mirror of https://gitlab.com/QEF/q-e.git
2069 lines
146 KiB
Plaintext
2069 lines
146 KiB
Plaintext
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Program CP v.4.2 starts on 30Aug2010 at 11:58: 3
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
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Job Title: Silicon vbc
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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/daily_test/espresso/pseudo/Si.pz-vbc.UPF
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file type is 20: UPF
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Main Simulation Parameters (from input)
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---------------------------------------
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Restart Mode = 1 restart
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Number of MD Steps = 1000
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Print out every 100 MD Steps
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Reads from unit = 50
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Writes to unit = 50
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MD Simulation time step = 10.00
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Electronic fictitious mass (emass) = 800.00
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emass cut-off = 2.00
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Simulation Cell Parameters (from input)
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external pressure = 0.00 [KBar]
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wmass (calculated) = 31117.79 [AU]
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ibrav = 14
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alat = 10.60000000
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a1 = 10.60000000 0.00000000 0.00000000
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a2 = 0.00000000 10.60000000 0.00000000
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a3 = 0.00000000 0.00000000 10.60000000
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b1 = 0.09433962 0.00000000 0.00000000
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b2 = 0.00000000 0.09433962 0.00000000
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b3 = 0.00000000 0.00000000 0.09433962
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omega = 1191.01600000
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Energy Cut-offs
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---------------
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Ecutwfc = 16.0 Ry, Ecutrho = 64.0 Ry, Ecuts = 64.0 Ry
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Gcutwfc = 6.7 , Gcutrho = 13.5 Gcuts = 13.5
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modified kinetic energy functional, with parameters:
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ecutz = 12.0000 ecsig = 4.0000 ecfix = 12.00
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NOTA BENE: refg, mmx = 0.050000 2560
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Eigenvalues calculated without the kinetic term contribution
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Orthog. with lagrange multipliers : eps = 0.10E-07, max = 20
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Electron dynamics with newton equations
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Electron dynamics : the temperature is not controlled
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Electronic states
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-----------------
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Number of Electron = 32, of States = 16
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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
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Exchange and correlations functionals
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-------------------------------------
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Using Local Density Approximation with
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Exchange functional: SLATER
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Correlation functional: PERDEW AND ZUNGER
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Exchange-correlation = SLA PZ NOGX NOGC (1100)
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EXX-fraction = 0.00
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Ions Simulation Parameters
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--------------------------
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Ions are allowed to move
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Ions dynamics with newton equations
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the temperature is computed for 24 degrees of freedom
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ion dynamics with fricp = 0.0000 and greasp = 1.0000
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Zero initial momentum for ions
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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 = 8 mass = 51186.71 (a.u.), 28.08 (amu) rcmax = 0.80 (a.u.)
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0.000000 0.000000 0.000000
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0.000000 5.300000 5.300000
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5.300000 0.000000 5.300000
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5.300000 5.300000 0.000000
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2.650000 2.650000 2.650000
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2.650000 7.950000 7.950000
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7.950000 2.650000 7.950000
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7.950000 7.950000 2.650000
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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 is not controlled
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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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Constant VOLUME Molecular dynamics
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cell parameters are not allowed to move
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Verbosity: iprsta = 2
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Simulation dimensions initialization
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------------------------------------
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unit vectors of full simulation cell
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in real space: in reciprocal space (units 2pi/alat):
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1 10.6000 0.0000 0.0000 1.0000 0.0000 0.0000
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2 0.0000 10.6000 0.0000 0.0000 1.0000 0.0000
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3 0.0000 0.0000 10.6000 0.0000 0.0000 1.0000
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Stick Mesh
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----------
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nst = 289, nstw = 73, nsts = 289
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n.st n.stw n.sts n.g n.gw n.gs
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min 577 145 577 10395 1309 10395
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max 577 145 577 10395 1309 10395
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577 145 577 10395 1309 10395
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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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27 27 27 27 27 27 1 1 1
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Array leading dimensions ( nr1x, nr2x, nr3x ) = 27 27 27
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Local number of cell to store the grid ( nnrx ) = 19683
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Number of x-y planes for each processors:
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nr3l = 27
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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 27 27 27 27 27 1 1 1
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Array leading dimensions ( nr1x, nr2x, nr3x ) = 27 27 27
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Local number of cell to store the grid ( nnrx ) = 19683
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Number of x-y planes for each processors:
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nr3sl = 27
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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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12 12 12 12 12 12 1 1 1
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Array leading dimensions ( nr1x, nr2x, nr3x ) = 12 12 12
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Local number of cell to store the grid ( nnrx ) = 1728
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unit vectors of box grid cell
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in real space: in reciprocal space:
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4.7111 0.0000 0.0000 1.0000 0.0000 0.0000
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0.0000 4.7111 0.0000 0.0000 1.0000 0.0000
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0.0000 0.0000 4.7111 0.0000 0.0000 1.0000
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Reciprocal Space Mesh
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---------------------
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Large Mesh
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Global(ngmt) MinLocal MaxLocal Average
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5198 5198 5198 5198.00
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Smooth Mesh
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Global(ngst) MinLocal MaxLocal Average
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5198 5198 5198 5198.00
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Wave function Mesh
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Global(ngwt) MinLocal MaxLocal Average
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655 655 655 655.00
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Small box Mesh
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ngb = 448 not distributed to processors
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System geometry initialization
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------------------------------
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Scaled positions from standard input
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Si 0.000000E+00 0.000000E+00 0.000000E+00
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Si 0.000000E+00 0.500000E+00 0.500000E+00
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Si 0.500000E+00 0.000000E+00 0.500000E+00
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Si 0.500000E+00 0.500000E+00 0.000000E+00
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Si 0.250000E+00 0.250000E+00 0.250000E+00
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Si 0.250000E+00 0.750000E+00 0.750000E+00
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Si 0.750000E+00 0.250000E+00 0.750000E+00
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Si 0.750000E+00 0.750000E+00 0.250000E+00
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ibrav = 14 cell parameters
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10.60000 0.00000 0.00000
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0.00000 10.60000 0.00000
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0.00000 0.00000 10.60000
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Pseudopotentials initialization
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-------------------------------
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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= 1
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3 indv= 2 ang. mom= 1
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4 indv= 2 ang. mom= 1
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dion
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0.7619 0.0000
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0.0000 1.8417
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Short Legend and Physical Units in the Output
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---------------------------------------------
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NFI [int] - step index
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EKINC [HARTREE A.U.] - kinetic energy of the fictitious electronic dynamics
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TEMPH [K] - Temperature of the fictitious cell dynamics
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TEMP [K] - Ionic temperature
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ETOT [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian)
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ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V )
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ECONS [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell
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ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian
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reading restart file: /scratch/daily_test/espresso/tmp//si_50.save
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restart file read in 0.015 sec.
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Ionic velocities set to zero
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Electronic velocities set to zero
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formf: eself= 63.83076
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formf: vps(g=0)= -0.0088167 rhops(g=0)= -0.0033585
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formf: sum_g vps(g)= -1.8106621 sum_g rhops(g)= -0.7031023
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Delta V(G=0): 0.054021Ry, 1.469977eV
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nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
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251 0.00000 0.0 0.0 -31.15318 -31.15318 -31.15318 -31.15318 0.0000 0.0000 0.0000 0.0000
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252 0.00000 0.0 0.0 -31.15318 -31.15318 -31.15318 -31.15318 0.0000 0.0000 0.0000 0.0000
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253 0.00000 0.0 0.0 -31.15318 -31.15318 -31.15318 -31.15318 0.0000 0.0000 0.0000 0.0000
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254 0.00000 0.0 0.1 -31.15318 -31.15318 -31.15318 -31.15318 0.0000 0.0000 0.0000 0.0000
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255 0.00000 0.0 0.1 -31.15318 -31.15318 -31.15318 -31.15318 0.0000 0.0000 0.0000 0.0000
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256 0.00000 0.0 0.1 -31.15318 -31.15318 -31.15318 -31.15318 0.0000 0.0000 0.0000 0.0000
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257 0.00000 0.0 0.2 -31.15318 -31.15318 -31.15318 -31.15318 0.0000 0.0000 0.0000 0.0000
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258 0.00000 0.0 0.3 -31.15319 -31.15319 -31.15318 -31.15318 0.0000 0.0000 0.0000 0.0000
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259 0.00000 0.0 0.4 -31.15319 -31.15319 -31.15318 -31.15318 0.0000 0.0000 0.0000 0.0000
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260 0.00000 0.0 0.4 -31.15319 -31.15319 -31.15318 -31.15318 0.0000 0.0000 0.0000 0.0000
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261 0.00000 0.0 0.5 -31.15320 -31.15320 -31.15318 -31.15318 0.0000 0.0000 0.0000 0.0000
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262 0.00000 0.0 0.6 -31.15320 -31.15320 -31.15318 -31.15318 0.0000 0.0000 0.0000 0.0000
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263 0.00000 0.0 0.8 -31.15320 -31.15320 -31.15318 -31.15318 0.0000 0.0000 0.0000 0.0000
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264 0.00000 0.0 0.9 -31.15321 -31.15321 -31.15318 -31.15318 0.0000 0.0000 0.0000 0.0000
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265 0.00000 0.0 1.0 -31.15321 -31.15321 -31.15318 -31.15318 0.0000 0.0000 0.0000 0.0000
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266 0.00000 0.0 1.1 -31.15322 -31.15322 -31.15318 -31.15318 0.0000 0.0000 0.0000 0.0000
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267 0.00000 0.0 1.3 -31.15323 -31.15323 -31.15318 -31.15318 0.0000 0.0000 0.0000 0.0000
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268 0.00000 0.0 1.5 -31.15323 -31.15323 -31.15318 -31.15318 0.0000 0.0000 0.0000 0.0000
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269 0.00000 0.0 1.6 -31.15324 -31.15324 -31.15318 -31.15318 0.0000 0.0000 0.0000 0.0000
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270 0.00000 0.0 1.8 -31.15324 -31.15324 -31.15318 -31.15318 0.0000 0.0000 0.0000 0.0000
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271 0.00000 0.0 2.0 -31.15325 -31.15325 -31.15318 -31.15318 0.0000 0.0000 0.0000 0.0000
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272 0.00000 0.0 2.1 -31.15326 -31.15326 -31.15318 -31.15318 0.0000 0.0000 0.0000 0.0000
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273 0.00000 0.0 2.3 -31.15327 -31.15327 -31.15318 -31.15318 0.0000 0.0000 0.0000 0.0000
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274 0.00000 0.0 2.5 -31.15327 -31.15327 -31.15318 -31.15318 0.0000 0.0000 0.0000 0.0000
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275 0.00000 0.0 2.7 -31.15328 -31.15328 -31.15318 -31.15318 0.0000 0.0000 0.0000 0.0000
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276 0.00000 0.0 2.9 -31.15329 -31.15329 -31.15318 -31.15318 0.0000 0.0000 0.0000 0.0000
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277 0.00000 0.0 3.2 -31.15330 -31.15330 -31.15318 -31.15318 0.0000 0.0000 0.0000 0.0000
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278 0.00000 0.0 3.4 -31.15331 -31.15331 -31.15318 -31.15318 0.0000 0.0000 0.0000 0.0000
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279 0.00000 0.0 3.6 -31.15332 -31.15332 -31.15318 -31.15318 0.0000 0.0000 0.0000 0.0000
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280 0.00000 0.0 3.8 -31.15332 -31.15332 -31.15318 -31.15318 0.0000 0.0000 0.0000 0.0000
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281 0.00000 0.0 4.1 -31.15333 -31.15333 -31.15318 -31.15318 0.0000 0.0000 0.0000 0.0000
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282 0.00000 0.0 4.3 -31.15334 -31.15334 -31.15318 -31.15318 0.0000 0.0000 0.0000 0.0000
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283 0.00000 0.0 4.5 -31.15335 -31.15335 -31.15318 -31.15318 0.0000 0.0000 0.0000 0.0000
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284 0.00000 0.0 4.8 -31.15336 -31.15336 -31.15318 -31.15318 0.0000 0.0000 0.0000 0.0000
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285 0.00000 0.0 5.0 -31.15337 -31.15337 -31.15318 -31.15318 0.0000 0.0000 0.0000 0.0000
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286 0.00000 0.0 5.3 -31.15338 -31.15338 -31.15318 -31.15318 0.0000 0.0000 0.0000 0.0000
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287 0.00000 0.0 5.5 -31.15339 -31.15339 -31.15318 -31.15318 0.0000 0.0000 0.0000 0.0000
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288 0.00000 0.0 5.8 -31.15340 -31.15340 -31.15318 -31.15318 0.0000 0.0000 0.0000 0.0000
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289 0.00000 0.0 6.1 -31.15341 -31.15341 -31.15318 -31.15318 0.0000 0.0000 0.0000 0.0000
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290 0.00000 0.0 6.3 -31.15342 -31.15342 -31.15318 -31.15318 0.0000 0.0000 0.0000 0.0000
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291 0.00001 0.0 6.6 -31.15343 -31.15343 -31.15318 -31.15318 0.0000 0.0000 0.0000 0.0000
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292 0.00001 0.0 6.8 -31.15344 -31.15344 -31.15318 -31.15318 0.0000 0.0000 0.0000 0.0000
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293 0.00001 0.0 7.1 -31.15345 -31.15345 -31.15318 -31.15318 0.0000 0.0000 0.0000 0.0000
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294 0.00001 0.0 7.3 -31.15346 -31.15346 -31.15318 -31.15318 0.0000 0.0000 0.0000 0.0000
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295 0.00001 0.0 7.6 -31.15347 -31.15347 -31.15318 -31.15318 0.0000 0.0000 0.0000 0.0000
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296 0.00001 0.0 7.9 -31.15348 -31.15348 -31.15318 -31.15318 0.0000 0.0000 0.0000 0.0000
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297 0.00001 0.0 8.1 -31.15349 -31.15349 -31.15318 -31.15318 0.0000 0.0000 0.0000 0.0000
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298 0.00001 0.0 8.4 -31.15350 -31.15350 -31.15318 -31.15318 0.0000 0.0000 0.0000 0.0000
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299 0.00001 0.0 8.7 -31.15351 -31.15351 -31.15318 -31.15318 0.0000 0.0000 0.0000 0.0000
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* Physical Quantities at step: 300
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from rhoofr: total integrated electronic density
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in g-space = 32.000000 in r-space = 32.000000
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total energy = -31.15352 Hartree a.u.
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kinetic energy = 12.29391 Hartree a.u.
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electrostatic energy = -38.45946 Hartree a.u.
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esr = 0.00000 Hartree a.u.
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eself = 63.83076 Hartree a.u.
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pseudopotential energy = -3.03690 Hartree a.u.
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n-l pseudopotential energy = 7.53660 Hartree a.u.
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exchange-correlation energy = -9.48767 Hartree a.u.
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average potential = 0.00000 Hartree a.u.
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Eigenvalues (eV), kp = 1 , spin = 1
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-7.26 -3.49 -3.46 -3.45 -3.41 -3.40 -3.37 1.21 1.22 1.23
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1.25 1.26 1.28 3.97 4.00 4.01
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Allocated memory (kb) = 10012
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CELL_PARAMETERS
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10.60000000 0.00000000 0.00000000
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0.00000000 10.60000000 0.00000000
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0.00000000 0.00000000 10.60000000
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System Density [g/cm^3] : 2.1136
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Center of mass square displacement (a.u.): 0.000417
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Total stress (GPa)
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-0.81002573 0.03338486 -0.07009554
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0.03338486 -0.81034201 -0.06427814
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-0.07009524 -0.06427838 -0.81423036
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ATOMIC_POSITIONS
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Si -0.105063E-01 -0.648640E-02 0.401135E-01
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Si 0.202914E-01 0.530948E+01 0.529411E+01
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Si 0.527079E+01 0.873188E-02 0.531689E+01
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||
|
Si 0.528163E+01 0.534727E+01 -0.138494E-01
|
||
|
Si 0.268667E+01 0.266726E+01 0.268368E+01
|
||
|
Si 0.263865E+01 0.798103E+01 0.794190E+01
|
||
|
Si 0.793274E+01 0.265484E+01 0.792601E+01
|
||
|
Si 0.792251E+01 0.797642E+01 0.267631E+01
|
||
|
|
||
|
ATOMIC_VELOCITIES
|
||
|
Si 0.113197E-04 0.487372E-04 -0.106976E-04
|
||
|
Si -0.112722E-04 0.146357E-04 -0.460778E-05
|
||
|
Si 0.327759E-04 0.104368E-04 -0.817232E-06
|
||
|
Si 0.283810E-04 -0.491062E-05 -0.113043E-04
|
||
|
Si -0.231464E-04 -0.877236E-05 -0.427050E-04
|
||
|
Si -0.415251E-04 -0.152540E-04 0.223527E-04
|
||
|
Si 0.125782E-04 -0.639562E-05 0.365112E-04
|
||
|
Si -0.911110E-05 -0.384771E-04 0.112679E-04
|
||
|
|
||
|
Forces acting on atoms (au):
|
||
|
Si 0.193025E-03 0.362018E-02 -0.369766E-03
|
||
|
Si -0.145594E-02 0.367564E-03 -0.250970E-03
|
||
|
Si 0.210020E-02 0.320691E-03 0.309585E-03
|
||
|
Si 0.200266E-02 -0.986547E-03 -0.997704E-03
|
||
|
Si -0.129063E-02 -0.623788E-04 -0.398728E-02
|
||
|
Si -0.320904E-02 -0.613412E-03 0.174274E-02
|
||
|
Si 0.180689E-02 0.107002E-04 0.295611E-02
|
||
|
Si -0.124537E-03 -0.270885E-02 0.571680E-03
|
||
|
|
||
|
|
||
|
|
||
|
Partial temperatures (for each ionic specie)
|
||
|
Species Temp (K) Mean Square Displacement (a.u.)
