538 55.0 3.41 -211.982981187485 -211.977794706197 -211.976719835914 -211.976665910470 -0.0000 -0.0008 -0.0001 -0.0058
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5781 0.0000 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0000 6.0338 -0.0004 -0.0000 0.9245 0.0001
|
|
-0.0000 -0.0010 6.1190 0.0000 0.0001 0.9116
|
|
14 0.000065227337277 64.3 3.97 -211.983171138381 -211.977985231701 -211.976729980061 -211.976667377765 -0.0000 -0.0009 -0.0001 -0.0067
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5787 0.0000 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0000 6.0338 -0.0004 -0.0000 0.9246 0.0002
|
|
-0.0000 -0.0011 6.1176 0.0000 0.0001 0.9119
|
|
15 0.000070914588037 74.4 4.61 -211.983376326176 -211.978191044138 -211.976736700723 -211.976669358734 -0.0000 -0.0010 -0.0001 -0.0077
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5793 0.0000 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0000 6.0337 -0.0005 -0.0000 0.9247 0.0002
|
|
-0.0000 -0.0012 6.1161 0.0000 0.0001 0.9122
|
|
16 0.000074736208893 85.4 5.31 -211.983596587994 -211.978411982248 -211.976741344873 -211.976671317278 -0.0000 -0.0011 -0.0001 -0.0088
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5800 0.0000 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0000 6.0337 -0.0006 -0.0000 0.9248 0.0002
|
|
-0.0000 -0.0014 6.1145 0.0000 0.0001 0.9126
|
|
17 0.000080409163796 97.2 6.03 -211.983832191660 -211.978648315125 -211.976747649395 -211.976673285332 -0.0000 -0.0011 -0.0001 -0.0100
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5807 0.0001 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0000 6.0337 -0.0006 -0.0000 0.9249 0.0002
|
|
-0.0000 -0.0016 6.1128 0.0000 0.0001 0.9130
|
|
18 0.000090925742026 109.7 6.76 -211.984083772601 -211.978900679121 -211.976759208802 -211.976675867613 -0.0000 -0.0012 -0.0001 -0.0113
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5814 0.0001 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0000 6.0336 -0.0007 -0.0000 0.9251 0.0003
|
|
-0.0000 -0.0017 6.1110 0.0000 0.0001 0.9133
|
|
19 0.000106619418907 123.0 7.49 -211.984350013204 -211.979167757502 -211.976774888301 -211.976677591030 0.0000 -0.0012 -0.0001 -0.0126
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5822 0.0001 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0000 6.0336 -0.0008 -0.0000 0.9252 0.0003
|
|
-0.0000 -0.0019 6.1091 0.0000 0.0001 0.9137
|
|
20 0.000124756573376 137.0 8.26 -211.984632013285 -211.979450651275 -211.976792847943 -211.976679342069 0.0000 -0.0011 -0.0001 -0.0140
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5830 0.0001 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0000 6.0335 -0.0008 -0.0000 0.9253 0.0003
|
|
-0.0000 -0.0021 6.1071 0.0000 0.0001 0.9142
|
|
21 0.000141166640268 151.8 9.09 -211.984929788714 -211.979749378024 -211.976808899250 -211.976681096428 0.0000 -0.0011 -0.0001 -0.0154
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5838 0.0001 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0000 6.0335 -0.0009 -0.0000 0.9255 0.0003
|
|
-0.0000 -0.0023 6.1050 0.0000 0.0001 0.9146
|
|
22 0.000153140060267 167.5 10.01 -211.985242497963 -211.980063098344 -211.976819495421 -211.976682008914 0.0000 -0.0010 -0.0001 -0.0170
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5846 0.0001 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0000 6.0335 -0.0010 -0.0000 0.9256 0.0004
|
|
-0.0000 -0.0025 6.1027 0.0000 0.0002 0.9151
|
|
23 0.000161436576653 184.3 11.00 -211.985572529420 -211.980394202801 -211.976827599640 -211.976684265734 0.0000 -0.0009 -0.0001 -0.0186
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5855 0.0001 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0000 6.0334 -0.0011 -0.0000 0.9258 0.0004
|
|
-0.0000 -0.0027 6.1004 0.0000 0.0002 0.9156
|
|
24 0.000169798466844 202.1 12.01 -211.985920118142 -211.980742928321 -211.976836857599 -211.976687735021 0.0000 -0.0007 -0.0001 -0.0203
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5864 0.0001 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0000 6.0334 -0.0012 -0.0000 0.9259 0.0004
|
|
-0.0000 -0.0030 6.0980 0.0000 0.0002 0.9161
|
|
25 0.000182343368736 220.7 13.02 -211.986284703031 -211.981108715238 -211.976850526673 -211.976691498928 0.0000 -0.0004 -0.0001 -0.0220
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5874 0.0001 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0000 6.0333 -0.0013 -0.0000 0.9261 0.0005
|
|
-0.0000 -0.0032 6.0954 0.0000 0.0002 0.9166
|
|
26 0.000200710812537 240.2 14.02 -211.986666542974 -211.981491823639 -211.976870350689 -211.976695584702 0.0000 -0.0001 -0.0002 -0.0238
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5883 0.0001 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0000 6.0332 -0.0014 -0.0000 0.9263 0.0005
|
|
-0.0000 -0.0034 6.0928 0.0000 0.0002 0.9172
|
|