|
||
|
1 8.92 0.0012
|
||
|
|
||
|
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
||
|
300 0.00001 0.0 8.9 -31.15352 -31.15352 -31.15318 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
301 0.00001 0.0 9.2 -31.15353 -31.15353 -31.15318 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
302 0.00001 0.0 9.4 -31.15354 -31.15354 -31.15318 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
303 0.00001 0.0 9.7 -31.15355 -31.15355 -31.15318 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
304 0.00001 0.0 9.9 -31.15356 -31.15356 -31.15318 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
305 0.00001 0.0 10.1 -31.15357 -31.15357 -31.15318 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
306 0.00001 0.0 10.4 -31.15358 -31.15358 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
307 0.00001 0.0 10.6 -31.15359 -31.15359 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
308 0.00001 0.0 10.8 -31.15360 -31.15360 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
309 0.00001 0.0 11.1 -31.15361 -31.15361 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
310 0.00001 0.0 11.3 -31.15361 -31.15361 -31.15318 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
311 0.00001 0.0 11.5 -31.15362 -31.15362 -31.15318 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
312 0.00001 0.0 11.8 -31.15363 -31.15363 -31.15318 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
313 0.00001 0.0 12.0 -31.15364 -31.15364 -31.15318 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
314 0.00001 0.0 12.2 -31.15365 -31.15365 -31.15318 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
315 0.00001 0.0 12.4 -31.15365 -31.15365 -31.15318 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
316 0.00001 0.0 12.6 -31.15366 -31.15366 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
317 0.00001 0.0 12.7 -31.15367 -31.15367 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
318 0.00001 0.0 12.9 -31.15368 -31.15368 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
319 0.00001 0.0 13.1 -31.15368 -31.15368 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
320 0.00001 0.0 13.2 -31.15369 -31.15369 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
321 0.00001 0.0 13.4 -31.15370 -31.15370 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
322 0.00001 0.0 13.6 -31.15370 -31.15370 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
323 0.00001 0.0 13.7 -31.15371 -31.15371 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
324 0.00001 0.0 13.9 -31.15371 -31.15371 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
325 0.00001 0.0 14.0 -31.15372 -31.15372 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
326 0.00001 0.0 14.2 -31.15373 -31.15373 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
327 0.00001 0.0 14.3 -31.15373 -31.15373 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
328 0.00001 0.0 14.4 -31.15374 -31.15374 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
329 0.00001 0.0 14.5 -31.15374 -31.15374 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
330 0.00001 0.0 14.6 -31.15374 -31.15374 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
331 0.00001 0.0 14.7 -31.15375 -31.15375 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
332 0.00001 0.0 14.8 -31.15375 -31.15375 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
333 0.00001 0.0 14.9 -31.15376 -31.15376 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
334 0.00001 0.0 15.0 -31.15376 -31.15376 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
335 0.00001 0.0 15.1 -31.15376 -31.15376 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
336 0.00001 0.0 15.2 -31.15377 -31.15377 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
337 0.00001 0.0 15.2 -31.15377 -31.15377 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
338 0.00001 0.0 15.3 -31.15377 -31.15377 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
339 0.00001 0.0 15.3 -31.15377 -31.15377 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
340 0.00001 0.0 15.4 -31.15377 -31.15377 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
341 0.00002 0.0 15.4 -31.15378 -31.15378 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
342 0.00002 0.0 15.4 -31.15378 -31.15378 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
343 0.00002 0.0 15.5 -31.15378 -31.15378 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
344 0.00002 0.0 15.5 -31.15378 -31.15378 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
345 0.00002 0.0 15.5 -31.15378 -31.15378 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
346 0.00002 0.0 15.6 -31.15378 -31.15378 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
347 0.00002 0.0 15.6 -31.15378 -31.15378 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
348 0.00002 0.0 15.6 -31.15378 -31.15378 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
349 0.00002 0.0 15.6 -31.15378 -31.15378 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
350 0.00002 0.0 15.6 -31.15378 -31.15378 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
351 0.00002 0.0 15.6 -31.15378 -31.15378 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
352 0.00002 0.0 15.6 -31.15378 -31.15378 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
353 0.00002 0.0 15.6 -31.15378 -31.15378 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
354 0.00002 0.0 15.5 -31.15378 -31.15378 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
355 0.00002 0.0 15.5 -31.15378 -31.15378 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
356 0.00002 0.0 15.5 -31.15378 -31.15378 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
357 0.00002 0.0 15.5 -31.15378 -31.15378 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
358 0.00002 0.0 15.5 -31.15378 -31.15378 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
359 0.00002 0.0 15.5 -31.15378 -31.15378 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
360 0.00002 0.0 15.4 -31.15378 -31.15378 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
361 0.00002 0.0 15.4 -31.15378 -31.15378 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
362 0.00002 0.0 15.4 -31.15378 -31.15378 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
363 0.00002 0.0 15.3 -31.15378 -31.15378 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
364 0.00002 0.0 15.3 -31.15377 -31.15377 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
365 0.00002 0.0 15.3 -31.15377 -31.15377 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
366 0.00002 0.0 15.2 -31.15377 -31.15377 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
367 0.00002 0.0 15.2 -31.15377 -31.15377 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
368 0.00002 0.0 15.2 -31.15377 -31.15377 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
369 0.00002 0.0 15.1 -31.15377 -31.15377 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
370 0.00002 0.0 15.1 -31.15377 -31.15377 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
371 0.00002 0.0 15.1 -31.15376 -31.15376 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
372 0.00002 0.0 15.0 -31.15376 -31.15376 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
373 0.00002 0.0 15.0 -31.15376 -31.15376 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
374 0.00002 0.0 14.9 -31.15376 -31.15376 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
375 0.00002 0.0 14.9 -31.15376 -31.15376 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
376 0.00002 0.0 14.8 -31.15376 -31.15376 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
377 0.00002 0.0 14.8 -31.15375 -31.15375 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
378 0.00002 0.0 14.8 -31.15375 -31.15375 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
379 0.00002 0.0 14.7 -31.15375 -31.15375 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
380 0.00002 0.0 14.7 -31.15375 -31.15375 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
381 0.00001 0.0 14.7 -31.15375 -31.15375 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
382 0.00001 0.0 14.6 -31.15375 -31.15375 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
383 0.00001 0.0 14.6 -31.15374 -31.15374 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
384 0.00001 0.0 14.6 -31.15374 -31.15374 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
385 0.00001 0.0 14.5 -31.15374 -31.15374 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
386 0.00001 0.0 14.5 -31.15374 -31.15374 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
387 0.00001 0.0 14.4 -31.15374 -31.15374 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
388 0.00001 0.0 14.4 -31.15374 -31.15374 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
389 0.00001 0.0 14.4 -31.15374 -31.15374 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
390 0.00001 0.0 14.3 -31.15374 -31.15374 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
391 0.00001 0.0 14.3 -31.15373 -31.15373 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
392 0.00001 0.0 14.3 -31.15373 -31.15373 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
393 0.00001 0.0 14.3 -31.15373 -31.15373 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
394 0.00001 0.0 14.2 -31.15373 -31.15373 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
395 0.00001 0.0 14.2 -31.15373 -31.15373 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
396 0.00001 0.0 14.2 -31.15373 -31.15373 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
397 0.00001 0.0 14.2 -31.15373 -31.15373 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
398 0.00002 0.0 14.1 -31.15373 -31.15373 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
399 0.00002 0.0 14.1 -31.15373 -31.15373 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
|
||
|
* Physical Quantities at step: 400
|
||
|
|
||
|
from rhoofr: total integrated electronic density
|
||
|
in g-space = 32.000000 in r-space = 32.000000
|
||
|
|
||
|
|
||
|
total energy = -31.15373 Hartree a.u.
|
||
|
kinetic energy = 12.29162 Hartree a.u.
|
||
|
electrostatic energy = -38.45781 Hartree a.u.
|
||
|
esr = 0.00000 Hartree a.u.
|
||
|
eself = 63.83076 Hartree a.u.
|
||
|
pseudopotential energy = -3.03657 Hartree a.u.
|
||
|
n-l pseudopotential energy = 7.53597 Hartree a.u.
|
||
|
exchange-correlation energy = -9.48693 Hartree a.u.
|
||
|
average potential = 0.00000 Hartree a.u.
|
||
|
|
||
|
|
||
|
|
||
|
Eigenvalues (eV), kp = 1 , spin = 1
|
||
|
|
||
|
-7.26 -3.49 -3.45 -3.44 -3.41 -3.40 -3.38 1.21 1.23 1.24
|
||
|
1.25 1.26 1.26 3.95 3.98 4.04
|
||
|
|
||
|
Allocated memory (kb) = 10012
|
||
|
|
||
|
CELL_PARAMETERS
|
||
|
10.60000000 0.00000000 0.00000000
|
||
|
0.00000000 10.60000000 0.00000000
|
||
|
0.00000000 0.00000000 10.60000000
|
||
|
|
||
|
System Density [g/cm^3] : 2.1136
|
||
|
|
||
|
|
||
|
Center of mass square displacement (a.u.): 0.000417
|
||
|
|
||
|
Total stress (GPa)
|
||
|
-0.83254331 -0.07862661 0.16411720
|
||
|
-0.07862661 -0.87167086 0.15712079
|
||
|
0.16411802 0.15712127 -0.83022705
|
||
|
ATOMIC_POSITIONS
|
||
|
Si -0.135626E-01 0.479226E-01 0.386034E-01
|
||
|
Si -0.469454E-02 0.530800E+01 0.529026E+01
|
||
|
Si 0.530085E+01 0.123486E-01 0.532491E+01
|
||
|
Si 0.531228E+01 0.532910E+01 -0.319354E-01
|
||
|
Si 0.267134E+01 0.267136E+01 0.261758E+01
|
||
|
Si 0.258628E+01 0.797504E+01 0.797061E+01
|
||
|
Si 0.796657E+01 0.265854E+01 0.797208E+01
|
||
|
Si 0.792370E+01 0.793623E+01 0.268307E+01
|
||
|
|
||
|
ATOMIC_VELOCITIES
|
||
|
Si -0.283309E-04 0.336271E-04 0.194570E-04
|
||
|
Si -0.317458E-04 -0.313957E-04 -0.240813E-05
|
||
|
Si 0.985372E-05 -0.794003E-05 0.209307E-04
|
||
|
Si 0.194794E-04 -0.281100E-04 -0.250335E-04
|
||
|
Si 0.104028E-04 0.249211E-04 -0.707975E-04
|
||
|
Si -0.484558E-04 0.136121E-04 0.256423E-04
|
||
|
Si 0.532432E-04 0.182369E-04 0.362103E-04
|
||
|
Si 0.155534E-04 -0.229515E-04 -0.400113E-05
|
||
|
|
||
|
Forces acting on atoms (au):
|
||
|
Si -0.282573E-02 -0.404576E-02 0.295373E-02
|
||
|
Si 0.762359E-03 -0.344470E-02 -0.802456E-04
|
||
|
Si -0.295968E-02 -0.897891E-03 0.140895E-02
|
||
|
Si -0.177407E-02 0.291872E-03 -0.970820E-03
|
||
|
Si 0.373237E-02 0.207530E-02 0.176688E-02
|
||
|
Si 0.112781E-02 0.214700E-02 -0.971662E-03
|
||
|
Si 0.888013E-03 0.111226E-02 -0.277643E-02
|
||
|
Si 0.101349E-02 0.284780E-02 -0.128975E-02
|
||
|
|
||
|
|
||
|
|
||
|
Partial temperatures (for each ionic specie)
|
||
|
Species Temp (K) Mean Square Displacement (a.u.)
|
||
|
1 14.08 0.0017
|
||
|
|
||
|
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
||
|
400 0.00002 0.0 14.1 -31.15373 -31.15373 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
401 0.00002 0.0 14.1 -31.15373 -31.15373 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
402 0.00002 0.0 14.0 -31.15372 -31.15372 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
403 0.00002 0.0 14.0 -31.15372 -31.15372 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
404 0.00002 0.0 14.0 -31.15372 -31.15372 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
405 0.00002 0.0 14.0 -31.15372 -31.15372 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
406 0.00002 0.0 14.0 -31.15372 -31.15372 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
407 0.00002 0.0 14.0 -31.15372 -31.15372 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
408 0.00002 0.0 13.9 -31.15372 -31.15372 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
409 0.00002 0.0 13.9 -31.15372 -31.15372 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
410 0.00002 0.0 13.9 -31.15372 -31.15372 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
411 0.00002 0.0 13.9 -31.15372 -31.15372 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
412 0.00002 0.0 13.9 -31.15372 -31.15372 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
413 0.00002 0.0 13.9 -31.15372 -31.15372 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
414 0.00002 0.0 13.9 -31.15372 -31.15372 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
415 0.00002 0.0 13.9 -31.15372 -31.15372 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
416 0.00002 0.0 13.9 -31.15372 -31.15372 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
417 0.00002 0.0 13.9 -31.15372 -31.15372 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
418 0.00002 0.0 13.9 -31.15372 -31.15372 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
419 0.00002 0.0 13.9 -31.15372 -31.15372 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
420 0.00002 0.0 13.9 -31.15372 -31.15372 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
421 0.00002 0.0 13.9 -31.15372 -31.15372 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
422 0.00002 0.0 13.9 -31.15372 -31.15372 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
423 0.00002 0.0 13.9 -31.15372 -31.15372 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
424 0.00002 0.0 13.9 -31.15372 -31.15372 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
425 0.00002 0.0 13.9 -31.15372 -31.15372 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
426 0.00002 0.0 13.9 -31.15372 -31.15372 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
427 0.00002 0.0 14.0 -31.15372 -31.15372 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
428 0.00002 0.0 14.0 -31.15372 -31.15372 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
429 0.00002 0.0 14.0 -31.15372 -31.15372 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
430 0.00002 0.0 14.0 -31.15372 -31.15372 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
431 0.00002 0.0 14.0 -31.15372 -31.15372 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
432 0.00002 0.0 14.0 -31.15373 -31.15373 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
433 0.00002 0.0 14.0 -31.15373 -31.15373 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
434 0.00002 0.0 14.0 -31.15373 -31.15373 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
435 0.00002 0.0 14.1 -31.15373 -31.15373 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
436 0.00002 0.0 14.1 -31.15373 -31.15373 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
437 0.00002 0.0 14.1 -31.15373 -31.15373 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
438 0.00002 0.0 14.1 -31.15373 -31.15373 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
439 0.00002 0.0 14.1 -31.15373 -31.15373 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
440 0.00002 0.0 14.2 -31.15373 -31.15373 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
441 0.00001 0.0 14.2 -31.15373 -31.15373 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
442 0.00001 0.0 14.2 -31.15373 -31.15373 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
443 0.00001 0.0 14.2 -31.15373 -31.15373 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
444 0.00001 0.0 14.3 -31.15373 -31.15373 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
445 0.00001 0.0 14.3 -31.15373 -31.15373 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
446 0.00001 0.0 14.3 -31.15373 -31.15373 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
447 0.00001 0.0 14.3 -31.15373 -31.15373 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
448 0.00001 0.0 14.4 -31.15374 -31.15374 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
449 0.00001 0.0 14.4 -31.15374 -31.15374 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
450 0.00001 0.0 14.4 -31.15374 -31.15374 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
451 0.00001 0.0 14.5 -31.15374 -31.15374 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
452 0.00001 0.0 14.5 -31.15374 -31.15374 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
453 0.00001 0.0 14.5 -31.15374 -31.15374 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
454 0.00001 0.0 14.6 -31.15374 -31.15374 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
455 0.00001 0.0 14.6 -31.15375 -31.15375 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
456 0.00002 0.0 14.6 -31.15375 -31.15375 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
457 0.00002 0.0 14.7 -31.15375 -31.15375 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
458 0.00002 0.0 14.7 -31.15375 -31.15375 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
459 0.00002 0.0 14.8 -31.15375 -31.15375 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
460 0.00002 0.0 14.8 -31.15376 -31.15376 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
461 0.00002 0.0 14.9 -31.15376 -31.15376 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
462 0.00002 0.0 15.0 -31.15376 -31.15376 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
463 0.00002 0.0 15.0 -31.15376 -31.15376 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
464 0.00002 0.0 15.1 -31.15377 -31.15377 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
465 0.00002 0.0 15.2 -31.15377 -31.15377 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
466 0.00002 0.0 15.2 -31.15377 -31.15377 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
467 0.00002 0.0 15.3 -31.15378 -31.15378 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
468 0.00002 0.0 15.4 -31.15378 -31.15378 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
469 0.00002 0.0 15.5 -31.15378 -31.15378 -31.15319 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
470 0.00002 0.0 15.6 -31.15379 -31.15379 -31.15320 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
471 0.00002 0.0 15.7 -31.15379 -31.15379 -31.15320 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
472 0.00002 0.0 15.8 -31.15380 -31.15380 -31.15320 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
473 0.00002 0.0 15.9 -31.15380 -31.15380 -31.15320 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
474 0.00002 0.0 16.0 -31.15381 -31.15381 -31.15320 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
475 0.00002 0.0 16.2 -31.15381 -31.15381 -31.15320 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
476 0.00002 0.0 16.3 -31.15382 -31.15382 -31.15320 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
477 0.00002 0.0 16.4 -31.15382 -31.15382 -31.15320 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
478 0.00002 0.0 16.6 -31.15383 -31.15383 -31.15320 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
479 0.00002 0.0 16.7 -31.15384 -31.15384 -31.15320 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
480 0.00002 0.0 16.9 -31.15384 -31.15384 -31.15320 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
481 0.00003 0.0 17.1 -31.15385 -31.15385 -31.15320 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
482 0.00003 0.0 17.3 -31.15386 -31.15386 -31.15320 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
483 0.00003 0.0 17.5 -31.15387 -31.15387 -31.15320 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
484 0.00003 0.0 17.7 -31.15387 -31.15387 -31.15320 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
485 0.00003 0.0 17.9 -31.15388 -31.15388 -31.15320 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
486 0.00003 0.0 18.1 -31.15389 -31.15389 -31.15320 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
487 0.00003 0.0 18.3 -31.15390 -31.15390 -31.15320 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
488 0.00003 0.0 18.6 -31.15391 -31.15391 -31.15320 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
489 0.00003 0.0 18.8 -31.15392 -31.15392 -31.15320 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
490 0.00003 0.0 19.1 -31.15393 -31.15393 -31.15321 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
491 0.00003 0.0 19.4 -31.15394 -31.15394 -31.15321 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
492 0.00003 0.0 19.6 -31.15395 -31.15395 -31.15321 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
493 0.00003 0.0 19.9 -31.15396 -31.15396 -31.15321 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
494 0.00003 0.0 20.2 -31.15398 -31.15398 -31.15321 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
495 0.00003 0.0 20.6 -31.15399 -31.15399 -31.15321 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
496 0.00003 0.0 20.9 -31.15400 -31.15400 -31.15321 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
497 0.00003 0.0 21.2 -31.15401 -31.15401 -31.15321 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
498 0.00003 0.0 21.6 -31.15403 -31.15403 -31.15321 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
499 0.00003 0.0 21.9 -31.15404 -31.15404 -31.15321 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
|
||
|
* Physical Quantities at step: 500
|
||
|
|
||
|
from rhoofr: total integrated electronic density
|
||
|
in g-space = 32.000000 in r-space = 32.000000
|
||
|
|
||
|
|
||
|
total energy = -31.15406 Hartree a.u.
|
||
|
kinetic energy = 12.27513 Hartree a.u.
|
||
|
electrostatic energy = -38.44723 Hartree a.u.
|
||
|
esr = 0.00000 Hartree a.u.
|
||
|
eself = 63.83076 Hartree a.u.
|
||
|
pseudopotential energy = -3.03548 Hartree a.u.
|
||
|
n-l pseudopotential energy = 7.53505 Hartree a.u.
|
||
|
exchange-correlation energy = -9.48153 Hartree a.u.
|
||
|
average potential = 0.00000 Hartree a.u.
|
||
|
|
||
|
|
||
|
|
||
|
Eigenvalues (eV), kp = 1 , spin = 1
|
||
|
|
||
|
-7.27 -3.49 -3.48 -3.47 -3.41 -3.41 -3.35 1.20 1.21 1.23
|
||
|
1.24 1.26 1.28 3.91 3.99 4.02
|
||
|
|
||
|
Allocated memory (kb) = 10012
|
||
|
|
||
|
CELL_PARAMETERS
|
||
|
10.60000000 0.00000000 0.00000000
|
||
|
0.00000000 10.60000000 0.00000000
|
||
|
0.00000000 0.00000000 10.60000000
|
||
|
|
||
|
System Density [g/cm^3] : 2.1136
|
||
|
|
||
|
|
||
|
Center of mass square displacement (a.u.): 0.000417
|
||
|
|
||
|
Total stress (GPa)
|
||
|
-0.99543872 0.08036367 -0.31614400
|
||
|
0.08036367 -1.12794191 -0.16881055
|
||
|
-0.31614222 -0.16880947 -0.97258861
|
||
|
ATOMIC_POSITIONS
|
||
|
Si -0.548271E-01 0.487493E-01 0.879131E-01
|
||
|
Si -0.925339E-02 0.525932E+01 0.527827E+01
|
||
|
Si 0.529113E+01 0.594979E-02 0.535546E+01
|
||
|
Si 0.532306E+01 0.532824E+01 -0.757004E-01
|
||
|
Si 0.271613E+01 0.270006E+01 0.257909E+01
|
||
|
Si 0.253743E+01 0.799775E+01 0.798594E+01
|
||
|
Si 0.800915E+01 0.266936E+01 0.797699E+01
|
||
|
Si 0.792994E+01 0.792911E+01 0.267721E+01
|
||
|
|
||
|
ATOMIC_VELOCITIES
|
||
|
Si -0.378635E-04 -0.170140E-04 0.771266E-04
|
||
|
Si 0.372520E-04 -0.468307E-04 -0.305176E-04
|
||
|
Si -0.174724E-04 0.356321E-05 0.354018E-04
|
||
|
Si 0.126294E-04 0.483499E-04 -0.711799E-04
|
||
|
Si 0.749529E-04 0.153870E-04 0.225144E-05
|
||
|
Si -0.629596E-04 0.189504E-04 0.563915E-05
|
||
|
Si 0.150094E-04 -0.147783E-04 -0.243795E-04
|
||
|
Si -0.215481E-04 -0.762742E-05 0.565799E-05
|
||
|
|
||
|
Forces acting on atoms (au):
|
||
|
Si 0.173077E-02 0.171848E-03 0.265819E-02
|
||
|
Si 0.486881E-02 0.181806E-02 -0.267016E-02
|
||
|
Si 0.310406E-03 0.129818E-02 0.176232E-03
|
||
|
Si 0.103072E-02 0.643493E-02 -0.360043E-02
|
||
|
Si 0.298951E-02 -0.270882E-02 0.398049E-02
|
||
|
Si -0.290021E-02 -0.119839E-02 -0.991636E-03
|
||
|
Si -0.364879E-02 -0.399953E-02 -0.231123E-02
|
||
|
Si -0.437128E-02 -0.185721E-02 0.273871E-02
|
||
|
|
||
|
|
||
|
|
||
|
Partial temperatures (for each ionic specie)
|
||
|
Species Temp (K) Mean Square Displacement (a.u.)
|
||
|
1 22.31 0.0071
|
||
|
|
||
|
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
||
|
500 0.00003 0.0 22.3 -31.15406 -31.15406 -31.15321 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
501 0.00003 0.0 22.7 -31.15407 -31.15407 -31.15321 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
502 0.00003 0.0 23.1 -31.15409 -31.15409 -31.15321 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
503 0.00003 0.0 23.5 -31.15410 -31.15410 -31.15321 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
504 0.00003 0.0 23.9 -31.15412 -31.15412 -31.15321 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
505 0.00003 0.0 24.3 -31.15413 -31.15413 -31.15321 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
506 0.00003 0.0 24.8 -31.15415 -31.15415 -31.15321 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
507 0.00003 0.0 25.2 -31.15417 -31.15417 -31.15321 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
508 0.00003 0.0 25.7 -31.15419 -31.15419 -31.15321 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
509 0.00003 0.0 26.2 -31.15420 -31.15420 -31.15321 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
510 0.00003 0.0 26.6 -31.15422 -31.15422 -31.15321 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
511 0.00004 0.0 27.1 -31.15424 -31.15424 -31.15321 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
512 0.00004 0.0 27.6 -31.15426 -31.15426 -31.15321 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
513 0.00004 0.0 28.2 -31.15428 -31.15428 -31.15321 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
514 0.00004 0.0 28.7 -31.15430 -31.15430 -31.15321 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
515 0.00004 0.0 29.2 -31.15432 -31.15432 -31.15321 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
516 0.00004 0.0 29.8 -31.15434 -31.15434 -31.15321 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
517 0.00004 0.0 30.3 -31.15437 -31.15437 -31.15321 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
518 0.00004 0.0 30.9 -31.15439 -31.15439 -31.15321 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
519 0.00004 0.0 31.5 -31.15441 -31.15441 -31.15321 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
520 0.00004 0.0 32.1 -31.15443 -31.15443 -31.15321 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
521 0.00004 0.0 32.7 -31.15446 -31.15446 -31.15321 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
522 0.00004 0.0 33.3 -31.15448 -31.15448 -31.15322 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
523 0.00004 0.0 33.9 -31.15450 -31.15450 -31.15322 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
524 0.00004 0.0 34.5 -31.15453 -31.15453 -31.15322 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
525 0.00004 0.0 35.1 -31.15455 -31.15455 -31.15322 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
526 0.00004 0.0 35.8 -31.15458 -31.15458 -31.15322 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
527 0.00004 0.0 36.4 -31.15460 -31.15460 -31.15322 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
528 0.00004 0.0 37.1 -31.15463 -31.15463 -31.15322 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
529 0.00004 0.0 37.7 -31.15465 -31.15465 -31.15322 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
530 0.00005 0.0 38.4 -31.15468 -31.15468 -31.15322 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
531 0.00005 0.0 39.1 -31.15471 -31.15471 -31.15322 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
532 0.00005 0.0 39.7 -31.15473 -31.15473 -31.15322 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
533 0.00005 0.0 40.4 -31.15476 -31.15476 -31.15322 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
534 0.00005 0.0 41.1 -31.15479 -31.15479 -31.15322 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
535 0.00005 0.0 41.8 -31.15482 -31.15482 -31.15323 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
536 0.00005 0.0 42.6 -31.15484 -31.15484 -31.15323 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
537 0.00005 0.0 43.3 -31.15487 -31.15487 -31.15323 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
538 0.00005 0.0 44.0 -31.15490 -31.15490 -31.15323 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
539 0.00005 0.0 44.7 -31.15493 -31.15493 -31.15323 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
540 0.00006 0.0 45.5 -31.15496 -31.15496 -31.15323 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
541 0.00006 0.0 46.2 -31.15499 -31.15499 -31.15323 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
542 0.00006 0.0 46.9 -31.15502 -31.15502 -31.15323 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
543 0.00006 0.0 47.7 -31.15505 -31.15505 -31.15324 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
544 0.00006 0.0 48.5 -31.15508 -31.15508 -31.15324 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
545 0.00006 0.0 49.2 -31.15511 -31.15511 -31.15324 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
546 0.00006 0.0 50.0 -31.15514 -31.15514 -31.15324 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
547 0.00006 0.0 50.8 -31.15517 -31.15517 -31.15324 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
548 0.00007 0.0 51.5 -31.15520 -31.15520 -31.15324 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
549 0.00007 0.0 52.3 -31.15523 -31.15523 -31.15324 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
550 0.00007 0.0 53.1 -31.15526 -31.15526 -31.15324 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
551 0.00007 0.0 53.9 -31.15529 -31.15529 -31.15325 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
552 0.00007 0.0 54.7 -31.15533 -31.15533 -31.15325 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
553 0.00007 0.0 55.5 -31.15536 -31.15536 -31.15325 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
554 0.00007 0.0 56.3 -31.15539 -31.15539 -31.15325 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
555 0.00007 0.0 57.1 -31.15542 -31.15542 -31.15325 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
556 0.00008 0.0 57.9 -31.15545 -31.15545 -31.15325 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
557 0.00008 0.0 58.8 -31.15549 -31.15549 -31.15325 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
558 0.00008 0.0 59.6 -31.15552 -31.15552 -31.15325 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
559 0.00008 0.0 60.4 -31.15555 -31.15555 -31.15325 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
560 0.00008 0.0 61.2 -31.15558 -31.15558 -31.15326 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
561 0.00008 0.0 62.1 -31.15562 -31.15562 -31.15326 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
562 0.00008 0.0 62.9 -31.15565 -31.15565 -31.15326 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
563 0.00008 0.0 63.8 -31.15568 -31.15568 -31.15326 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
564 0.00008 0.0 64.6 -31.15571 -31.15571 -31.15326 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
565 0.00008 0.0 65.5 -31.15575 -31.15575 -31.15326 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
566 0.00009 0.0 66.3 -31.15578 -31.15578 -31.15326 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
567 0.00009 0.0 67.2 -31.15581 -31.15581 -31.15326 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
568 0.00009 0.0 68.0 -31.15585 -31.15585 -31.15326 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
569 0.00009 0.0 68.9 -31.15588 -31.15588 -31.15326 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
570 0.00009 0.0 69.8 -31.15592 -31.15592 -31.15326 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
571 0.00009 0.0 70.7 -31.15595 -31.15595 -31.15326 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
572 0.00009 0.0 71.5 -31.15598 -31.15598 -31.15327 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
573 0.00009 0.0 72.4 -31.15602 -31.15602 -31.15327 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
574 0.00009 0.0 73.3 -31.15605 -31.15605 -31.15327 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
575 0.00009 0.0 74.2 -31.15609 -31.15609 -31.15327 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
576 0.00009 0.0 75.1 -31.15612 -31.15612 -31.15327 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
577 0.00009 0.0 76.0 -31.15616 -31.15616 -31.15327 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
578 0.00009 0.0 76.9 -31.15619 -31.15619 -31.15327 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
579 0.00009 0.0 77.8 -31.15622 -31.15622 -31.15327 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
580 0.00009 0.0 78.7 -31.15626 -31.15626 -31.15327 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
581 0.00009 0.0 79.6 -31.15630 -31.15630 -31.15327 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
582 0.00009 0.0 80.5 -31.15633 -31.15633 -31.15327 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
583 0.00009 0.0 81.5 -31.15637 -31.15637 -31.15327 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
584 0.00010 0.0 82.4 -31.15640 -31.15640 -31.15327 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
585 0.00010 0.0 83.3 -31.15644 -31.15644 -31.15327 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
586 0.00010 0.0 84.2 -31.15647 -31.15647 -31.15327 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
587 0.00010 0.0 85.2 -31.15651 -31.15651 -31.15327 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
588 0.00010 0.0 86.1 -31.15655 -31.15655 -31.15327 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
589 0.00010 0.0 87.1 -31.15658 -31.15658 -31.15327 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
590 0.00010 0.0 88.0 -31.15662 -31.15662 -31.15327 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
591 0.00010 0.0 89.0 -31.15666 -31.15666 -31.15327 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
592 0.00010 0.0 89.9 -31.15669 -31.15669 -31.15328 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
593 0.00010 0.0 90.9 -31.15673 -31.15673 -31.15328 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
594 0.00010 0.0 91.9 -31.15677 -31.15677 -31.15328 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
595 0.00010 0.0 92.8 -31.15681 -31.15681 -31.15328 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
596 0.00010 0.0 93.8 -31.15684 -31.15684 -31.15328 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
597 0.00010 0.0 94.8 -31.15688 -31.15688 -31.15328 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
598 0.00010 0.0 95.8 -31.15692 -31.15692 -31.15328 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
599 0.00011 0.0 96.8 -31.15696 -31.15696 -31.15328 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
|
||
|
* Physical Quantities at step: 600
|
||
|
|
||
|
from rhoofr: total integrated electronic density
|
||
|
in g-space = 32.000000 in r-space = 32.000000
|
||
|
|
||
|
|
||
|
total energy = -31.15700 Hartree a.u.
|
||
|
kinetic energy = 12.21334 Hartree a.u.
|
||
|
electrostatic energy = -38.40649 Hartree a.u.
|
||
|
esr = 0.00000 Hartree a.u.
|
||
|
eself = 63.83076 Hartree a.u.
|
||
|
pseudopotential energy = -3.03007 Hartree a.u.
|
||
|
n-l pseudopotential energy = 7.52787 Hartree a.u.
|
||
|
exchange-correlation energy = -9.46165 Hartree a.u.
|
||
|
average potential = 0.00000 Hartree a.u.
|
||
|
|
||
|
|
||
|
|
||
|
Eigenvalues (eV), kp = 1 , spin = 1
|
||
|
|
||
|
-7.29 -3.51 -3.49 -3.47 -3.45 -3.43 -3.40 1.18 1.21 1.22
|
||
|
1.23 1.23 1.25 3.90 3.90 3.96
|
||
|
|
||
|
Allocated memory (kb) = 10012
|
||
|
|
||
|
CELL_PARAMETERS
|
||
|
10.60000000 0.00000000 0.00000000
|
||
|
0.00000000 10.60000000 0.00000000
|
||
|
0.00000000 0.00000000 10.60000000
|
||
|
|
||
|
System Density [g/cm^3] : 2.1136
|
||
|
|
||
|
|
||
|
Center of mass square displacement (a.u.): 0.000417
|
||
|
|
||
|
Total stress (GPa)
|
||
|
-1.55287513 -0.08705618 -0.18966636
|
||
|
-0.08705618 -2.21925279 0.03486131
|
||
|
-0.18965701 0.03486455 -1.57167558
|
||
|
ATOMIC_POSITIONS
|
||
|
Si -0.799842E-01 0.457876E-01 0.194130E+00
|
||
|
Si 0.581497E-01 0.522517E+01 0.522376E+01
|
||
|
Si 0.527559E+01 0.948620E-02 0.539585E+01
|
||
|
Si 0.534292E+01 0.542764E+01 -0.182809E+00
|
||
|
Si 0.283046E+01 0.269462E+01 0.260018E+01
|
||
|
Si 0.244109E+01 0.801495E+01 0.797803E+01
|
||
|
Si 0.800435E+01 0.262169E+01 0.793790E+01
|
||
|
Si 0.787020E+01 0.789920E+01 0.271814E+01
|
||
|
|
||
|
ATOMIC_VELOCITIES
|
||
|
Si -0.239185E-04 0.183409E-04 0.142465E-03
|
||
|
Si 0.731840E-04 -0.368845E-04 -0.724123E-04
|
||
|
Si -0.189900E-04 -0.142921E-04 0.509959E-04
|
||
|
Si 0.217877E-04 0.130231E-03 -0.143493E-03
|
||
|
Si 0.166918E-03 -0.132069E-04 0.147816E-04
|
||
|
Si -0.132799E-03 0.337061E-04 -0.269300E-04
|
||
|
Si -0.566825E-06 -0.682307E-04 -0.462271E-04
|
||
|
Si -0.856158E-04 -0.496634E-04 0.808203E-04
|
||
|
|
||
|
Forces acting on atoms (au):
|
||
|
Si -0.142645E-02 0.250647E-02 0.460977E-02
|
||
|
Si -0.219155E-02 -0.249576E-02 -0.909806E-03
|
||
|
Si -0.970933E-03 -0.380535E-02 0.171009E-02
|
||
|
Si -0.245962E-03 0.899582E-03 -0.385976E-02
|
||
|
Si 0.660572E-02 0.954602E-03 -0.315179E-02
|
||
|
Si -0.395915E-02 0.393699E-02 -0.253662E-02
|
||
|
Si 0.301782E-02 -0.674753E-03 0.101883E-03
|
||
|
Si -0.843802E-03 -0.130080E-02 0.405391E-02
|
||
|
|
||
|
|
||
|
|
||
|
Partial temperatures (for each ionic specie)
|
||
|
Species Temp (K) Mean Square Displacement (a.u.)