27 0.000222952498836 260.4 15.05 -211.987065378308 -211.981891995238 -211.976894103888 -211.976699625278 0.0000 0.0003 -0.0002 -0.0257
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5893 0.0001 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0000 6.0332 -0.0015 -0.0000 0.9264 0.0006
|
|
-0.0000 -0.0037 6.0900 0.0000 0.0002 0.9178
|
|
28 0.000244910565608 281.5 16.15 -211.987480782107 -211.982308804987 -211.976917209912 -211.976703104344 0.0000 0.0007 -0.0002 -0.0277
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5903 0.0001 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0000 6.0331 -0.0016 -0.0000 0.9266 0.0006
|
|
-0.0000 -0.0040 6.0872 0.0000 0.0002 0.9184
|
|
29 0.000263031800678 303.5 17.32 -211.987915629442 -211.982745130350 -211.976938945120 -211.976708741991 0.0001 0.0013 -0.0002 -0.0297
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5913 0.0001 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0000 6.0331 -0.0017 -0.0000 0.9268 0.0006
|
|
-0.0000 -0.0042 6.0842 0.0000 0.0003 0.9190
|
|
30 0.000276686756932 326.7 18.56 -211.988366734067 -211.983197787660 -211.976955406361 -211.976713132610 0.0001 0.0019 -0.0002 -0.0318
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5924 0.0001 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0000 6.0330 -0.0018 -0.0000 0.9270 0.0007
|
|
-0.0000 -0.0045 6.0811 0.0000 0.0003 0.9196
|
|
31 0.000288554061096 351.0 19.83 -211.988837672776 -211.983670356000 -211.976972707743 -211.976719545377 0.0001 0.0027 -0.0002 -0.0340
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5935 0.0001 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0000 6.0329 -0.0019 -0.0000 0.9272 0.0007
|
|
-0.0000 -0.0048 6.0779 0.0000 0.0003 0.9203
|
|
32 0.000302815552984 376.3 21.11 -211.989327451336 -211.984161842858 -211.976993839713 -211.976726582299 0.0001 0.0036 -0.0002 -0.0362
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5946 0.0001 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0000 6.0329 -0.0020 -0.0000 0.9273 0.0008
|
|
-0.0000 -0.0051 6.0746 0.0000 0.0003 0.9210
|
|
33 0.000322295461361 402.6 22.38 -211.989835607575 -211.984671787323 -211.977021058188 -211.976733431144 0.0001 0.0046 -0.0002 -0.0385
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5957 0.0001 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0328 -0.0022 -0.0000 0.9275 0.0008
|
|
-0.0000 -0.0054 6.0712 0.0000 0.0003 0.9217
|
|
34 0.000346565877408 429.6 23.67 -211.990363063089 -211.985201112238 -211.977054986982 -211.976740870062 0.0001 0.0057 -0.0002 -0.0409
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5968 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0327 -0.0023 -0.0000 0.9277 0.0009
|
|
-0.0000 -0.0057 6.0676 0.0000 0.0003 0.9224
|
|
35 0.000372413554698 457.4 25.01 -211.990909852663 -211.985749854097 -211.977092728736 -211.976748915747 0.0001 0.0069 -0.0002 -0.0433
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5979 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0326 -0.0024 -0.0000 0.9279 0.0009
|
|
-0.0000 -0.0061 6.0640 0.0000 0.0004 0.9231
|
|
36 0.000396254593167 486.2 26.41 -211.991518597552 -211.986360636479 -211.977173511147 -211.976800049559 0.0001 0.0084 -0.0002 -0.0459
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.5991 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0325 -0.0025 -0.0000 0.9281 0.0010
|
|
-0.0000 -0.0064 6.0602 0.0000 0.0004 0.9239
|
|
37 0.000416459339612 516.1 27.87 -211.992118178689 -211.986962342913 -211.977224724563 -211.976822917365 0.0001 0.0100 -0.0002 -0.0484
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6003 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0325 -0.0027 -0.0000 0.9284 0.0010
|
|
-0.0000 -0.0067 6.0563 0.0000 0.0004 0.9247
|
|
38 0.000434227918023 547.0 29.37 -211.992719378870 -211.987565758522 -211.977258613129 -211.976828133130 0.0002 0.0117 -0.0002 -0.0511
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6014 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0324 -0.0028 -0.0000 0.9286 0.0011
|
|
-0.0000 -0.0071 6.0523 0.0000 0.0004 0.9255
|
|
39 0.000452650089308 579.0 30.88 -211.993336648530 -211.988185335309 -211.977293042191 -211.976829982553 0.0002 0.0137 -0.0002 -0.0538
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6026 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0323 -0.0030 -0.0000 0.9288 0.0011
|
|
-0.0000 -0.0075 6.0482 0.0000 0.0005 0.9263
|
|
40 0.000474430157952 611.9 32.40 -211.993969618815 -211.988820705241 -211.977330707919 -211.976827913179 0.0002 0.0158 -0.0002 -0.0566
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6038 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0322 -0.0031 -0.0000 0.9290 0.0012
|
|
-0.0000 -0.0078 6.0439 0.0000 0.0005 0.9272
|
|
41 0.000499975206607 645.4 33.94 -211.994623092824 -211.989476671995 -211.977377329256 -211.976826646308 0.0002 0.0182 -0.0002 -0.0594
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6050 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0321 -0.0033 -0.0000 0.9292 0.0013