|
||
|
1 97.81 0.0278
|
||
|
|
||
|
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
||
|
600 0.00011 0.0 97.8 -31.15700 -31.15700 -31.15328 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
601 0.00011 0.0 98.8 -31.15704 -31.15704 -31.15328 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
602 0.00011 0.0 99.8 -31.15708 -31.15708 -31.15328 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
603 0.00011 0.0 100.9 -31.15712 -31.15712 -31.15329 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
604 0.00011 0.0 101.9 -31.15716 -31.15716 -31.15329 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
605 0.00011 0.0 102.9 -31.15720 -31.15720 -31.15329 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
606 0.00011 0.0 104.0 -31.15724 -31.15724 -31.15329 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
607 0.00012 0.0 105.0 -31.15728 -31.15728 -31.15329 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
608 0.00012 0.0 106.1 -31.15733 -31.15733 -31.15329 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
609 0.00012 0.0 107.2 -31.15737 -31.15737 -31.15329 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
610 0.00012 0.0 108.3 -31.15741 -31.15741 -31.15330 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
611 0.00012 0.0 109.3 -31.15745 -31.15745 -31.15330 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
612 0.00012 0.0 110.5 -31.15750 -31.15750 -31.15330 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
613 0.00013 0.0 111.6 -31.15754 -31.15754 -31.15330 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
614 0.00013 0.0 112.7 -31.15759 -31.15759 -31.15330 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
615 0.00013 0.0 113.8 -31.15763 -31.15763 -31.15330 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
616 0.00013 0.0 115.0 -31.15768 -31.15768 -31.15331 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
617 0.00013 0.0 116.2 -31.15772 -31.15772 -31.15331 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
618 0.00013 0.0 117.3 -31.15777 -31.15777 -31.15331 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
619 0.00013 0.0 118.5 -31.15781 -31.15781 -31.15331 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
620 0.00014 0.0 119.7 -31.15786 -31.15786 -31.15331 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
621 0.00014 0.0 120.9 -31.15791 -31.15791 -31.15331 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
622 0.00014 0.0 122.2 -31.15796 -31.15796 -31.15331 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
623 0.00014 0.0 123.4 -31.15801 -31.15801 -31.15332 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
624 0.00014 0.0 124.7 -31.15806 -31.15806 -31.15332 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
625 0.00014 0.0 126.0 -31.15811 -31.15811 -31.15332 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
626 0.00014 0.0 127.3 -31.15816 -31.15816 -31.15332 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
627 0.00015 0.0 128.6 -31.15821 -31.15821 -31.15332 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
628 0.00015 0.0 129.9 -31.15826 -31.15826 -31.15332 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
629 0.00015 0.0 131.2 -31.15831 -31.15831 -31.15332 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
630 0.00015 0.0 132.6 -31.15836 -31.15836 -31.15332 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
631 0.00015 0.0 134.0 -31.15842 -31.15842 -31.15333 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
632 0.00015 0.0 135.4 -31.15847 -31.15847 -31.15333 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
633 0.00015 0.0 136.8 -31.15852 -31.15852 -31.15333 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
634 0.00015 0.0 138.2 -31.15858 -31.15858 -31.15333 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
635 0.00015 0.0 139.7 -31.15864 -31.15864 -31.15333 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
636 0.00015 0.0 141.1 -31.15869 -31.15869 -31.15333 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
637 0.00015 0.0 142.6 -31.15875 -31.15875 -31.15333 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
638 0.00016 0.0 144.1 -31.15881 -31.15881 -31.15333 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
639 0.00016 0.0 145.6 -31.15886 -31.15886 -31.15333 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
640 0.00016 0.0 147.1 -31.15892 -31.15892 -31.15333 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
641 0.00016 0.0 148.7 -31.15898 -31.15898 -31.15333 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
642 0.00016 0.0 150.3 -31.15904 -31.15904 -31.15333 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
643 0.00016 0.0 151.9 -31.15910 -31.15910 -31.15333 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
644 0.00016 0.0 153.5 -31.15917 -31.15917 -31.15333 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
645 0.00016 0.0 155.1 -31.15923 -31.15923 -31.15333 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
646 0.00016 0.0 156.7 -31.15929 -31.15929 -31.15333 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
647 0.00016 0.0 158.4 -31.15935 -31.15935 -31.15333 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
648 0.00016 0.0 160.1 -31.15942 -31.15942 -31.15333 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
649 0.00016 0.0 161.8 -31.15948 -31.15948 -31.15334 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
650 0.00016 0.0 163.5 -31.15955 -31.15955 -31.15334 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
651 0.00016 0.0 165.2 -31.15961 -31.15961 -31.15334 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
652 0.00016 0.0 166.9 -31.15968 -31.15968 -31.15334 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
653 0.00016 0.0 168.7 -31.15975 -31.15975 -31.15334 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
654 0.00016 0.0 170.5 -31.15982 -31.15982 -31.15334 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
655 0.00016 0.0 172.3 -31.15989 -31.15989 -31.15334 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
656 0.00017 0.0 174.1 -31.15996 -31.15996 -31.15334 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
657 0.00017 0.0 175.9 -31.16003 -31.16003 -31.15334 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
658 0.00017 0.0 177.8 -31.16010 -31.16010 -31.15334 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
659 0.00017 0.0 179.6 -31.16017 -31.16017 -31.15334 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
660 0.00017 0.0 181.5 -31.16024 -31.16024 -31.15334 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
661 0.00017 0.0 183.4 -31.16032 -31.16032 -31.15335 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
662 0.00017 0.0 185.3 -31.16039 -31.16039 -31.15335 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
663 0.00017 0.0 187.2 -31.16046 -31.16046 -31.15335 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
664 0.00018 0.0 189.1 -31.16054 -31.16054 -31.15335 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
665 0.00018 0.0 191.1 -31.16062 -31.16062 -31.15335 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
666 0.00018 0.0 193.1 -31.16069 -31.16069 -31.15335 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
667 0.00018 0.0 195.1 -31.16077 -31.16077 -31.15336 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
668 0.00018 0.0 197.1 -31.16085 -31.16085 -31.15336 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
669 0.00019 0.0 199.1 -31.16093 -31.16093 -31.15336 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
670 0.00019 0.0 201.1 -31.16101 -31.16101 -31.15336 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
671 0.00019 0.0 203.2 -31.16109 -31.16109 -31.15337 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
672 0.00019 0.0 205.3 -31.16117 -31.16117 -31.15337 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
673 0.00019 0.0 207.3 -31.16125 -31.16125 -31.15337 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
674 0.00020 0.0 209.5 -31.16133 -31.16133 -31.15337 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
675 0.00020 0.0 211.6 -31.16142 -31.16142 -31.15337 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
676 0.00020 0.0 213.7 -31.16150 -31.16150 -31.15338 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
677 0.00020 0.0 215.9 -31.16158 -31.16158 -31.15338 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
678 0.00021 0.0 218.1 -31.16167 -31.16167 -31.15338 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
679 0.00021 0.0 220.3 -31.16176 -31.16176 -31.15338 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
680 0.00021 0.0 222.5 -31.16184 -31.16184 -31.15339 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
681 0.00021 0.0 224.8 -31.16193 -31.16193 -31.15339 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
682 0.00022 0.0 227.0 -31.16202 -31.16202 -31.15339 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
683 0.00022 0.0 229.3 -31.16211 -31.16211 -31.15339 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
684 0.00022 0.0 231.6 -31.16220 -31.16220 -31.15340 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
685 0.00022 0.0 233.9 -31.16229 -31.16229 -31.15340 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
686 0.00023 0.0 236.3 -31.16238 -31.16238 -31.15340 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
687 0.00023 0.0 238.6 -31.16247 -31.16247 -31.15340 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
688 0.00023 0.0 241.0 -31.16257 -31.16257 -31.15341 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
689 0.00023 0.0 243.5 -31.16266 -31.16266 -31.15341 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
690 0.00024 0.0 245.9 -31.16276 -31.16276 -31.15341 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
691 0.00024 0.0 248.4 -31.16285 -31.16285 -31.15341 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
692 0.00024 0.0 250.8 -31.16295 -31.16295 -31.15342 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
693 0.00024 0.0 253.3 -31.16305 -31.16305 -31.15342 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
694 0.00024 0.0 255.9 -31.16314 -31.16314 -31.15342 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
695 0.00025 0.0 258.4 -31.16324 -31.16324 -31.15342 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
696 0.00025 0.0 261.0 -31.16334 -31.16334 -31.15342 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
697 0.00025 0.0 263.6 -31.16344 -31.16344 -31.15343 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
698 0.00025 0.0 266.2 -31.16354 -31.16354 -31.15343 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
699 0.00025 0.0 268.9 -31.16365 -31.16365 -31.15343 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
|
||
|
* Physical Quantities at step: 700
|
||
|
|
||
|
from rhoofr: total integrated electronic density
|
||
|
in g-space = 32.000000 in r-space = 32.000000
|
||
|
|
||
|
|
||
|
total energy = -31.16375 Hartree a.u.
|
||
|
kinetic energy = 12.03400 Hartree a.u.
|
||
|
electrostatic energy = -38.28890 Hartree a.u.
|
||
|
esr = 0.00000 Hartree a.u.
|
||
|
eself = 63.83076 Hartree a.u.
|
||
|
pseudopotential energy = -3.01591 Hartree a.u.
|
||
|
n-l pseudopotential energy = 7.51190 Hartree a.u.
|
||
|
exchange-correlation energy = -9.40484 Hartree a.u.
|
||
|
average potential = 0.00000 Hartree a.u.
|
||
|
|
||
|
|
||
|
|
||
|
Eigenvalues (eV), kp = 1 , spin = 1
|
||
|
|
||
|
-7.35 -3.63 -3.56 -3.51 -3.50 -3.46 -3.41 1.08 1.15 1.20
|
||
|
1.22 1.24 1.26 3.69 3.75 3.85
|
||
|
|
||
|
Allocated memory (kb) = 10012
|
||
|
|
||
|
CELL_PARAMETERS
|
||
|
10.60000000 0.00000000 0.00000000
|
||
|
0.00000000 10.60000000 0.00000000
|
||
|
0.00000000 0.00000000 10.60000000
|
||
|
|
||
|
System Density [g/cm^3] : 2.1136
|
||
|
|
||
|
|
||
|
Center of mass square displacement (a.u.): 0.000417
|
||
|
|
||
|
Total stress (GPa)
|
||
|
-3.20823492 -0.24699784 -0.16435375
|
||
|
-0.24699784 -4.92671608 -0.50190329
|
||
|
-0.16433990 -0.50189700 -3.57980866
|
||
|
ATOMIC_POSITIONS
|
||
|
Si -0.125883E+00 0.913662E-01 0.387648E+00
|
||
|
Si 0.912210E-01 0.514683E+01 0.515198E+01
|
||
|
Si 0.525635E+01 -0.503431E-01 0.546547E+01
|
||
|
Si 0.536867E+01 0.556201E+01 -0.370347E+00
|
||
|
Si 0.306103E+01 0.270384E+01 0.257479E+01
|
||
|
Si 0.225990E+01 0.809946E+01 0.792298E+01
|
||
|
Si 0.804126E+01 0.254869E+01 0.790628E+01
|
||
|
Si 0.779022E+01 0.783669E+01 0.282638E+01
|
||
|
|
||
|
ATOMIC_VELOCITIES
|
||
|
Si -0.696768E-04 0.761809E-04 0.247342E-03
|
||
|
Si -0.191469E-04 -0.130254E-03 -0.622621E-04
|
||
|
Si -0.646756E-06 -0.106824E-03 0.869069E-04
|
||
|
Si 0.399986E-04 0.146668E-03 -0.238974E-03
|
||
|
Si 0.289404E-03 0.398737E-04 -0.609043E-04
|
||
|
Si -0.242370E-03 0.139702E-03 -0.861764E-04
|
||
|
Si 0.680339E-04 -0.843181E-04 -0.268007E-05
|
||
|
Si -0.655954E-04 -0.810291E-04 0.116748E-03
|
||
|
|
||
|
Forces acting on atoms (au):
|
||
|
Si -0.212642E-02 0.355134E-02 0.557628E-02
|
||
|
Si -0.592087E-02 -0.582407E-02 0.173028E-02
|
||
|
Si 0.446185E-02 -0.446215E-02 0.132276E-02
|
||
|
Si 0.281738E-02 0.313571E-02 -0.610588E-02
|
||
|
Si 0.545650E-02 0.355086E-02 -0.179074E-02
|
||
|
Si -0.785886E-02 0.546613E-02 -0.354498E-02
|
||
|
Si 0.131344E-02 -0.259185E-02 0.426973E-02
|
||
|
Si 0.186905E-02 -0.287490E-02 -0.144624E-02
|
||
|
|
||
|
|
||
|
|
||
|
Partial temperatures (for each ionic specie)
|
||
|
Species Temp (K) Mean Square Displacement (a.u.)