|
|
-0.0000 -0.0082 6.0396 0.0000 0.0005 0.9281
|
|
42 0.000527201170960 679.6 35.52 -211.995294086116 -211.990150252122 -211.977428607295 -211.976823331940 0.0002 0.0208 -0.0002 -0.0623
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6062 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0320 -0.0034 -0.0000 0.9294 0.0013
|
|
-0.0000 -0.0086 6.0351 0.0000 0.0005 0.9289
|
|
43 0.000553265390920 714.5 37.15 -211.995986703275 -211.990845551913 -211.977486759201 -211.976822341610 0.0002 0.0237 -0.0003 -0.0653
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6075 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0319 -0.0036 -0.0000 0.9296 0.0014
|
|
-0.0000 -0.0090 6.0305 0.0000 0.0006 0.9298
|
|
44 0.000576897280640 750.2 38.83 -211.996699884450 -211.991561513662 -211.977550343098 -211.976822749605 0.0003 0.0268 -0.0003 -0.0683
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6087 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0318 -0.0037 -0.0000 0.9299 0.0015
|
|
-0.0000 -0.0094 6.0258 0.0000 0.0006 0.9308
|
|
45 0.000599265614058 786.7 40.54 -211.997432399874 -211.992296909466 -211.977620116284 -211.976823317129 0.0003 0.0301 -0.0003 -0.0715
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6099 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0317 -0.0039 -0.0000 0.9301 0.0015
|
|
-0.0000 -0.0098 6.0210 0.0000 0.0006 0.9317
|
|
46 0.000622683752767 823.7 42.26 -211.998185849290 -211.993053340018 -211.977701014036 -211.976825771620 0.0003 0.0338 -0.0003 -0.0746
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6111 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0316 -0.0041 -0.0000 0.9303 0.0016
|
|
-0.0000 -0.0103 6.0161 0.0000 0.0006 0.9327
|
|
47 0.000648526303585 861.2 44.00 -211.998962326854 -211.993832899419 -211.977797781413 -211.976832535983 0.0003 0.0377 -0.0003 -0.0779
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6123 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0314 -0.0042 -0.0000 0.9305 0.0017
|
|
-0.0000 -0.0107 6.0110 0.0000 0.0007 0.9337
|
|
48 0.000676073738910 899.0 45.76 -211.999759420864 -211.994633175422 -211.977908693015 -211.976841614738 0.0004 0.0420 -0.0003 -0.0811
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6135 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0313 -0.0044 -0.0000 0.9307 0.0017
|
|
-0.0000 -0.0111 6.0059 0.0000 0.0007 0.9347
|
|
49 0.000703088282103 937.0 47.58 -212.000571641971 -211.995448678389 -211.978027634590 -211.976848099543 0.0004 0.0466 -0.0003 -0.0845
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6148 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0312 -0.0046 -0.0000 0.9310 0.0018
|
|
-0.0000 -0.0116 6.0006 0.0000 0.0007 0.9357
|
|
50 0.000727868901404 975.2 49.45 -212.001402221802 -211.996282640288 -211.978157980682 -211.976855983450 0.0004 0.0516 -0.0003 -0.0879
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6160 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0311 -0.0048 -0.0000 0.9312 0.0019
|
|
-0.0000 -0.0121 5.9952 0.0000 0.0007 0.9367
|
|
51 0.000751117398958 1013.4 51.36 -212.002248678299 -211.997132579780 -211.978299833760 -211.976863528887 0.0005 0.0569 -0.0003 -0.0914
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6172 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0310 -0.0050 -0.0000 0.9314 0.0019
|
|
-0.0000 -0.0125 5.9898 0.0000 0.0008 0.9378
|
|
52 0.000775578118854 1051.5 53.29 -212.003094029417 -211.997981515223 -211.978440686864 -211.976854298290 0.0005 0.0626 -0.0003 -0.0949
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6183 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0308 -0.0052 -0.0000 0.9316 0.0020
|
|
-0.0000 -0.0130 5.9842 0.0000 0.0008 0.9389
|
|
53 0.000803668261475 1089.3 55.22 -212.003974256570 -211.998865427548 -211.978620946918 -211.976865065345 0.0005 0.0686 -0.0003 -0.0986
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6195 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0307 -0.0054 -0.0000 0.9318 0.0021
|
|
-0.0000 -0.0135 5.9785 0.0000 0.0008 0.9400
|
|
54 0.000835123665719 1126.6 57.15 -212.004869014937 -211.999763970506 -211.978822348896 -211.976876602005 0.0006 0.0751 -0.0003 -0.1022
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6207 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0306 -0.0056 -0.0000 0.9320 0.0022
|
|
-0.0000 -0.0140 5.9728 0.0000 0.0009 0.9411
|
|
55 0.000866817500332 1163.4 59.11 -212.005772932475 -212.000671770147 -211.979038830545 -211.976884746860 0.0006 0.0821 -0.0003 -0.1059
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6218 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0304 -0.0058 -0.0000 0.9322 0.0023
|
|
-0.0000 -0.0145 5.9669 0.0000 0.0009 0.9422
|
|
56 0.000895293624964 1199.5 61.12 -212.006691363625 -212.001594179043 -211.979274881619 -211.976896229804 0.0006 0.0894 -0.0003 -0.1097
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6230 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0303 -0.0060 -0.0000 0.9325 0.0024
|
|
-0.0000 -0.0150 5.9610 0.0000 0.0009 0.9433
|
|
57 0.000919649217308 1234.7 63.20 -212.007690990923 -212.002597878109 -211.979598736684 -211.976978995142 0.0007 0.0972 -0.0003 -0.1136
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6241 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0301 -0.0062 -0.0000 0.9327 0.0024
|
|
-0.0000 -0.0156 5.9549 0.0000 0.0010 0.9444
|
|
58 0.000942146519278 1268.9 65.33 -212.008834890325 -212.003745941658 -211.980077947011 -211.977197180222 0.0007 0.1055 -0.0003 -0.1175
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6252 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0300 -0.0064 -0.0000 0.9329 0.0025
|
|
-0.0000 -0.0161 5.9488 0.0000 0.0010 0.9456
|
|
59 0.000966386563037 1301.6 67.48 -212.009751866262 -212.004667172037 -211.980347782221 -211.977181362048 0.0008 0.1143 -0.0003 -0.1214
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6263 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0299 -0.0066 -0.0000 0.9331 0.0026
|
|
-0.0000 -0.0166 5.9426 0.0000 0.0010 0.9468
|
|
60 0.000994406171043 1332.8 69.64 -212.010664810347 -212.005584458254 -211.980636322399 -211.977156564723 0.0008 0.1235 -0.0003 -0.1254
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6274 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0297 -0.0068 -0.0000 0.9333 0.0027
|
|
-0.0000 -0.0172 5.9364 0.0000 0.0011 0.9480
|
|
61 0.001025155591000 1362.3 71.79 -212.011586474556 -212.006510549202 -211.980957938162 -211.977137269912 0.0008 0.1333 -0.0003 -0.1295
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6284 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0296 -0.0071 -0.0000 0.9335 0.0028
|
|
-0.0000 -0.0177 5.9300 0.0000 0.0011 0.9491
|
|
62 0.001055700698687 1390.0 73.96 -212.012514363500 -212.007442946070 -211.981309893816 -211.977122837854 0.0009 0.1436 -0.0003 -0.1336
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6294 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0294 -0.0073 -0.0000 0.9337 0.0029
|
|
-0.0000 -0.0183 5.9237 0.0000 0.0011 0.9503
|
|
63 0.001083385045179 1415.8 76.18 -212.013440030549 -212.008373198588 -211.981683867979 -211.977106901839 0.0009 0.1544 -0.0004 -0.1378
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6304 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0292 -0.0075 -0.0000 0.9339 0.0030
|
|
-0.0000 -0.0189 5.9172 0.0000 0.0012 0.9515
|
|
64 0.001107363174557 1439.3 78.46 -212.014369776378 -212.009307603615 -211.982088050868 -211.977097963739 0.0010 0.1658 -0.0004 -0.1421
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6314 0.0002 -0.0000 1.0000 -0.0000 0.0000
|
|
0.0001 6.0291 -0.0077 -0.0000 0.9340 0.0031
|
|
-0.0000 -0.0195 5.9107 0.0000 0.0012 0.9527
|
|
65 0.001128979337213 1460.5 80.78 -212.015297146815 -212.010239703033 -211.982519797028 -211.977091679162 0.0010 0.1777 -0.0004 -0.1464
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6324 0.0002 -0.0001 1.0000 -0.0000 0.0000
|
|
0.0001 6.0289 -0.0080 -0.0000 0.9342 0.0032
|
|
-0.0000 -0.0201 5.9042 0.0000 0.0013 0.9540
|
|
66 0.001150982752129 1479.1 83.13 -212.016217596703 -212.011164947574 -211.982979631472 -211.977085648690 0.0011 0.1902 -0.0004 -0.1507
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6333 0.0002 -0.0001 1.0000 -0.0000 0.0000
|
|
0.0001 6.0288 -0.0082 -0.0000 0.9344 0.0033
|
|
-0.0000 -0.0207 5.8977 0.0000 0.0013 0.9552
|
|
67 0.001176221531284 1494.9 85.47 -212.017128441456 -212.012080648244 -211.983469760492 -211.977079246839 0.0011 0.2033 -0.0004 -0.1551
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6342 0.0002 -0.0001 1.0000 -0.0000 0.0000
|
|
0.0001 6.0286 -0.0085 -0.0000 0.9346 0.0034
|
|
-0.0000 -0.0213 5.8911 0.0000 0.0013 0.9564
|
|
68 0.001205519749454 1507.8 87.79 -212.018030800425 -212.012987919577 -211.983993851158 -211.977075548355 0.0012 0.2169 -0.0004 -0.1596
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6351 0.0002 -0.0001 1.0000 -0.0000 0.0000
|
|
0.0001 6.0284 -0.0087 -0.0000 0.9348 0.0035
|
|
-0.0000 -0.0219 5.8845 0.0000 0.0014 0.9576
|
|
69 0.001236029265374 1517.8 90.12 -212.018916417754 -212.013878500604 -211.984542445567 -211.977068399814 0.0012 0.2312 -0.0004 -0.1641
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6360 0.0002 -0.0001 1.0000 -0.0000 0.0000
|
|
0.0001 6.0283 -0.0090 -0.0000 0.9349 0.0036
|
|
-0.0000 -0.0226 5.8778 0.0000 0.0014 0.9589
|
|
70 0.001262868230191 1525.0 92.49 -212.019798599476 -212.014765692241 -211.985125515564 -211.977073325031 0.0013 0.2460 -0.0004 -0.1686
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6368 0.0002 -0.0001 1.0000 -0.0000 0.0000
|
|
0.0001 6.0281 -0.0092 -0.0000 0.9351 0.0037
|
|
-0.0000 -0.0232 5.8712 0.0000 0.0015 0.9601
|
|