|
||
|
1 271.56 0.1137
|
||
|
|
||
|
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
||
|
700 0.00026 0.0 271.6 -31.16375 -31.16375 -31.15343 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
701 0.00026 0.0 274.3 -31.16385 -31.16385 -31.15343 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
702 0.00026 0.0 277.0 -31.16396 -31.16396 -31.15343 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
703 0.00026 0.0 279.7 -31.16407 -31.16407 -31.15344 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
704 0.00026 0.0 282.5 -31.16417 -31.16417 -31.15344 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
705 0.00026 0.0 285.3 -31.16428 -31.16428 -31.15344 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
706 0.00027 0.0 288.1 -31.16439 -31.16439 -31.15344 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
707 0.00027 0.0 291.0 -31.16450 -31.16450 -31.15344 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
708 0.00027 0.0 293.8 -31.16461 -31.16461 -31.15344 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
709 0.00027 0.0 296.7 -31.16472 -31.16472 -31.15345 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
710 0.00027 0.0 299.7 -31.16484 -31.16484 -31.15345 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
711 0.00027 0.0 302.6 -31.16495 -31.16495 -31.15345 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
712 0.00028 0.0 305.6 -31.16507 -31.16507 -31.15345 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
713 0.00028 0.0 308.6 -31.16518 -31.16518 -31.15345 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
714 0.00028 0.0 311.6 -31.16530 -31.16530 -31.15346 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
715 0.00028 0.0 314.7 -31.16542 -31.16542 -31.15346 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
716 0.00028 0.0 317.8 -31.16554 -31.16554 -31.15346 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
717 0.00029 0.0 320.9 -31.16566 -31.16566 -31.15346 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
718 0.00029 0.0 324.0 -31.16578 -31.16578 -31.15346 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
719 0.00029 0.0 327.2 -31.16590 -31.16590 -31.15347 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
720 0.00029 0.0 330.4 -31.16602 -31.16602 -31.15347 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
721 0.00030 0.0 333.6 -31.16615 -31.16615 -31.15347 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
722 0.00030 0.0 336.9 -31.16628 -31.16628 -31.15347 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
723 0.00030 0.0 340.1 -31.16640 -31.16640 -31.15348 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
724 0.00030 0.0 343.5 -31.16653 -31.16653 -31.15348 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
725 0.00031 0.0 346.8 -31.16666 -31.16666 -31.15348 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
726 0.00031 0.0 350.2 -31.16679 -31.16679 -31.15348 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
727 0.00031 0.0 353.6 -31.16692 -31.16692 -31.15349 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
728 0.00031 0.0 357.0 -31.16706 -31.16706 -31.15349 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
729 0.00032 0.0 360.5 -31.16719 -31.16719 -31.15349 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
730 0.00032 0.0 364.0 -31.16733 -31.16733 -31.15350 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
731 0.00032 0.0 367.5 -31.16747 -31.16747 -31.15350 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
732 0.00033 0.0 371.1 -31.16761 -31.16761 -31.15350 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
733 0.00033 0.0 374.7 -31.16775 -31.16775 -31.15351 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
734 0.00033 0.0 378.4 -31.16789 -31.16789 -31.15351 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
735 0.00034 0.0 382.1 -31.16803 -31.16803 -31.15351 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
736 0.00034 0.0 385.8 -31.16818 -31.16818 -31.15351 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
737 0.00034 0.0 389.6 -31.16832 -31.16832 -31.15352 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
738 0.00035 0.0 393.4 -31.16847 -31.16847 -31.15352 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
739 0.00035 0.0 397.2 -31.16862 -31.16862 -31.15352 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
740 0.00035 0.0 401.1 -31.16877 -31.16877 -31.15353 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
741 0.00035 0.0 405.1 -31.16892 -31.16892 -31.15353 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
742 0.00036 0.0 409.0 -31.16908 -31.16908 -31.15353 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
743 0.00036 0.0 413.0 -31.16923 -31.16923 -31.15354 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
744 0.00036 0.0 417.1 -31.16939 -31.16939 -31.15354 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
745 0.00037 0.0 421.2 -31.16955 -31.16955 -31.15354 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
746 0.00037 0.0 425.3 -31.16971 -31.16971 -31.15355 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
747 0.00037 0.0 429.5 -31.16987 -31.16987 -31.15355 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
748 0.00038 0.0 433.8 -31.17004 -31.17004 -31.15355 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
749 0.00038 0.0 438.1 -31.17020 -31.17020 -31.15355 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
750 0.00038 0.0 442.4 -31.17037 -31.17037 -31.15356 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
751 0.00038 0.0 446.8 -31.17054 -31.17054 -31.15356 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
752 0.00039 0.0 451.3 -31.17071 -31.17071 -31.15356 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
753 0.00039 0.0 455.7 -31.17088 -31.17088 -31.15356 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
754 0.00039 0.0 460.3 -31.17106 -31.17106 -31.15357 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
755 0.00039 0.0 464.9 -31.17124 -31.17124 -31.15357 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
756 0.00040 0.0 469.5 -31.17141 -31.17141 -31.15357 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
757 0.00040 0.0 474.2 -31.17159 -31.17159 -31.15358 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
758 0.00040 0.0 478.9 -31.17178 -31.17178 -31.15358 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
759 0.00040 0.0 483.7 -31.17196 -31.17196 -31.15358 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
760 0.00041 0.0 488.6 -31.17215 -31.17215 -31.15358 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
761 0.00041 0.0 493.5 -31.17234 -31.17234 -31.15359 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
762 0.00041 0.0 498.4 -31.17253 -31.17253 -31.15359 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
763 0.00042 0.0 503.4 -31.17272 -31.17272 -31.15359 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
764 0.00042 0.0 508.5 -31.17292 -31.17292 -31.15359 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
765 0.00042 0.0 513.6 -31.17312 -31.17312 -31.15360 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
766 0.00042 0.0 518.8 -31.17332 -31.17332 -31.15360 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
767 0.00043 0.0 524.0 -31.17352 -31.17352 -31.15360 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
768 0.00043 0.0 529.3 -31.17372 -31.17372 -31.15361 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
769 0.00043 0.0 534.7 -31.17393 -31.17393 -31.15361 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
770 0.00044 0.0 540.1 -31.17414 -31.17414 -31.15361 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
771 0.00044 0.0 545.6 -31.17435 -31.17435 -31.15362 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
772 0.00045 0.0 551.1 -31.17456 -31.17456 -31.15362 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
773 0.00045 0.0 556.7 -31.17478 -31.17478 -31.15362 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
774 0.00045 0.0 562.4 -31.17500 -31.17500 -31.15363 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
775 0.00046 0.0 568.1 -31.17522 -31.17522 -31.15363 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
776 0.00046 0.0 573.9 -31.17544 -31.17544 -31.15364 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
777 0.00046 0.0 579.7 -31.17567 -31.17567 -31.15364 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
778 0.00047 0.0 585.7 -31.17590 -31.17590 -31.15364 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
779 0.00047 0.0 591.7 -31.17613 -31.17613 -31.15365 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
780 0.00048 0.0 597.7 -31.17637 -31.17637 -31.15365 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
781 0.00048 0.0 603.9 -31.17660 -31.17660 -31.15366 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
782 0.00048 0.0 610.1 -31.17684 -31.17684 -31.15366 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
783 0.00049 0.0 616.4 -31.17709 -31.17709 -31.15366 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
784 0.00049 0.0 622.7 -31.17733 -31.17733 -31.15367 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
785 0.00050 0.0 629.2 -31.17758 -31.17758 -31.15367 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
786 0.00050 0.0 635.7 -31.17783 -31.17783 -31.15368 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
787 0.00051 0.0 642.3 -31.17809 -31.17809 -31.15368 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
788 0.00051 0.0 648.9 -31.17835 -31.17835 -31.15369 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
789 0.00051 0.0 655.7 -31.17861 -31.17861 -31.15369 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
790 0.00052 0.0 662.5 -31.17887 -31.17887 -31.15369 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
791 0.00052 0.0 669.5 -31.17914 -31.17914 -31.15370 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
792 0.00053 0.0 676.5 -31.17941 -31.17941 -31.15370 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
793 0.00053 0.0 683.6 -31.17968 -31.17968 -31.15371 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
794 0.00054 0.0 690.8 -31.17996 -31.17996 -31.15371 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
795 0.00054 0.0 698.0 -31.18024 -31.18024 -31.15372 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
796 0.00054 0.0 705.4 -31.18053 -31.18053 -31.15372 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
797 0.00055 0.0 712.8 -31.18081 -31.18081 -31.15372 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
798 0.00055 0.0 720.4 -31.18110 -31.18110 -31.15373 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
799 0.00056 0.0 728.0 -31.18140 -31.18140 -31.15373 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
|
||
|
* Physical Quantities at step: 800
|
||
|
|
||
|
from rhoofr: total integrated electronic density
|
||
|
in g-space = 32.000000 in r-space = 32.000000
|
||
|
|
||
|
|
||
|
total energy = -31.18170 Hartree a.u.
|
||
|
kinetic energy = 11.66424 Hartree a.u.
|
||
|
electrostatic energy = -38.06192 Hartree a.u.
|
||
|
esr = 0.00000 Hartree a.u.
|
||
|
eself = 63.83076 Hartree a.u.
|
||
|
pseudopotential energy = -2.99509 Hartree a.u.
|
||
|
n-l pseudopotential energy = 7.50541 Hartree a.u.
|
||
|
exchange-correlation energy = -9.29434 Hartree a.u.
|
||
|
average potential = 0.00000 Hartree a.u.
|
||
|
|
||
|
|
||
|
|
||
|
Eigenvalues (eV), kp = 1 , spin = 1
|
||
|
|
||
|
-7.43 -3.80 -3.76 -3.54 -3.48 -3.43 -3.40 0.92 1.09 1.14
|
||
|
1.24 1.28 1.39 3.31 3.43 3.68
|
||
|
|
||
|
Allocated memory (kb) = 10012
|
||
|
|
||
|
CELL_PARAMETERS
|
||
|
10.60000000 0.00000000 0.00000000
|
||
|
0.00000000 10.60000000 0.00000000
|
||
|
0.00000000 0.00000000 10.60000000
|
||
|
|
||
|
System Density [g/cm^3] : 2.1136
|
||
|
|
||
|
|
||
|
Center of mass square displacement (a.u.): 0.000417
|
||
|
|
||
|
Total stress (GPa)
|
||
|
-6.56940264 -0.14991333 -0.09094560
|
||
|
-0.14991333 -9.26844228 -1.60641880
|
||
|
-0.09095167 -1.60641119 -7.72871079
|
||
|
ATOMIC_POSITIONS
|
||
|
Si -0.216079E+00 0.206084E+00 0.685049E+00
|
||
|
Si 0.198221E-01 0.495573E+01 0.511001E+01
|
||
|
Si 0.531529E+01 -0.201418E+00 0.555826E+01
|
||
|
Si 0.545532E+01 0.576250E+01 -0.680694E+00
|
||
|
Si 0.340294E+01 0.278003E+01 0.253813E+01
|
||
|
Si 0.192314E+01 0.829245E+01 0.779569E+01
|
||
|
Si 0.809540E+01 0.242176E+01 0.794575E+01
|
||
|
Si 0.774694E+01 0.772139E+01 0.291299E+01
|
||
|
|
||
|
ATOMIC_VELOCITIES
|
||
|
Si -0.116627E-03 0.156328E-03 0.342742E-03
|
||
|
Si -0.112393E-03 -0.255219E-03 -0.208354E-04
|
||
|
Si 0.121346E-03 -0.204135E-03 0.939426E-04
|
||
|
Si 0.158691E-03 0.276017E-03 -0.396937E-03
|
||
|
Si 0.395265E-03 0.114416E-03 0.360327E-04
|
||
|
Si -0.448867E-03 0.251481E-03 -0.180692E-03
|
||
|
Si 0.188169E-04 -0.184866E-03 0.727734E-04
|
||
|
Si -0.162322E-04 -0.154023E-03 0.529739E-04
|
||
|
|
||
|
Forces acting on atoms (au):
|
||
|
Si -0.412857E-02 0.436436E-02 0.422580E-02
|
||
|
Si -0.250495E-02 -0.666731E-02 0.199222E-02
|
||
|
Si 0.532645E-02 -0.714121E-02 0.250185E-04
|
||
|
Si 0.108349E-01 0.979321E-02 -0.109872E-01
|
||
|
Si 0.547981E-02 0.413303E-02 0.130949E-01
|
||
|
Si -0.133530E-01 0.709284E-02 -0.754767E-02
|
||
|
Si -0.489530E-02 -0.717443E-02 0.169608E-02
|
||
|
Si 0.322620E-02 -0.455319E-02 -0.254566E-02
|
||
|
|
||
|
|
||
|
|
||
|
Partial temperatures (for each ionic specie)
|
||
|
Species Temp (K) Mean Square Displacement (a.u.)
|
||
|
1 735.76 0.3776
|
||
|
|
||
|
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
||
|
800 0.00056 0.0 735.8 -31.18170 -31.18170 -31.15374 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
801 0.00057 0.0 743.6 -31.18200 -31.18200 -31.15374 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
802 0.00057 0.0 751.5 -31.18231 -31.18231 -31.15375 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
803 0.00058 0.0 759.6 -31.18262 -31.18262 -31.15375 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
804 0.00058 0.0 767.7 -31.18293 -31.18293 -31.15376 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
805 0.00059 0.0 775.9 -31.18325 -31.18325 -31.15376 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
806 0.00059 0.0 784.3 -31.18357 -31.18357 -31.15377 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
807 0.00060 0.0 792.7 -31.18390 -31.18390 -31.15377 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
808 0.00060 0.0 801.3 -31.18423 -31.18423 -31.15378 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
809 0.00061 0.0 810.0 -31.18456 -31.18456 -31.15378 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
810 0.00061 0.0 818.7 -31.18490 -31.18490 -31.15379 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
811 0.00062 0.0 827.6 -31.18525 -31.18525 -31.15379 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
812 0.00062 0.0 836.6 -31.18559 -31.18559 -31.15380 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
813 0.00063 0.0 845.8 -31.18595 -31.18595 -31.15381 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
814 0.00064 0.0 855.0 -31.18630 -31.18630 -31.15381 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
815 0.00064 0.0 864.4 -31.18667 -31.18667 -31.15382 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
816 0.00065 0.0 873.9 -31.18703 -31.18703 -31.15382 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
817 0.00066 0.0 883.5 -31.18740 -31.18740 -31.15383 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
818 0.00066 0.0 893.2 -31.18778 -31.18778 -31.15384 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
819 0.00067 0.0 903.1 -31.18816 -31.18816 -31.15384 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
820 0.00068 0.0 913.1 -31.18855 -31.18855 -31.15385 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
821 0.00068 0.0 923.3 -31.18894 -31.18894 -31.15386 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
822 0.00069 0.0 933.5 -31.18934 -31.18934 -31.15387 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
823 0.00070 0.0 944.0 -31.18975 -31.18975 -31.15387 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
824 0.00070 0.0 954.5 -31.19015 -31.19015 -31.15388 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
825 0.00071 0.0 965.3 -31.19057 -31.19057 -31.15389 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
826 0.00072 0.0 976.1 -31.19099 -31.19099 -31.15390 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
827 0.00073 0.0 987.1 -31.19142 -31.19142 -31.15390 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
828 0.00074 0.0 998.3 -31.19185 -31.19185 -31.15391 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
829 0.00074 0.0 1009.6 -31.19229 -31.19229 -31.15392 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
830 0.00075 0.0 1021.1 -31.19273 -31.19273 -31.15393 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
831 0.00076 0.0 1032.8 -31.19318 -31.19318 -31.15394 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
832 0.00077 0.0 1044.6 -31.19364 -31.19364 -31.15395 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
833 0.00078 0.0 1056.6 -31.19411 -31.19411 -31.15396 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
834 0.00079 0.0 1068.8 -31.19458 -31.19458 -31.15396 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
835 0.00080 0.0 1081.1 -31.19506 -31.19506 -31.15397 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
836 0.00081 0.0 1093.6 -31.19554 -31.19554 -31.15398 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
837 0.00082 0.0 1106.4 -31.19604 -31.19604 -31.15399 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
838 0.00083 0.0 1119.3 -31.19654 -31.19654 -31.15400 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
839 0.00084 0.0 1132.4 -31.19704 -31.19704 -31.15401 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
840 0.00085 0.0 1145.6 -31.19756 -31.19756 -31.15402 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
841 0.00086 0.0 1159.1 -31.19808 -31.19808 -31.15403 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
842 0.00087 0.0 1172.8 -31.19861 -31.19861 -31.15404 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
843 0.00088 0.0 1186.7 -31.19915 -31.19915 -31.15405 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
844 0.00089 0.0 1200.8 -31.19970 -31.19970 -31.15406 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
845 0.00090 0.0 1215.1 -31.20025 -31.20025 -31.15408 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
846 0.00091 0.0 1229.6 -31.20081 -31.20081 -31.15409 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
847 0.00092 0.0 1244.4 -31.20139 -31.20139 -31.15410 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
848 0.00093 0.0 1259.3 -31.20197 -31.20197 -31.15411 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
849 0.00095 0.0 1274.5 -31.20256 -31.20256 -31.15412 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
850 0.00096 0.0 1290.0 -31.20316 -31.20316 -31.15413 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
851 0.00097 0.0 1305.6 -31.20376 -31.20376 -31.15415 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
852 0.00098 0.0 1321.6 -31.20438 -31.20438 -31.15416 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
853 0.00100 0.0 1337.7 -31.20501 -31.20501 -31.15417 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
854 0.00101 0.0 1354.1 -31.20565 -31.20565 -31.15419 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
855 0.00103 0.0 1370.7 -31.20629 -31.20629 -31.15420 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
856 0.00104 0.0 1387.7 -31.20695 -31.20695 -31.15422 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
857 0.00106 0.0 1404.8 -31.20762 -31.20762 -31.15423 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
858 0.00107 0.0 1422.2 -31.20829 -31.20829 -31.15425 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
859 0.00109 0.0 1440.0 -31.20898 -31.20898 -31.15426 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
860 0.00110 0.0 1457.9 -31.20968 -31.20968 -31.15428 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
861 0.00112 0.0 1476.2 -31.21039 -31.21039 -31.15429 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
862 0.00114 0.0 1494.7 -31.21111 -31.21111 -31.15431 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
863 0.00115 0.0 1513.6 -31.21185 -31.21185 -31.15433 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
864 0.00117 0.0 1532.7 -31.21259 -31.21259 -31.15435 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
865 0.00119 0.0 1552.1 -31.21335 -31.21335 -31.15436 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
866 0.00121 0.0 1571.8 -31.21411 -31.21411 -31.15438 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
867 0.00122 0.0 1591.9 -31.21489 -31.21489 -31.15440 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
868 0.00124 0.0 1612.2 -31.21568 -31.21568 -31.15442 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
869 0.00126 0.0 1632.9 -31.21649 -31.21649 -31.15444 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
870 0.00128 0.0 1653.9 -31.21731 -31.21731 -31.15446 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
871 0.00130 0.0 1675.2 -31.21813 -31.21813 -31.15448 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
872 0.00132 0.0 1696.8 -31.21898 -31.21898 -31.15449 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
873 0.00134 0.0 1718.8 -31.21983 -31.21983 -31.15451 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
874 0.00136 0.0 1741.1 -31.22070 -31.22070 -31.15453 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
875 0.00138 0.0 1763.8 -31.22158 -31.22158 -31.15456 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
876 0.00140 0.0 1786.8 -31.22248 -31.22248 -31.15458 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
877 0.00142 0.0 1810.1 -31.22338 -31.22338 -31.15460 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
878 0.00144 0.0 1833.8 -31.22431 -31.22431 -31.15462 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
879 0.00146 0.0 1857.9 -31.22524 -31.22524 -31.15464 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
880 0.00148 0.0 1882.3 -31.22619 -31.22619 -31.15466 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
881 0.00151 0.0 1907.1 -31.22716 -31.22716 -31.15468 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
882 0.00153 0.0 1932.3 -31.22813 -31.22813 -31.15470 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
883 0.00155 0.0 1957.8 -31.22913 -31.22913 -31.15472 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
884 0.00157 0.0 1983.8 -31.23013 -31.23013 -31.15475 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
885 0.00159 0.0 2010.1 -31.23115 -31.23115 -31.15477 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
886 0.00161 0.0 2036.7 -31.23219 -31.23219 -31.15479 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
887 0.00163 0.0 2063.8 -31.23324 -31.23324 -31.15481 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
888 0.00166 0.0 2091.3 -31.23430 -31.23430 -31.15483 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
889 0.00168 0.0 2119.1 -31.23538 -31.23538 -31.15485 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
890 0.00170 0.0 2147.3 -31.23648 -31.23648 -31.15488 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
891 0.00172 0.0 2175.9 -31.23759 -31.23759 -31.15490 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
892 0.00174 0.0 2204.9 -31.23871 -31.23871 -31.15492 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
893 0.00176 0.0 2234.3 -31.23985 -31.23985 -31.15494 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
894 0.00179 0.0 2264.1 -31.24100 -31.24100 -31.15496 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
895 0.00181 0.0 2294.3 -31.24217 -31.24217 -31.15498 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
896 0.00183 0.0 2324.9 -31.24336 -31.24336 -31.15500 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
897 0.00185 0.0 2355.9 -31.24455 -31.24455 -31.15503 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
898 0.00187 0.0 2387.3 -31.24577 -31.24577 -31.15505 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
899 0.00189 0.0 2419.1 -31.24700 -31.24700 -31.15507 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
|
||
|
* Physical Quantities at step: 900
|
||
|
|
||
|
from rhoofr: total integrated electronic density
|
||
|
in g-space = 32.000000 in r-space = 32.000000
|
||
|
|
||
|
|
||
|
total energy = -31.24824 Hartree a.u.