71 0.001283383215876 1529.2 94.92 -212.020661329053 -212.015633472847 -211.985725721245 -211.977076525121 0.0013 0.2614 -0.0004 -0.1732
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6376 0.0002 -0.0001 1.0000 -0.0000 0.0000
|
|
0.0001 6.0279 -0.0095 -0.0000 0.9352 0.0038
|
|
-0.0000 -0.0239 5.8646 0.0000 0.0015 0.9613
|
|
72 0.001299901816755 1530.3 97.40 -212.021498065490 -212.016475296081 -211.986339740506 -211.977073490462 0.0014 0.2774 -0.0004 -0.1779
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6383 0.0002 -0.0001 1.0000 -0.0000 0.0000
|
|
0.0001 6.0278 -0.0098 -0.0000 0.9354 0.0039
|
|
-0.0000 -0.0245 5.8579 0.0000 0.0016 0.9625
|
|
73 0.001317385594829 1528.1 99.89 -212.022310213208 -212.017292560550 -211.986974457094 -211.977067559165 0.0014 0.2940 -0.0004 -0.1826
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6390 0.0002 -0.0001 1.0000 -0.0000 0.0000
|
|
0.0001 6.0276 -0.0100 -0.0000 0.9355 0.0040
|
|
-0.0000 -0.0252 5.8513 0.0000 0.0016 0.9637
|
|
74 0.001338772584010 1522.7 102.37 -212.023086746787 -212.018074234851 -211.987621899852 -211.977049472692 0.0015 0.3112 -0.0004 -0.1874
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6397 0.0002 -0.0001 1.0000 -0.0000 0.0000
|
|
0.0001 6.0274 -0.0103 -0.0000 0.9357 0.0041
|
|
-0.0000 -0.0259 5.8447 0.0000 0.0016 0.9649
|
|
75 0.001363366646334 1514.2 104.81 -212.023848337007 -212.018840984079 -211.988301746587 -211.977041417536 0.0015 0.3290 -0.0004 -0.1922
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6404 0.0002 -0.0001 1.0000 -0.0000 0.0000
|
|
0.0001 6.0272 -0.0106 -0.0000 0.9358 0.0043
|
|
-0.0000 -0.0266 5.8381 0.0000 0.0017 0.9661
|
|
76 0.001388947177411 1502.6 107.23 -212.024581382907 -212.019579201903 -211.988997642815 -211.977031223011 0.0016 0.3474 -0.0004 -0.1970
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6410 0.0002 -0.0001 1.0000 -0.0000 0.0000
|
|
0.0001 6.0271 -0.0108 -0.0000 0.9360 0.0044
|
|
-0.0000 -0.0273 5.8316 0.0000 0.0017 0.9673
|
|
77 0.001413435558652 1488.1 109.66 -212.025285755499 -212.020288753799 -211.989706741517 -211.977020289504 0.0016 0.3664 -0.0004 -0.2019
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6416 0.0002 -0.0001 1.0000 -0.0000 0.0000
|
|
0.0001 6.0269 -0.0111 -0.0000 0.9361 0.0045
|
|
-0.0000 -0.0280 5.8251 0.0000 0.0018 0.9685
|
|
78 0.001434437024011 1470.6 112.13 -212.025964773754 -212.020972952863 -211.990429073808 -211.977013427713 0.0017 0.3860 -0.0004 -0.2069
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6422 0.0002 -0.0001 1.0000 -0.0000 0.0000
|
|
0.0001 6.0267 -0.0114 -0.0000 0.9362 0.0046
|
|
-0.0000 -0.0287 5.8187 0.0000 0.0018 0.9697
|
|
79 0.001450045951561 1450.3 114.65 -212.026616876431 -212.021630232034 -211.991159839469 -211.977010260753 0.0017 0.4061 -0.0004 -0.2119
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6427 0.0002 -0.0001 1.0000 -0.0000 0.0000
|
|
0.0001 6.0265 -0.0117 -0.0000 0.9363 0.0047
|
|
-0.0000 -0.0294 5.8123 0.0000 0.0019 0.9708
|
|
80 0.001461695011614 1427.5 117.18 -212.027240450869 -212.022258973146 -211.991897227085 -211.977010122021 0.0017 0.4268 -0.0004 -0.2169
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6432 0.0002 -0.0001 1.0000 -0.0000 0.0000
|
|
0.0001 6.0264 -0.0120 -0.0000 0.9364 0.0049
|
|
-0.0000 -0.0301 5.8060 0.0000 0.0019 0.9720
|
|
81 0.001474330146900 1402.1 119.69 -212.027830898250 -212.022854571885 -211.992639680116 -211.977009161399 0.0018 0.4481 -0.0004 -0.2220
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6437 0.0001 -0.0001 1.0000 -0.0000 0.0000
|
|
0.0001 6.0262 -0.0123 -0.0000 0.9365 0.0050
|
|
-0.0000 -0.0309 5.7997 0.0000 0.0020 0.9731
|
|
82 0.001491578200972 1374.2 122.15 -212.028391469860 -212.023420273851 -211.993391837581 -211.977011133945 0.0018 0.4699 -0.0004 -0.2271
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6441 0.0001 -0.0001 1.0000 -0.0000 0.0000
|
|
0.0000 6.0260 -0.0126 -0.0000 0.9366 0.0051
|
|
-0.0000 -0.0316 5.7935 0.0000 0.0020 0.9742
|
|
83 0.001512009030315 1344.2 124.57 -212.028923396498 -212.023957304388 -211.994151085767 -211.977017619296 0.0019 0.4922 -0.0004 -0.2323
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6445 0.0001 -0.0001 1.0000 -0.0000 0.0000
|
|
0.0000 6.0259 -0.0129 -0.0000 0.9367 0.0052
|
|
-0.0000 -0.0324 5.7874 0.0000 0.0021 0.9753
|
|
84 0.001531587308094 1312.2 126.95 -212.029422594992 -212.024461575482 -211.994906949443 -211.977024886101 0.0019 0.5151 -0.0004 -0.2375
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6449 0.0001 -0.0001 1.0000 -0.0000 0.0000
|
|
0.0000 6.0257 -0.0132 -0.0000 0.9368 0.0054
|
|
-0.0000 -0.0332 5.7814 0.0000 0.0021 0.9764
|
|
85 0.001547777265338 1278.5 129.34 -212.029881342953 -212.024925360216 -211.995646803912 -211.977025507038 0.0020 0.5385 -0.0004 -0.2428
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6452 0.0001 -0.0001 1.0000 -0.0000 0.0000
|
|
0.0000 6.0255 -0.0135 -0.0000 0.9369 0.0055
|
|
-0.0000 -0.0340 5.7754 0.0000 0.0022 0.9775