|
||
|
kinetic energy = 11.18192 Hartree a.u.
|
||
|
electrostatic energy = -37.91002 Hartree a.u.
|
||
|
esr = 0.00000 Hartree a.u.
|
||
|
eself = 63.83076 Hartree a.u.
|
||
|
pseudopotential energy = -3.03092 Hartree a.u.
|
||
|
n-l pseudopotential energy = 7.69305 Hartree a.u.
|
||
|
exchange-correlation energy = -9.18228 Hartree a.u.
|
||
|
average potential = 0.00000 Hartree a.u.
|
||
|
|
||
|
|
||
|
|
||
|
Eigenvalues (eV), kp = 1 , spin = 1
|
||
|
|
||
|
-7.51 -3.92 -3.88 -3.44 -3.34 -3.23 -2.99 0.72 0.88 1.16
|
||
|
1.33 1.52 1.82 2.74 2.86 3.25
|
||
|
|
||
|
Allocated memory (kb) = 10012
|
||
|
|
||
|
CELL_PARAMETERS
|
||
|
10.60000000 0.00000000 0.00000000
|
||
|
0.00000000 10.60000000 0.00000000
|
||
|
0.00000000 0.00000000 10.60000000
|
||
|
|
||
|
System Density [g/cm^3] : 2.1136
|
||
|
|
||
|
|
||
|
Center of mass square displacement (a.u.): 0.000417
|
||
|
|
||
|
Total stress (GPa)
|
||
|
-9.46369745 -0.21901684 0.74993327
|
||
|
-0.21901684 -10.35047477 -1.20235088
|
||
|
0.74992554 -1.20234397 -8.67651474
|
||
|
ATOMIC_POSITIONS
|
||
|
Si -0.408729E+00 0.393286E+00 0.107760E+01
|
||
|
Si -0.894866E-01 0.464500E+01 0.510152E+01
|
||
|
Si 0.547048E+01 -0.500811E+00 0.566198E+01
|
||
|
Si 0.577641E+01 0.614852E+01 -0.122546E+01
|
||
|
Si 0.384140E+01 0.294384E+01 0.277733E+01
|
||
|
Si 0.131540E+01 0.863600E+01 0.749662E+01
|
||
|
Si 0.807687E+01 0.216665E+01 0.801243E+01
|
||
|
Si 0.776043E+01 0.750605E+01 0.296315E+01
|
||
|
|
||
|
ATOMIC_VELOCITIES
|
||
|
Si -0.328017E-03 0.198303E-03 0.463808E-03
|
||
|
Si -0.784143E-04 -0.360019E-03 -0.147622E-04
|
||
|
Si 0.178663E-03 -0.415016E-03 0.124429E-03
|
||
|
Si 0.555989E-03 0.499001E-03 -0.735631E-03
|
||
|
Si 0.470035E-03 0.229102E-03 0.528430E-03
|
||
|
Si -0.804893E-03 0.457709E-03 -0.467773E-03
|
||
|
Si -0.362785E-04 -0.311114E-03 0.422192E-04
|
||
|
Si 0.429146E-04 -0.297966E-03 0.592788E-04
|
||
|
|
||
|
Forces acting on atoms (au):
|
||
|
Si -0.231179E-01 -0.117505E-02 0.110350E-01
|
||
|
Si 0.507603E-02 -0.608124E-02 -0.477384E-02
|
||
|
Si 0.193346E-02 -0.117334E-01 0.305941E-02
|
||
|
Si 0.329808E-01 0.994800E-02 -0.220444E-01
|
||
|
Si 0.365756E-02 0.847814E-02 0.380769E-01
|
||
|
Si -0.248150E-01 0.130030E-01 -0.218538E-01
|
||
|
Si 0.648745E-03 -0.194983E-02 -0.338384E-02
|
||
|
Si 0.360720E-02 -0.105406E-01 -0.177103E-03
|
||
|
|
||
|
|
||
|
|
||
|
Partial temperatures (for each ionic specie)
|
||
|
Species Temp (K) Mean Square Displacement (a.u.)
|
||
|
1 2451.32 1.1725
|
||
|
|
||
|
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
||
|
900 0.00191 0.0 2451.3 -31.24824 -31.24824 -31.15508 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
901 0.00193 0.0 2483.9 -31.24950 -31.24950 -31.15510 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
902 0.00195 0.0 2516.9 -31.25077 -31.25077 -31.15512 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
903 0.00196 0.0 2550.3 -31.25206 -31.25206 -31.15514 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
904 0.00198 0.0 2584.1 -31.25336 -31.25336 -31.15516 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
905 0.00200 0.0 2618.3 -31.25468 -31.25468 -31.15518 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
906 0.00202 0.0 2652.9 -31.25601 -31.25601 -31.15520 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
907 0.00204 0.0 2687.9 -31.25736 -31.25736 -31.15521 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
908 0.00205 0.0 2723.3 -31.25872 -31.25872 -31.15523 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
909 0.00207 0.0 2759.1 -31.26010 -31.26010 -31.15525 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
910 0.00209 0.0 2795.3 -31.26149 -31.26149 -31.15526 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
911 0.00210 0.0 2831.9 -31.26290 -31.26290 -31.15528 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
912 0.00212 0.0 2868.9 -31.26432 -31.26432 -31.15530 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
913 0.00214 0.0 2906.3 -31.26576 -31.26576 -31.15532 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
914 0.00216 0.0 2944.2 -31.26722 -31.26722 -31.15533 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
915 0.00217 0.0 2982.4 -31.26869 -31.26869 -31.15535 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
916 0.00219 0.0 3021.0 -31.27017 -31.27017 -31.15537 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
917 0.00221 0.0 3060.1 -31.27168 -31.27168 -31.15539 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
918 0.00223 0.0 3099.5 -31.27320 -31.27320 -31.15541 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
919 0.00226 0.0 3139.4 -31.27474 -31.27474 -31.15543 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
920 0.00228 0.0 3179.7 -31.27629 -31.27629 -31.15546 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
921 0.00231 0.0 3220.5 -31.27787 -31.27787 -31.15548 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
922 0.00233 0.0 3261.6 -31.27946 -31.27946 -31.15551 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
923 0.00236 0.0 3303.2 -31.28107 -31.28107 -31.15554 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
924 0.00240 0.0 3345.3 -31.28270 -31.28270 -31.15557 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
925 0.00243 0.0 3387.8 -31.28435 -31.28435 -31.15561 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
926 0.00247 0.0 3430.7 -31.28602 -31.28602 -31.15565 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
927 0.00251 0.0 3474.2 -31.28772 -31.28772 -31.15569 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
928 0.00256 0.0 3518.1 -31.28943 -31.28943 -31.15574 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
929 0.00261 0.0 3562.5 -31.29117 -31.29117 -31.15579 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
930 0.00267 0.0 3607.4 -31.29293 -31.29293 -31.15584 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
931 0.00272 0.0 3652.9 -31.29472 -31.29472 -31.15590 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
932 0.00279 0.0 3698.9 -31.29653 -31.29653 -31.15597 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
933 0.00286 0.0 3745.5 -31.29837 -31.29837 -31.15603 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
934 0.00293 0.0 3792.6 -31.30023 -31.30023 -31.15611 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
935 0.00301 0.0 3840.3 -31.30212 -31.30212 -31.15619 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
936 0.00309 0.0 3888.6 -31.30405 -31.30405 -31.15627 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
937 0.00318 0.0 3937.6 -31.30599 -31.30599 -31.15636 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
938 0.00327 0.0 3987.3 -31.30797 -31.30797 -31.15645 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
939 0.00337 0.0 4037.6 -31.30998 -31.30998 -31.15655 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
940 0.00347 0.0 4088.7 -31.31202 -31.31202 -31.15665 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
941 0.00357 0.0 4140.5 -31.31409 -31.31409 -31.15675 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
942 0.00368 0.0 4193.0 -31.31619 -31.31619 -31.15685 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
943 0.00378 0.0 4246.3 -31.31833 -31.31833 -31.15696 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
944 0.00389 0.0 4300.4 -31.32049 -31.32049 -31.15707 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
945 0.00400 0.0 4355.4 -31.32269 -31.32269 -31.15717 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
946 0.00410 0.0 4411.1 -31.32491 -31.32491 -31.15728 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
947 0.00421 0.0 4467.7 -31.32716 -31.32716 -31.15739 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
948 0.00431 0.0 4525.1 -31.32945 -31.32945 -31.15749 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
949 0.00441 0.0 4583.4 -31.33176 -31.33176 -31.15758 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
950 0.00450 0.0 4642.6 -31.33410 -31.33410 -31.15767 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
951 0.00458 0.0 4702.6 -31.33646 -31.33646 -31.15775 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
952 0.00465 0.0 4763.5 -31.33885 -31.33885 -31.15783 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
953 0.00471 0.0 4825.3 -31.34126 -31.34126 -31.15789 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
954 0.00476 0.0 4888.0 -31.34369 -31.34369 -31.15794 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
955 0.00480 0.0 4951.5 -31.34614 -31.34614 -31.15798 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
956 0.00482 0.0 5015.7 -31.34861 -31.34861 -31.15800 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
957 0.00484 0.0 5080.8 -31.35109 -31.35109 -31.15801 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
958 0.00483 0.0 5146.6 -31.35359 -31.35359 -31.15801 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
959 0.00482 0.0 5213.0 -31.35610 -31.35610 -31.15799 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
960 0.00478 0.0 5280.2 -31.35862 -31.35862 -31.15796 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
961 0.00474 0.0 5347.9 -31.36114 -31.36114 -31.15792 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
962 0.00468 0.0 5416.2 -31.36368 -31.36368 -31.15786 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
963 0.00461 0.0 5485.0 -31.36622 -31.36622 -31.15779 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
964 0.00453 0.0 5554.2 -31.36877 -31.36877 -31.15770 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
965 0.00443 0.0 5623.8 -31.37132 -31.37132 -31.15761 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
966 0.00433 0.0 5693.7 -31.37388 -31.37388 -31.15751 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
967 0.00423 0.0 5763.8 -31.37644 -31.37644 -31.15740 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
968 0.00412 0.0 5834.1 -31.37900 -31.37900 -31.15729 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
969 0.00401 0.0 5904.4 -31.38156 -31.38156 -31.15719 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
970 0.00390 0.0 5974.8 -31.38413 -31.38413 -31.15708 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
971 0.00380 0.0 6045.0 -31.38669 -31.38669 -31.15697 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
972 0.00370 0.0 6115.1 -31.38926 -31.38926 -31.15687 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
973 0.00361 0.0 6184.9 -31.39182 -31.39182 -31.15678 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
974 0.00353 0.0 6254.4 -31.39438 -31.39438 -31.15670 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
975 0.00346 0.0 6323.6 -31.39694 -31.39694 -31.15663 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
976 0.00340 0.0 6392.3 -31.39949 -31.39949 -31.15658 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
977 0.00335 0.0 6460.4 -31.40204 -31.40204 -31.15653 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
978 0.00332 0.0 6527.9 -31.40457 -31.40457 -31.15650 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
979 0.00331 0.0 6594.7 -31.40709 -31.40709 -31.15648 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
980 0.00330 0.0 6660.8 -31.40960 -31.40960 -31.15648 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
981 0.00331 0.0 6726.1 -31.41209 -31.41209 -31.15649 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
982 0.00333 0.0 6790.4 -31.41456 -31.41456 -31.15651 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
983 0.00336 0.0 6853.8 -31.41700 -31.41700 -31.15654 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
984 0.00340 0.0 6916.3 -31.41941 -31.41941 -31.15658 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
985 0.00344 0.0 6977.7 -31.42178 -31.42178 -31.15662 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
986 0.00349 0.0 7038.1 -31.42413 -31.42413 -31.15667 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
987 0.00354 0.0 7097.3 -31.42643 -31.42643 -31.15672 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
988 0.00359 0.0 7155.4 -31.42869 -31.42869 -31.15677 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
989 0.00364 0.0 7212.4 -31.43090 -31.43090 -31.15682 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
990 0.00368 0.0 7268.2 -31.43307 -31.43307 -31.15686 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
991 0.00373 0.0 7322.7 -31.43518 -31.43518 -31.15691 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
992 0.00377 0.0 7376.1 -31.43725 -31.43725 -31.15695 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
993 0.00381 0.0 7428.2 -31.43927 -31.43927 -31.15699 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
994 0.00384 0.0 7479.2 -31.44124 -31.44124 -31.15702 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
995 0.00387 0.0 7528.9 -31.44316 -31.44316 -31.15705 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
996 0.00390 0.0 7577.4 -31.44503 -31.44503 -31.15708 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
997 0.00392 0.0 7624.7 -31.44685 -31.44685 -31.15710 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
998 0.00394 0.0 7670.9 -31.44863 -31.44863 -31.15712 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
999 0.00396 0.0 7715.9 -31.45036 -31.45036 -31.15714 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
|
||
|
* Physical Quantities at step: 1000
|
||
|
|
||
|
from rhoofr: total integrated electronic density
|
||
|
in g-space = 32.000000 in r-space = 32.000000
|
||
|
|
||
|
|
||
|
total energy = -31.45204 Hartree a.u.
|
||
|
kinetic energy = 11.21263 Hartree a.u.
|
||
|
electrostatic energy = -38.28525 Hartree a.u.
|
||
|
esr = 0.00000 Hartree a.u.
|
||
|
eself = 63.83076 Hartree a.u.
|
||
|
pseudopotential energy = -3.16477 Hartree a.u.
|
||
|
n-l pseudopotential energy = 8.11721 Hartree a.u.
|
||
|
exchange-correlation energy = -9.33187 Hartree a.u.
|
||
|
average potential = 0.00000 Hartree a.u.
|
||
|
|
||
|
|
||
|
|
||
|
Eigenvalues (eV), kp = 1 , spin = 1
|
||
|
|
||
|
-8.44 -4.63 -4.39 -3.60 -3.43 -2.82 -1.91 -0.31 0.18 0.57
|
||
|
0.77 0.94 1.35 2.22 2.80 3.26
|
||
|
|
||
|
Allocated memory (kb) = 10012
|
||
|
|
||
|
CELL_PARAMETERS
|
||
|
10.60000000 0.00000000 0.00000000
|
||
|
0.00000000 10.60000000 0.00000000
|
||
|
0.00000000 0.00000000 10.60000000
|
||
|
|
||
|
System Density [g/cm^3] : 2.1136
|
||
|
|
||
|
|
||
|
Center of mass square displacement (a.u.): 0.000417
|
||
|
|
||
|
Total stress (GPa)
|
||
|
0.32736789 -0.02243978 0.13346459
|
||
|
-0.02243978 -0.00410728 -2.56196167
|
||
|
0.13345859 -2.56196875 -0.81043700
|
||
|
ATOMIC_POSITIONS
|
||
|
Si -0.105603E+01 0.613055E+00 0.174298E+01
|
||
|
Si -0.147800E+00 0.421574E+01 0.497142E+01
|
||
|
Si 0.561217E+01 -0.952828E+00 0.578113E+01
|
||
|
Si 0.673402E+01 0.663340E+01 -0.212609E+01
|
||
|
Si 0.450848E+01 0.324847E+01 0.371881E+01
|
||
|
Si 0.228008E+00 0.914177E+01 0.679707E+01
|
||
|
Si 0.805242E+01 0.195457E+01 0.805284E+01
|
||
|
Si 0.781149E+01 0.708437E+01 0.292701E+01
|
||
|
|
||
|
ATOMIC_VELOCITIES
|
||
|
Si -0.994167E-03 0.288087E-03 0.930183E-03
|
||
|
Si -0.295364E-04 -0.472625E-03 -0.304244E-03
|
||
|
Si -0.176005E-04 -0.398801E-03 0.778945E-05
|
||
|
Si 0.138359E-02 0.269702E-03 -0.937725E-03
|
||
|
Si 0.101988E-02 0.380596E-03 0.135782E-02
|
||
|
Si -0.133887E-02 0.425437E-03 -0.944520E-03
|
||
|
Si -0.214295E-04 0.290322E-04 0.131328E-03
|
||
|
Si -0.186402E-05 -0.521429E-03 -0.240629E-03
|
||
|
|
||
|
Forces acting on atoms (au):
|
||
|
Si -0.336120E-01 0.628833E-02 0.164004E-01
|
||
|
Si 0.136942E-01 0.144439E-03 -0.217257E-01
|
||
|
Si -0.389181E-01 0.250391E-01 -0.280499E-01
|
||
|
Si 0.354475E-01 -0.469710E-01 0.305045E-01
|
||
|
Si 0.363530E-01 0.334151E-02 0.346713E-01
|
||
|
Si 0.334767E-03 -0.243506E-01 -0.222940E-01
|
||
|
Si -0.296480E-02 0.382291E-01 0.268689E-01
|
||
|
Si -0.108648E-01 -0.151330E-02 -0.347323E-01
|
||
|
|
||
|
|
||
|
|
||
|
Partial temperatures (for each ionic specie)
|
||
|
Species Temp (K) Mean Square Displacement (a.u.)
|
||
|
1 7759.76 3.7928
|
||
|
|
||
|
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
||
|
1000 0.00398 0.0 7759.8 -31.45204 -31.45204 -31.15716 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
|
||
|
writing restart file: /scratch/daily_test/espresso/tmp//si_50.save
|
||
|
restart file written in 0.030 sec.
|
||
|
|
||
|
1001 0.00400 0.0 7802.5 -31.45368 -31.45368 -31.15717 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
1002 0.00401 0.0 7844.0 -31.45527 -31.45527 -31.15719 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
1003 0.00403 0.0 7884.4 -31.45683 -31.45683 -31.15721 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
1004 0.00405 0.0 7923.6 -31.45833 -31.45833 -31.15722 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
1005 0.00406 0.0 7961.7 -31.45980 -31.45980 -31.15724 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
1006 0.00408 0.0 7998.7 -31.46122 -31.46122 -31.15725 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
1007 0.00409 0.0 8034.5 -31.46259 -31.46259 -31.15727 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
1008 0.00411 0.0 8069.2 -31.46393 -31.46393 -31.15728 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
1009 0.00412 0.0 8102.8 -31.46521 -31.46521 -31.15729 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
1010 0.00413 0.0 8135.2 -31.46646 -31.46646 -31.15730 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
1011 0.00414 0.0 8166.4 -31.46765 -31.46765 -31.15731 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
1012 0.00415 0.0 8196.4 -31.46880 -31.46880 -31.15732 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
1013 0.00416 0.0 8225.3 -31.46991 -31.46991 -31.15733 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
1014 0.00417 0.0 8253.0 -31.47097 -31.47097 -31.15734 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
1015 0.00417 0.0 8279.4 -31.47198 -31.47198 -31.15735 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
1016 0.00418 0.0 8304.7 -31.47294 -31.47294 -31.15735 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
1017 0.00418 0.0 8328.7 -31.47386 -31.47386 -31.15735 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
1018 0.00418 0.0 8351.5 -31.47472 -31.47472 -31.15735 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
1019 0.00417 0.0 8373.1 -31.47554 -31.47554 -31.15735 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
1020 0.00416 0.0 8393.4 -31.47630 -31.47630 -31.15734 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1021 0.00415 0.0 8412.6 -31.47702 -31.47702 -31.15732 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1022 0.00413 0.0 8430.6 -31.47768 -31.47768 -31.15730 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1023 0.00411 0.0 8447.3 -31.47829 -31.47829 -31.15728 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1024 0.00408 0.0 8462.9 -31.47886 -31.47886 -31.15725 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1025 0.00405 0.0 8477.3 -31.47938 -31.47938 -31.15723 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1026 0.00403 0.0 8490.6 -31.47986 -31.47986 -31.15720 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1027 0.00400 0.0 8502.8 -31.48030 -31.48030 -31.15718 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1028 0.00399 0.0 8513.9 -31.48070 -31.48070 -31.15716 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1029 0.00397 0.0 8523.9 -31.48107 -31.48107 -31.15714 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1030 0.00397 0.0 8532.9 -31.48140 -31.48140 -31.15714 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1031 0.00397 0.0 8540.8 -31.48171 -31.48171 -31.15714 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1032 0.00398 0.0 8547.7 -31.48199 -31.48199 -31.15716 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1033 0.00400 0.0 8553.7 -31.48223 -31.48223 -31.15717 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1034 0.00403 0.0 8558.7 -31.48244 -31.48244 -31.15720 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1035 0.00405 0.0 8562.8 -31.48262 -31.48262 -31.15722 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1036 0.00407 0.0 8565.9 -31.48276 -31.48276 -31.15724 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1037 0.00409 0.0 8568.2 -31.48287 -31.48287 -31.15726 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1038 0.00410 0.0 8569.6 -31.48293 -31.48293 -31.15727 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1039 0.00410 0.0 8570.2 -31.48296 -31.48296 -31.15727 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1040 0.00410 0.0 8570.0 -31.48294 -31.48294 -31.15727 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1041 0.00408 0.0 8569.0 -31.48289 -31.48289 -31.15725 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1042 0.00406 0.0 8567.3 -31.48281 -31.48281 -31.15724 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1043 0.00405 0.0 8564.9 -31.48270 -31.48270 -31.15722 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1044 0.00403 0.0 8561.8 -31.48256 -31.48256 -31.15720 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1045 0.00401 0.0 8558.0 -31.48240 -31.48240 -31.15718 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1046 0.00400 0.0 8553.7 -31.48222 -31.48222 -31.15717 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1047 0.00399 0.0 8548.7 -31.48203 -31.48203 -31.15716 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1048 0.00399 0.0 8543.2 -31.48181 -31.48181 -31.15716 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1049 0.00398 0.0 8537.2 -31.48158 -31.48158 -31.15715 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1050 0.00397 0.0 8530.7 -31.48132 -31.48132 -31.15714 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1051 0.00396 0.0 8523.8 -31.48105 -31.48105 -31.15713 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1052 0.00394 0.0 8516.4 -31.48075 -31.48075 -31.15711 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1053 0.00391 0.0 8508.7 -31.48042 -31.48042 -31.15708 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1054 0.00388 0.0 8500.5 -31.48008 -31.48008 -31.15705 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1055 0.00384 0.0 8492.1 -31.47972 -31.47972 -31.15701 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1056 0.00381 0.0 8483.3 -31.47935 -31.47935 -31.15697 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1057 0.00377 0.0 8474.3 -31.47898 -31.47898 -31.15694 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1058 0.00375 0.0 8465.1 -31.47860 -31.47860 -31.15692 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1059 0.00374 0.0 8455.6 -31.47823 -31.47823 -31.15690 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1060 0.00373 0.0 8446.0 -31.47786 -31.47786 -31.15690 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1061 0.00374 0.0 8436.3 -31.47750 -31.47750 -31.15690 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1062 0.00375 0.0 8426.4 -31.47713 -31.47713 -31.15692 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1063 0.00376 0.0 8416.5 -31.47677 -31.47677 -31.15693 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1064 0.00377 0.0 8406.4 -31.47640 -31.47640 -31.15694 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1065 0.00378 0.0 8396.4 -31.47602 -31.47602 -31.15695 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1066 0.00378 0.0 8386.3 -31.47564 -31.47564 -31.15695 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1067 0.00377 0.0 8376.2 -31.47525 -31.47525 -31.15694 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1068 0.00376 0.0 8366.2 -31.47485 -31.47485 -31.15692 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1069 0.00374 0.0 8356.3 -31.47446 -31.47446 -31.15690 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1070 0.00372 0.0 8346.5 -31.47407 -31.47407 -31.15689 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1071 0.00371 0.0 8337.0 -31.47369 -31.47369 -31.15687 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1072 0.00371 0.0 8327.6 -31.47334 -31.47334 -31.15687 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1073 0.00372 0.0 8318.5 -31.47300 -31.47300 -31.15688 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1074 0.00374 0.0 8309.8 -31.47269 -31.47269 -31.15690 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1075 0.00377 0.0 8301.3 -31.47240 -31.47240 -31.15693 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1076 0.00381 0.0 8293.3 -31.47213 -31.47213 -31.15697 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1077 0.00385 0.0 8285.6 -31.47188 -31.47188 -31.15701 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1078 0.00389 0.0 8278.5 -31.47165 -31.47165 -31.15705 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1079 0.00392 0.0 8271.8 -31.47143 -31.47143 -31.15709 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1080 0.00395 0.0 8265.7 -31.47123 -31.47123 -31.15712 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1081 0.00398 0.0 8260.2 -31.47105 -31.47105 -31.15714 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1082 0.00401 0.0 8255.3 -31.47089 -31.47089 -31.15717 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1083 0.00405 0.0 8251.0 -31.47076 -31.47076 -31.15721 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1084 0.00410 0.0 8247.4 -31.47067 -31.47067 -31.15726 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1085 0.00417 0.0 8244.5 -31.47063 -31.47063 -31.15733 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1086 0.00426 0.0 8242.2 -31.47064 -31.47064 -31.15742 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1087 0.00438 0.0 8240.6 -31.47069 -31.47069 -31.15754 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1088 0.00452 0.0 8239.7 -31.47080 -31.47080 -31.15768 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1089 0.00469 0.0 8239.5 -31.47096 -31.47096 -31.15785 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1090 0.00488 0.0 8240.0 -31.47117 -31.47117 -31.15804 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1091 0.00508 0.0 8241.3 -31.47143 -31.47143 -31.15824 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1092 0.00530 0.0 8243.3 -31.47172 -31.47172 -31.15846 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1093 0.00552 0.0 8246.0 -31.47204 -31.47204 -31.15868 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1094 0.00575 0.0 8249.4 -31.47241 -31.47241 -31.15891 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1095 0.00599 0.0 8253.6 -31.47280 -31.47280 -31.15915 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1096 0.00624 0.0 8258.6 -31.47324 -31.47324 -31.15940 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1097 0.00649 0.0 8264.3 -31.47371 -31.47371 -31.15965 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1098 0.00676 0.0 8270.7 -31.47422 -31.47422 -31.15992 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1099 0.00704 0.0 8277.8 -31.47477 -31.47477 -31.16020 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
|
||
|
* Physical Quantities at step: 1100
|
||
|
|
||
|
from rhoofr: total integrated electronic density
|
||
|
in g-space = 32.000000 in r-space = 32.000000
|
||
|
|
||
|
|
||
|
total energy = -31.47536 Hartree a.u.
|
||
|
kinetic energy = 11.58581 Hartree a.u.
|
||
|
electrostatic energy = -38.61419 Hartree a.u.
|
||
|
esr = 0.00000 Hartree a.u.
|
||
|
eself = 63.83076 Hartree a.u.
|
||
|
pseudopotential energy = -3.23831 Hartree a.u.
|
||
|
n-l pseudopotential energy = 8.30286 Hartree a.u.
|
||
|
exchange-correlation energy = -9.51153 Hartree a.u.
|
||
|
average potential = 0.00000 Hartree a.u.
|
||
|
|
||
|
|
||
|
|
||
|
Eigenvalues (eV), kp = 1 , spin = 1
|
||
|
|
||
|
-9.49 -5.43 -5.17 -4.58 -4.04 -3.39 -1.63 -0.83 -0.05 0.07
|
||
|
0.34 0.50 1.00 1.40 2.48 3.90
|
||
|
|
||
|
Allocated memory (kb) = 10012
|
||
|
|
||
|
CELL_PARAMETERS
|
||
|
10.60000000 0.00000000 0.00000000
|
||
|
0.00000000 10.60000000 0.00000000
|
||
|
0.00000000 0.00000000 10.60000000
|
||
|
|
||
|
System Density [g/cm^3] : 2.1136
|
||
|
|
||
|
|
||
|
Center of mass square displacement (a.u.): 0.000417
|
||
|
|
||
|
Total stress (GPa)
|
||
|
9.86964515 -0.65008130 3.09047051
|
||
|
-0.65008130 0.55349939 -2.08157859
|
||
|
3.09048785 -2.08159293 10.80246787
|
||
|
ATOMIC_POSITIONS
|
||
|
Si -0.230310E+01 0.898299E+00 0.238746E+01
|
||
|
Si 0.158342E+00 0.382637E+01 0.452618E+01
|
||
|
Si 0.507891E+01 -0.114083E+01 0.565130E+01
|
||
|
Si 0.812894E+01 0.647049E+01 -0.243235E+01
|
||
|
Si 0.563788E+01 0.358844E+01 0.513151E+01
|
||
|
Si -0.697433E+00 0.937551E+01 0.572122E+01
|
||
|
Si 0.800599E+01 0.228556E+01 0.865721E+01
|
||
|
Si 0.773324E+01 0.663469E+01 0.222265E+01
|
||
|
|
||
|
ATOMIC_VELOCITIES
|
||
|
Si -0.142682E-02 0.219825E-03 -0.274503E-04
|
||
|
Si 0.725152E-03 -0.209947E-03 -0.463433E-03
|
||
|
Si -0.957155E-03 -0.129727E-03 -0.623061E-04
|
||
|
Si 0.112189E-02 -0.388459E-03 0.470842E-03
|
||
|
Si 0.956690E-03 0.294907E-03 0.119133E-02
|
||
|
Si -0.302133E-03 0.169549E-03 -0.106307E-02
|
||
|
Si 0.110781E-04 0.387735E-03 0.118265E-02
|
||
|
Si -0.128702E-03 -0.343883E-03 -0.122856E-02
|
||
|
|
||
|
Forces acting on atoms (au):
|
||
|
Si -0.148306E-01 -0.155007E-01 -0.917610E-01
|
||
|
Si 0.260240E-01 0.258706E-01 0.150109E-01
|
||
|
Si -0.101684E-01 -0.320908E-02 0.148769E-01
|
||
|
Si -0.301877E-01 0.773954E-02 0.697497E-01
|
||
|
Si -0.395940E-01 0.534752E-02 -0.413285E-01
|
||
|
Si 0.591726E-01 -0.602494E-03 0.228232E-01
|
||
|
Si 0.207299E-01 -0.307829E-01 0.640694E-01
|
||
|
Si -0.690141E-02 0.100597E-01 -0.529529E-01
|
||
|
|
||
|
|
||
|
|
||
|
Partial temperatures (for each ionic specie)
|
||
|
Species Temp (K) Mean Square Displacement (a.u.)