|
|
86 0.001560115208973 1243.2 131.74 -212.030309935565 -212.025358949193 -211.996377905943 -211.977029835850 0.0020 0.5623 -0.0004 -0.2481
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6455 0.0001 -0.0001 1.0000 -0.0000 0.0000
|
|
0.0000 6.0253 -0.0138 -0.0000 0.9370 0.0056
|
|
-0.0000 -0.0348 5.7696 0.0000 0.0022 0.9785
|
|
87 0.001569555168182 1206.6 134.14 -212.030702870347 -212.025756835358 -211.997092980561 -211.977032206171 0.0020 0.5867 -0.0004 -0.2534
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6457 0.0001 -0.0001 1.0000 -0.0000 0.0000
|
|
0.0000 6.0252 -0.0142 -0.0000 0.9370 0.0058
|
|
-0.0000 -0.0356 5.7638 0.0000 0.0023 0.9795
|
|
88 0.001578660397254 1168.8 136.50 -212.031056382645 -212.026115249608 -211.997788108878 -211.977028583498 0.0021 0.6115 -0.0005 -0.2588
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6459 0.0001 -0.0001 1.0000 -0.0000 0.0000
|
|
0.0000 6.0250 -0.0145 -0.0000 0.9371 0.0059
|
|
-0.0000 -0.0364 5.7582 0.0000 0.0024 0.9805
|
|
89 0.001590003237016 1130.0 138.81 -212.031377594643 -212.026441309786 -211.998470158027 -211.977025581048 0.0021 0.6368 -0.0005 -0.2643
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6461 0.0001 -0.0001 1.0000 -0.0000 0.0000
|
|
0.0000 6.0248 -0.0148 -0.0000 0.9372 0.0061
|
|
-0.0000 -0.0372 5.7527 0.0000 0.0024 0.9815
|
|
90 0.001603356493271 1090.4 141.05 -212.031655155594 -212.026723661182 -211.999124640840 -211.977011095084 0.0022 0.6625 -0.0005 -0.2697
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6462 0.0001 -0.0001 1.0000 -0.0000 0.0000
|
|
0.0000 6.0247 -0.0151 -0.0000 0.9372 0.0062
|
|
-0.0000 -0.0380 5.7472 0.0000 0.0025 0.9824
|
|
91 0.001616538797433 1050.3 143.24 -212.031907615382 -212.026980850336 -211.999765255831 -211.977002969023 0.0022 0.6886 -0.0005 -0.2752
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6463 0.0001 -0.0001 1.0000 -0.0000 0.0000
|
|
0.0000 6.0245 -0.0155 -0.0000 0.9372 0.0063
|
|
-0.0001 -0.0389 5.7419 0.0000 0.0025 0.9834
|
|
92 0.001628071267291 1009.9 145.40 -212.032132563307 -212.027210463551 -212.000385734400 -211.976998204378 0.0022 0.7151 -0.0005 -0.2808
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6464 0.0001 -0.0001 1.0000 -0.0000 0.0000
|
|
0.0000 6.0243 -0.0158 -0.0000 0.9373 0.0065
|
|
-0.0001 -0.0397 5.7367 0.0000 0.0026 0.9843
|
|
93 0.001637470440276 969.4 147.53 -212.032333262757 -212.027415761285 -212.000986550693 -211.976999387382 0.0023 0.7421 -0.0005 -0.2864
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6465 0.0000 -0.0001 1.0000 -0.0000 0.0000
|
|
0.0000 6.0242 -0.0162 -0.0000 0.9373 0.0066
|
|
-0.0001 -0.0406 5.7316 0.0000 0.0026 0.9852
|
|
94 0.001644775104804 928.9 149.62 -212.032498148046 -212.027585175152 -212.001553823388 -211.976994020850 0.0023 0.7694 -0.0005 -0.2920
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6465 0.0000 -0.0001 1.0000 -0.0000 0.0000
|
|
0.0000 6.0240 -0.0165 -0.0000 0.9373 0.0068
|
|
-0.0001 -0.0415 5.7267 0.0000 0.0027 0.9860
|
|
95 0.001651113673021 888.7 151.65 -212.032640680266 -212.027732163823 -212.002099979953 -211.976994599620 0.0023 0.7970 -0.0005 -0.2976
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6464 0.0000 -0.0001 1.0000 -0.0000 0.0000
|
|
0.0000 6.0238 -0.0169 -0.0000 0.9374 0.0069
|
|
-0.0001 -0.0423 5.7218 0.0000 0.0028 0.9868
|
|
96 0.001658202973842 848.9 153.61 -212.032760204074 -212.027856069623 -212.002624054104 -211.976999441258 0.0023 0.8250 -0.0005 -0.3033
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6464 0.0000 -0.0001 1.0000 -0.0000 0.0000
|
|
0.0000 6.0237 -0.0172 -0.0000 0.9374 0.0071
|
|
-0.0001 -0.0432 5.7171 0.0000 0.0028 0.9876
|
|
97 0.001666583190418 809.6 155.50 -212.032857735232 -212.027957906068 -212.003125609464 -211.977008404980 0.0024 0.8533 -0.0005 -0.3090
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6463 0.0000 -0.0001 1.0000 0.0000 0.0000
|
|
-0.0000 6.0235 -0.0176 -0.0000 0.9374 0.0072
|
|
-0.0001 -0.0441 5.7125 0.0000 0.0029 0.9884
|
|
98 0.001674924779740 770.8 157.32 -212.032932288999 -212.028036686471 -212.003600661284 -211.977019496044 0.0024 0.8819 -0.0005 -0.3148
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6461 -0.0000 -0.0001 1.0000 0.0000 0.0000
|
|
-0.0000 6.0234 -0.0179 0.0000 0.9374 0.0074
|
|
-0.0001 -0.0451 5.7081 0.0000 0.0029 0.9892
|
|
99 0.001681212954323 732.9 159.08 -212.032976045736 -212.028084589808 -212.004037929552 -211.977023904175 0.0024 0.9107 -0.0005 -0.3206
|
|
|
|
* 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) -20.86108 100
|
|
Pressure of Nuclei (GPa) 0.18754 100
|
|
Pressure Total (GPa) -0.99148 100
|
|
|
|
unit vectors of box grid cell
|
|
in real space: in reciprocal space:
|
|
5.6460 -0.0000 -0.0001 1.0000 0.0000 0.0000
|
|
-0.0000 6.0232 -0.0183 0.0000 0.9374 0.0076
|
|
-0.0001 -0.0460 5.7037 0.0000 0.0030 0.9899
|
|
|
|
|
|
total energy = -212.03299621433 Hartree a.u.
|
|
kinetic energy = 94.67481 Hartree a.u.
|
|
electrostatic energy = -198.34779 Hartree a.u.
|
|
esr = 0.42809 Hartree a.u.
|
|
eself = 210.64152 Hartree a.u.
|
|
pseudopotential energy = -96.42246 Hartree a.u.
|
|
n-l pseudopotential energy = 36.64064 Hartree a.u.
|
|
exchange-correlation energy = -48.57820 Hartree a.u.
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
-23.45 -22.85 -22.63 -22.06 -21.98 -21.76 -21.59 -21.53 -21.49 -21.44
|
|
-21.33 -21.26 -11.19 -11.09 -10.82 -10.37 -8.73 -8.59 -8.36 -8.19
|
|
-8.11 -8.03 -7.99 -7.18 -6.05 -6.02 -6.01 -5.87 -5.74 -5.38
|
|
-5.29 -5.05 -4.93 -4.58 -4.51 -4.15 -4.09 -3.97 -3.92 -3.81
|
|
-3.77 -3.73 -3.67 -3.23 -2.98 -2.87 -2.80 -2.63
|
|
|
|
Allocated memory (kb) = 137144
|
|
|
|
CELL_PARAMETERS
|
|
9.41021422 -0.00001257 -0.00009482
|
|
-0.00001370 16.06227221 -0.07510540
|
|
-0.00010721 -0.04783695 9.51345788
|
|
|
|
System Density [g/cm^3] : 2.8055777851
|
|
|
|
|
|
System Volume [A.U.^3] : 1437.9198543076
|
|
|
|
|
|
Center of mass square displacement (a.u.): 0.106914
|
|
|
|
Total stress (GPa)
|
|
-3.57356581 0.00999457 -0.01117267
|
|
0.00999457 0.68187026 -1.14030850
|
|
-0.01117267 -1.14030850 -0.08274102
|
|
ATOMIC_POSITIONS
|
|
O 0.31670309494235E+01 0.14905348356051E+02 0.10048733560324E+01
|
|
O 0.78716512376493E+01 0.68742245018594E+01 0.10284978528775E+01
|
|
O 0.22156174412587E+01 0.59915783817549E+01 0.43404995491680E+01
|
|
O 0.69212618320613E+01 0.14023715394514E+02 0.43167514613319E+01
|
|
O 0.39733854226592E+01 0.11039845084434E+02 0.71462195363061E+01
|
|
O 0.86785701137145E+01 0.30080524476189E+01 0.71709855469418E+01
|
|
O 0.39717715406323E+01 0.48961636533880E+01 0.86621689776656E+01
|
|
O 0.86770079602076E+01 0.12927058685907E+02 0.86389180262690E+01
|
|
O 0.31669522631758E+01 0.11052578544113E+01 0.52913877433666E+01
|
|
O 0.78725068122032E+01 0.91370183239363E+01 0.52674497217594E+01
|
|
O 0.22160964185479E+01 0.10018065803371E+02 0.19518573777122E+01
|
|
O 0.69209246728454E+01 0.19872043762784E+01 0.19761960869889E+01
|
|
Si 0.31833173033516E+00 0.80063111922692E+01 0.31470762777093E+01
|
|
Si 0.50237256447534E+01 -0.25128206592101E-01 0.31712097569170E+01
|
|
Si 0.21428826241266E+01 0.12262609573198E+02 -0.90088269878740E-01
|
|
Si 0.68478723329802E+01 0.42318222416857E+01 -0.66261315078845E-01
|
|
Si 0.21421483533105E+01 0.37480733967020E+01 0.63842642999852E+01
|
|
Si 0.68477635257429E+01 0.11779727104475E+02 0.63603526158212E+01
|
|
|
|
ATOMIC_VELOCITIES
|
|
O -0.11762631857708E-03 0.16201957845221E-03 -0.21019210532534E-03
|
|
O -0.11770068017862E-03 0.16118952381505E-03 -0.21156037771314E-03
|
|
O 0.18344587064895E-03 0.26848914334993E-04 -0.56945789737946E-04
|
|
O 0.18250726280782E-03 0.28525100989134E-04 -0.58629560126978E-04
|
|
O -0.70323989555158E-04 -0.19430788849065E-03 -0.23435834948536E-03
|
|
O -0.69924536825901E-04 -0.19364787171123E-03 -0.23381382517025E-03
|
|
O -0.71592809630840E-04 0.19428161559958E-03 0.23083995091884E-03
|
|
O -0.71873082176477E-04 0.19435319403734E-03 0.23194475974914E-03
|
|
O -0.11395783677188E-03 -0.16496298001622E-03 0.21158398089598E-03
|
|
O -0.11341306110843E-03 -0.16523648331846E-03 0.21009018403838E-03
|
|
O 0.17980464845356E-03 -0.35164065999145E-04 0.59520105781537E-04
|
|
O 0.18012408612514E-03 -0.35644817410633E-04 0.61096572225047E-04
|
|
Si 0.91774491409769E-04 0.25262100371525E-05 0.25767518165345E-06
|
|
Si 0.93015713181585E-04 0.16527355079934E-05 -0.51938812717279E-06
|
|
Si -0.43209974217891E-04 0.22192330761724E-04 -0.55346598920992E-04
|
|
Si -0.44058770287501E-04 0.23598141873895E-04 -0.54594143243260E-04
|
|
Si -0.42948592892263E-04 -0.18498413182750E-04 0.54462576129115E-04
|
|
Si -0.42841183315017E-04 -0.19044616587955E-04 0.55982424094573E-04
|
|
|
|
|
|
|
|
Partial temperatures (for each ionic specie)
|
|
Species Temp (K) Mean Square Displacement (a.u.)
|
|
1 2.24E+02 6.1376E-02
|
|
2 3.44E+01 3.9143E-02
|
|
|
|
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
|
100 0.001685185529894 695.9 160.79 -212.032996214335 -212.028108824079 -212.004443021137 -211.977027755268 0.0024 0.9399 -0.0005 -0.3264
|
|
|
|
writing restart file (with schema): ./sio2_93.save/
|
|
restart : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
|
|
Averaged Physical Quantities
|
|
accumulated this run
|
|
ekinc : 0.00079 0.00079 (AU)
|
|
ekin : 94.62836 94.62836 (AU)
|
|
epot : -343.16335 -343.16335 (AU)
|
|
total energy : -212.00502 -212.00502 (AU)
|
|
temperature : 61.80846 61.80846 (K )
|
|
enthalpy : -211.99993 -211.99993 (AU)
|
|
econs : -211.98343 -211.98343 (AU)
|
|
pressure : -3.82297 -3.82297 (Gpa)
|
|
volume : 1496.34651 1496.34651 (AU)
|
|
|
|
|
|
|
|
Called by MAIN_LOOP:
|
|
initialize : 2.16s CPU 2.18s WALL ( 1 calls)
|
|
main_loop : 22.23s CPU 22.37s WALL ( 100 calls)
|
|
cpr_total : 22.23s CPU 22.38s WALL ( 1 calls)
|
|
|
|
Called by INIT_RUN:
|
|
init_readfil : 0.01s CPU 0.02s WALL ( 1 calls)
|
|
|
|
Called by CPR:
|
|
cpr_md : 22.23s CPU 22.38s WALL ( 100 calls)
|
|
move_electro : 20.06s CPU 20.19s WALL ( 100 calls)
|
|
|
|
Called by CELL_DYNAMICS:
|
|
formf : 0.10s CPU 0.10s WALL ( 101 calls)
|
|
|
|
Called by move_electrons:
|
|
rhoofr : 6.91s CPU 6.94s WALL ( 100 calls)
|
|
vofrho : 1.17s CPU 1.18s WALL ( 100 calls)
|
|
dforce : 1.37s CPU 1.38s WALL ( 2400 calls)
|
|
calphi : 0.06s CPU 0.06s WALL ( 100 calls)
|
|
newd : 10.21s CPU 10.29s WALL ( 100 calls)
|
|
nlfl : 0.02s CPU 0.02s WALL ( 100 calls)
|
|
|
|
Called by ortho:
|
|
ortho_iter : 0.04s CPU 0.04s WALL ( 100 calls)
|
|
rsg : 0.03s CPU 0.03s WALL ( 100 calls)
|
|
rhoset : 0.02s CPU 0.02s WALL ( 100 calls)
|
|
sigset : 0.02s CPU 0.02s WALL ( 100 calls)
|
|
tauset : 0.02s CPU 0.02s WALL ( 100 calls)
|
|
ortho : 0.26s CPU 0.26s WALL ( 100 calls)
|
|
updatc : 0.02s CPU 0.02s WALL ( 100 calls)
|
|
|
|
Small boxes:
|
|
rhov : 0.50s CPU 0.50s WALL ( 100 calls)
|
|
fftb : 8.07s CPU 8.13s WALL ( 58901 calls)
|
|
|
|
Low-level routines:
|
|
prefor : 0.07s CPU 0.07s WALL ( 401 calls)
|
|
nlfq : 0.28s CPU 0.28s WALL ( 100 calls)
|
|
nlsm1 : 0.05s CPU 0.05s WALL ( 101 calls)
|
|
nlsm2 : 0.26s CPU 0.26s WALL ( 100 calls)
|
|
nlsm1us : 0.10s CPU 0.10s WALL ( 200 calls)
|
|
fft : 0.70s CPU 0.71s WALL ( 1301 calls)
|
|
ffts : 0.04s CPU 0.04s WALL ( 200 calls)
|
|
fftw : 1.53s CPU 1.54s WALL ( 7200 calls)
|
|
betagx : 1.20s CPU 1.20s WALL ( 1 calls)
|
|
qradx : 0.74s CPU 0.75s WALL ( 1 calls)
|
|
nlinit : 2.14s CPU 2.15s WALL ( 1 calls)
|
|
init_dim : 0.00s CPU 0.01s WALL ( 1 calls)
|
|
newnlinit : 0.85s CPU 0.86s WALL ( 101 calls)
|
|
from_restart : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
strucf : 0.04s CPU 0.05s WALL ( 101 calls)
|
|
calbec : 0.05s CPU 0.05s WALL ( 101 calls)
|
|
caldbec_bgrp : 0.65s CPU 0.65s WALL ( 101 calls)
|
|
exch_corr : 0.65s CPU 0.65s WALL ( 100 calls)
|
|
|
|
|
|
CP : 24.43s CPU 24.60s WALL
|
|
|
|
|
|
This run was terminated on: 9:16:44 19Jun2023
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|