|
||
|
1 8285.53 8.5166
|
||
|
|
||
|
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
||
|
1100 0.00734 0.0 8285.5 -31.47536 -31.47536 -31.16049 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1101 0.00764 0.0 8293.9 -31.47598 -31.47598 -31.16080 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1102 0.00794 0.0 8302.9 -31.47663 -31.47663 -31.16110 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1103 0.00824 0.0 8312.3 -31.47729 -31.47729 -31.16141 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1104 0.00854 0.0 8322.2 -31.47796 -31.47796 -31.16170 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1105 0.00881 0.0 8332.4 -31.47862 -31.47862 -31.16197 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1106 0.00905 0.0 8342.8 -31.47926 -31.47926 -31.16222 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1107 0.00927 0.0 8353.4 -31.47988 -31.47988 -31.16243 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1108 0.00945 0.0 8363.9 -31.48046 -31.48046 -31.16261 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1109 0.00959 0.0 8374.3 -31.48100 -31.48100 -31.16276 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1110 0.00971 0.0 8384.3 -31.48149 -31.48149 -31.16287 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1111 0.00979 0.0 8393.9 -31.48194 -31.48194 -31.16295 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1112 0.00985 0.0 8402.9 -31.48234 -31.48234 -31.16301 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1113 0.00988 0.0 8411.1 -31.48268 -31.48268 -31.16305 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1114 0.00990 0.0 8418.4 -31.48298 -31.48298 -31.16306 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1115 0.00990 0.0 8424.5 -31.48321 -31.48321 -31.16307 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1116 0.00989 0.0 8429.2 -31.48338 -31.48338 -31.16306 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1117 0.00987 0.0 8432.5 -31.48348 -31.48348 -31.16303 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1118 0.00982 0.0 8434.1 -31.48350 -31.48350 -31.16299 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1119 0.00976 0.0 8433.8 -31.48343 -31.48343 -31.16293 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1120 0.00968 0.0 8431.6 -31.48326 -31.48326 -31.16284 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1121 0.00957 0.0 8427.2 -31.48299 -31.48299 -31.16274 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1122 0.00945 0.0 8420.5 -31.48261 -31.48261 -31.16261 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1123 0.00929 0.0 8411.3 -31.48210 -31.48210 -31.16246 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1124 0.00912 0.0 8399.6 -31.48148 -31.48148 -31.16228 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1125 0.00891 0.0 8385.1 -31.48073 -31.48073 -31.16208 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1126 0.00868 0.0 8367.7 -31.47983 -31.47983 -31.16185 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1127 0.00842 0.0 8347.4 -31.47880 -31.47880 -31.16159 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1128 0.00812 0.0 8324.0 -31.47762 -31.47762 -31.16129 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1129 0.00780 0.0 8297.4 -31.47628 -31.47628 -31.16097 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1130 0.00744 0.0 8267.6 -31.47479 -31.47479 -31.16060 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1131 0.00705 0.0 8234.5 -31.47314 -31.47314 -31.16021 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1132 0.00664 0.0 8198.0 -31.47134 -31.47134 -31.15980 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1133 0.00622 0.0 8158.2 -31.46940 -31.46940 -31.15938 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1134 0.00580 0.0 8114.9 -31.46734 -31.46734 -31.15896 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1135 0.00542 0.0 8068.2 -31.46518 -31.46518 -31.15858 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1136 0.00508 0.0 8018.1 -31.46294 -31.46294 -31.15824 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1137 0.00482 0.0 7964.5 -31.46064 -31.46064 -31.15797 -31.15315 0.0000 0.0000 0.0000 0.0000
|
||
|
1138 0.00465 0.0 7907.7 -31.45831 -31.45831 -31.15780 -31.15315 0.0000 0.0000 0.0000 0.0000
|
||
|
1139 0.00459 0.0 7847.5 -31.45596 -31.45596 -31.15774 -31.15315 0.0000 0.0000 0.0000 0.0000
|
||
|
1140 0.00465 0.0 7784.2 -31.45361 -31.45361 -31.15780 -31.15315 0.0000 0.0000 0.0000 0.0000
|
||
|
1141 0.00481 0.0 7717.7 -31.45125 -31.45125 -31.15796 -31.15315 0.0000 0.0000 0.0000 0.0000
|
||
|
1142 0.00508 0.0 7648.3 -31.44889 -31.44889 -31.15823 -31.15315 0.0000 0.0000 0.0000 0.0000
|
||
|
1143 0.00543 0.0 7576.1 -31.44649 -31.44649 -31.15859 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1144 0.00582 0.0 7501.2 -31.44404 -31.44404 -31.15899 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1145 0.00623 0.0 7423.8 -31.44151 -31.44151 -31.15940 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1146 0.00661 0.0 7344.0 -31.43887 -31.43887 -31.15978 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1147 0.00693 0.0 7262.2 -31.43607 -31.43607 -31.16010 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1148 0.00713 0.0 7178.4 -31.43310 -31.43310 -31.16031 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
1149 0.00721 0.0 7093.0 -31.42994 -31.42994 -31.16039 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
1150 0.00714 0.0 7006.3 -31.42657 -31.42657 -31.16031 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
1151 0.00691 0.0 6918.6 -31.42300 -31.42300 -31.16009 -31.15318 0.0000 0.0000 0.0000 0.0000
|
||
|
1152 0.00654 0.0 6830.1 -31.41927 -31.41927 -31.15971 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1153 0.00606 0.0 6741.3 -31.41541 -31.41541 -31.15923 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1154 0.00550 0.0 6652.5 -31.41147 -31.41147 -31.15866 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1155 0.00491 0.0 6564.1 -31.40751 -31.40751 -31.15806 -31.15315 0.0000 0.0000 0.0000 0.0000
|
||
|
1156 0.00434 0.0 6476.4 -31.40360 -31.40360 -31.15749 -31.15314 0.0000 0.0000 0.0000 0.0000
|
||
|
1157 0.00384 0.0 6389.9 -31.39981 -31.39981 -31.15698 -31.15314 0.0000 0.0000 0.0000 0.0000
|
||
|
1158 0.00346 0.0 6304.9 -31.39620 -31.39620 -31.15660 -31.15313 0.0000 0.0000 0.0000 0.0000
|
||
|
1159 0.00324 0.0 6221.8 -31.39281 -31.39281 -31.15637 -31.15313 0.0000 0.0000 0.0000 0.0000
|
||
|
1160 0.00320 0.0 6141.0 -31.38969 -31.38969 -31.15632 -31.15313 0.0000 0.0000 0.0000 0.0000
|
||
|
1161 0.00334 0.0 6062.7 -31.38686 -31.38686 -31.15647 -31.15313 0.0000 0.0000 0.0000 0.0000
|
||
|
1162 0.00367 0.0 5987.3 -31.38433 -31.38433 -31.15680 -31.15313 0.0000 0.0000 0.0000 0.0000
|
||
|
1163 0.00417 0.0 5915.3 -31.38209 -31.38209 -31.15730 -31.15313 0.0000 0.0000 0.0000 0.0000
|
||
|
1164 0.00481 0.0 5846.8 -31.38013 -31.38013 -31.15794 -31.15313 0.0000 0.0000 0.0000 0.0000
|
||
|
1165 0.00554 0.0 5782.2 -31.37841 -31.37841 -31.15868 -31.15314 0.0000 0.0000 0.0000 0.0000
|
||
|
1166 0.00632 0.0 5721.9 -31.37691 -31.37691 -31.15947 -31.15314 0.0000 0.0000 0.0000 0.0000
|
||
|
1167 0.00711 0.0 5666.1 -31.37558 -31.37558 -31.16026 -31.15315 0.0000 0.0000 0.0000 0.0000
|
||
|
1168 0.00786 0.0 5615.0 -31.37439 -31.37439 -31.16101 -31.15315 0.0000 0.0000 0.0000 0.0000
|
||
|
1169 0.00853 0.0 5568.9 -31.37331 -31.37331 -31.16168 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1170 0.00907 0.0 5528.1 -31.37231 -31.37231 -31.16223 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1171 0.00947 0.0 5492.6 -31.37136 -31.37136 -31.16263 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1172 0.00971 0.0 5462.7 -31.37046 -31.37046 -31.16287 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1173 0.00978 0.0 5438.4 -31.36961 -31.36961 -31.16294 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1174 0.00968 0.0 5419.8 -31.36880 -31.36880 -31.16284 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1175 0.00943 0.0 5406.9 -31.36806 -31.36806 -31.16259 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1176 0.00905 0.0 5399.5 -31.36740 -31.36740 -31.16221 -31.15315 0.0000 0.0000 0.0000 0.0000
|
||
|
1177 0.00857 0.0 5397.7 -31.36684 -31.36684 -31.16172 -31.15315 0.0000 0.0000 0.0000 0.0000
|
||
|
1178 0.00802 0.0 5401.2 -31.36642 -31.36642 -31.16116 -31.15315 0.0000 0.0000 0.0000 0.0000
|
||
|
1179 0.00742 0.0 5409.8 -31.36614 -31.36614 -31.16056 -31.15314 0.0000 0.0000 0.0000 0.0000
|
||
|
1180 0.00681 0.0 5423.3 -31.36605 -31.36605 -31.15995 -31.15314 0.0000 0.0000 0.0000 0.0000
|
||
|
1181 0.00622 0.0 5441.4 -31.36615 -31.36615 -31.15936 -31.15314 0.0000 0.0000 0.0000 0.0000
|
||
|
1182 0.00568 0.0 5463.8 -31.36645 -31.36645 -31.15882 -31.15314 0.0000 0.0000 0.0000 0.0000
|
||
|
1183 0.00521 0.0 5489.9 -31.36698 -31.36698 -31.15835 -31.15314 0.0000 0.0000 0.0000 0.0000
|
||
|
1184 0.00483 0.0 5519.6 -31.36772 -31.36772 -31.15797 -31.15314 0.0000 0.0000 0.0000 0.0000
|
||
|
1185 0.00455 0.0 5552.2 -31.36868 -31.36868 -31.15768 -31.15314 0.0000 0.0000 0.0000 0.0000
|
||
|
1186 0.00437 0.0 5587.3 -31.36983 -31.36983 -31.15751 -31.15314 0.0000 0.0000 0.0000 0.0000
|
||
|
1187 0.00429 0.0 5624.4 -31.37117 -31.37117 -31.15744 -31.15314 0.0000 0.0000 0.0000 0.0000
|
||
|
1188 0.00431 0.0 5663.1 -31.37267 -31.37267 -31.15746 -31.15315 0.0000 0.0000 0.0000 0.0000
|
||
|
1189 0.00442 0.0 5702.8 -31.37429 -31.37429 -31.15757 -31.15315 0.0000 0.0000 0.0000 0.0000
|
||
|
1190 0.00459 0.0 5743.1 -31.37599 -31.37599 -31.15774 -31.15315 0.0000 0.0000 0.0000 0.0000
|
||
|
1191 0.00479 0.0 5783.5 -31.37773 -31.37773 -31.15795 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1192 0.00501 0.0 5823.7 -31.37948 -31.37948 -31.15817 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1193 0.00521 0.0 5863.2 -31.38119 -31.38119 -31.15838 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1194 0.00538 0.0 5901.9 -31.38283 -31.38283 -31.15855 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1195 0.00549 0.0 5939.2 -31.38436 -31.38436 -31.15866 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1196 0.00554 0.0 5975.1 -31.38577 -31.38577 -31.15871 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1197 0.00552 0.0 6009.3 -31.38706 -31.38706 -31.15869 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1198 0.00544 0.0 6041.5 -31.38820 -31.38820 -31.15862 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1199 0.00532 0.0 6071.7 -31.38923 -31.38923 -31.15849 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
|
||
|
* Physical Quantities at step: 1200
|
||
|
|
||
|
from rhoofr: total integrated electronic density
|
||
|
in g-space = 32.000000 in r-space = 32.000000
|
||
|
|
||
|
|
||
|
total energy = -31.39014 Hartree a.u.
|
||
|
kinetic energy = 11.33095 Hartree a.u.
|
||
|
electrostatic energy = -38.44000 Hartree a.u.
|
||
|
esr = 0.00001 Hartree a.u.
|
||
|
eself = 63.83076 Hartree a.u.
|
||
|
pseudopotential energy = -3.24167 Hartree a.u.
|
||
|
n-l pseudopotential energy = 8.32324 Hartree a.u.
|
||
|
exchange-correlation energy = -9.36266 Hartree a.u.
|
||
|
average potential = 0.00000 Hartree a.u.
|
||
|
|
||
|
|
||
|
|
||
|
Eigenvalues (eV), kp = 1 , spin = 1
|
||
|
|
||
|
-8.46 -5.56 -4.50 -3.61 -3.07 -2.29 -1.68 -0.63 0.30 0.56
|
||
|
0.66 1.61 1.76 2.29 2.58 2.85
|
||
|
|
||
|
Allocated memory (kb) = 10012
|
||
|
|
||
|
CELL_PARAMETERS
|
||
|
10.60000000 0.00000000 0.00000000
|
||
|
0.00000000 10.60000000 0.00000000
|
||
|
0.00000000 0.00000000 10.60000000
|
||
|
|
||
|
System Density [g/cm^3] : 2.1136
|
||
|
|
||
|
|
||
|
Center of mass square displacement (a.u.): 0.000417
|
||
|
|
||
|
Total stress (GPa)
|
||
|
4.05284972 7.22646357 -5.91279172
|
||
|
7.22646357 0.54992973 -2.72938006
|
||
|
-5.91278305 -2.72940642 6.92039416
|
||
|
ATOMIC_POSITIONS
|
||
|
Si -0.396075E+01 0.772873E+00 0.232795E+01
|
||
|
Si 0.737480E+00 0.373905E+01 0.427015E+01
|
||
|
Si 0.439558E+01 -0.137740E+01 0.559608E+01
|
||
|
Si 0.928324E+01 0.641356E+01 -0.220278E+01
|
||
|
Si 0.626985E+01 0.408090E+01 0.598200E+01
|
||
|
Si -0.715825E+00 0.951463E+01 0.489682E+01
|
||
|
Si 0.826393E+01 0.238044E+01 0.968265E+01
|
||
|
Si 0.746927E+01 0.641449E+01 0.131231E+01
|
||
|
|
||
|
ATOMIC_VELOCITIES
|
||
|
Si -0.188708E-02 -0.566386E-03 0.641144E-03
|
||
|
Si 0.225952E-03 0.196504E-04 -0.575788E-04
|
||
|
Si -0.251367E-03 -0.380538E-03 -0.100582E-03
|
||
|
Si 0.139294E-02 0.340628E-03 -0.726228E-03
|
||
|
Si 0.397267E-03 0.674262E-03 0.482859E-03
|
||
|
Si 0.969733E-04 0.721267E-04 -0.609501E-03
|
||
|
Si 0.555088E-03 -0.617091E-04 0.235486E-03
|
||
|
Si -0.529773E-03 -0.980342E-04 0.134401E-03
|
||
|
|
||
|
Forces acting on atoms (au):
|
||
|
Si 0.247631E-02 -0.258648E-01 0.539241E-01
|
||
|
Si -0.498027E-01 0.205671E-01 0.190990E-01
|
||
|
Si 0.446826E-01 -0.173097E-01 -0.609821E-03
|
||
|
Si 0.128751E-01 0.306120E-01 -0.765306E-01
|
||
|
Si -0.194221E-01 0.909767E-02 -0.404712E-01
|
||
|
Si 0.890348E-02 -0.817758E-02 0.136098E-01
|
||
|
Si 0.179230E-01 -0.140451E-01 -0.627412E-01
|
||
|
Si -0.224038E-01 0.668262E-02 0.886160E-01
|
||
|
|
||
|
|
||
|
|
||
|
Partial temperatures (for each ionic specie)
|
||
|
Species Temp (K) Mean Square Displacement (a.u.)
|
||
|
1 6099.64 13.4258
|
||
|
|
||
|
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
||
|
1200 0.00518 0.0 6099.6 -31.39014 -31.39014 -31.15834 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1201 0.00502 0.0 6125.3 -31.39096 -31.39096 -31.15819 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1202 0.00488 0.0 6148.7 -31.39171 -31.39171 -31.15805 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1203 0.00478 0.0 6169.6 -31.39240 -31.39240 -31.15794 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1204 0.00473 0.0 6188.2 -31.39305 -31.39305 -31.15789 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1205 0.00474 0.0 6204.3 -31.39367 -31.39367 -31.15790 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1206 0.00482 0.0 6218.0 -31.39427 -31.39427 -31.15798 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1207 0.00496 0.0 6229.3 -31.39485 -31.39485 -31.15812 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1208 0.00516 0.0 6238.2 -31.39539 -31.39539 -31.15833 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1209 0.00541 0.0 6244.7 -31.39589 -31.39589 -31.15858 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1210 0.00569 0.0 6248.7 -31.39632 -31.39632 -31.15886 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1211 0.00599 0.0 6250.3 -31.39668 -31.39668 -31.15916 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1212 0.00628 0.0 6249.6 -31.39694 -31.39694 -31.15945 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1213 0.00654 0.0 6246.4 -31.39709 -31.39709 -31.15971 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1214 0.00677 0.0 6240.8 -31.39711 -31.39711 -31.15995 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1215 0.00696 0.0 6232.9 -31.39699 -31.39699 -31.16013 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1216 0.00709 0.0 6222.7 -31.39673 -31.39673 -31.16026 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1217 0.00717 0.0 6210.2 -31.39634 -31.39634 -31.16034 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1218 0.00720 0.0 6195.6 -31.39582 -31.39582 -31.16037 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1219 0.00721 0.0 6178.9 -31.39518 -31.39518 -31.16038 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1220 0.00719 0.0 6160.1 -31.39446 -31.39446 -31.16036 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1221 0.00718 0.0 6139.4 -31.39365 -31.39365 -31.16034 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1222 0.00718 0.0 6116.9 -31.39280 -31.39280 -31.16034 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1223 0.00721 0.0 6092.7 -31.39190 -31.39190 -31.16037 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1224 0.00727 0.0 6066.8 -31.39098 -31.39098 -31.16043 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1225 0.00738 0.0 6039.4 -31.39005 -31.39005 -31.16054 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1226 0.00752 0.0 6010.6 -31.38909 -31.38909 -31.16068 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1227 0.00769 0.0 5980.5 -31.38812 -31.38812 -31.16085 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1228 0.00787 0.0 5949.1 -31.38711 -31.38711 -31.16104 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1229 0.00806 0.0 5916.5 -31.38607 -31.38607 -31.16123 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1230 0.00825 0.0 5882.9 -31.38497 -31.38497 -31.16141 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1231 0.00841 0.0 5848.3 -31.38382 -31.38382 -31.16158 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1232 0.00854 0.0 5812.9 -31.38261 -31.38261 -31.16171 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1233 0.00864 0.0 5776.7 -31.38134 -31.38134 -31.16181 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1234 0.00870 0.0 5739.8 -31.38000 -31.38000 -31.16187 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1235 0.00873 0.0 5702.3 -31.37859 -31.37859 -31.16189 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1236 0.00870 0.0 5664.4 -31.37713 -31.37713 -31.16187 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1237 0.00864 0.0 5626.1 -31.37561 -31.37561 -31.16181 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1238 0.00853 0.0 5587.5 -31.37404 -31.37404 -31.16170 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1239 0.00839 0.0 5548.7 -31.37242 -31.37242 -31.16156 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1240 0.00820 0.0 5509.9 -31.37075 -31.37075 -31.16137 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1241 0.00798 0.0 5471.0 -31.36905 -31.36905 -31.16115 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1242 0.00773 0.0 5432.1 -31.36733 -31.36733 -31.16090 -31.15317 0.0000 0.0000 0.0000 0.0000
|
||
|
1243 0.00746 0.0 5393.5 -31.36558 -31.36558 -31.16062 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1244 0.00717 0.0 5355.0 -31.36384 -31.36384 -31.16034 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1245 0.00689 0.0 5317.0 -31.36211 -31.36211 -31.16006 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1246 0.00663 0.0 5279.3 -31.36041 -31.36041 -31.15979 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1247 0.00640 0.0 5242.1 -31.35877 -31.35877 -31.15956 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1248 0.00622 0.0 5205.5 -31.35719 -31.35719 -31.15937 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
1249 0.00608 0.0 5169.5 -31.35569 -31.35569 -31.15924 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
|
||
|
* Physical Quantities at step: 1250
|
||
|
1250 0.00601 0.0 5134.2 -31.35427 -31.35427 -31.15916 -31.15316 0.0000 0.0000 0.0000 0.0000
|
||
|
|
||
|
writing restart file: /scratch/daily_test/espresso/tmp//si_50.save
|
||
|
restart file written in 0.030 sec.
|
||
|
|
||
|
|
||
|
|
||
|
Averaged Physical Quantities
|
||
|
accomulated this run
|
||
|
ekinc : 0.11926 0.00197 (AU)
|
||
|
ekin : 12.04209 11.81093 (AU)
|
||
|
epot : -50.81874 -50.82179 (AU)
|
||
|
total energy : -31.05789 -31.25122 (AU)
|
||
|
temperature : 2022.55679 2528.19599 (K )
|
||
|
enthalpy : -31.05789 -31.25122 (AU)
|
||
|
econs : -30.98103 -31.15514 (AU)
|
||
|
pressure : 1.30764 -1.47220 (Gpa)
|
||
|
volume : 1191.01600 1191.01600 (AU)
|
||
|
|
||
|
|
||
|
initialize : 0.26s CPU 0.26s WALL ( 1 calls)
|
||
|
total_time : 33.42s CPU 34.03s WALL ( 1000 calls)
|
||
|
formf : 0.02s CPU 0.02s WALL ( 1 calls)
|
||
|
rhoofr : 13.71s CPU 13.73s WALL ( 1000 calls)
|
||
|
vofrho : 6.92s CPU 7.37s WALL ( 1000 calls)
|
||
|
dforce : 7.65s CPU 7.68s WALL ( 8000 calls)
|
||
|
calphi : 0.07s CPU 0.07s WALL ( 1000 calls)
|
||
|
ortho : 0.48s CPU 0.45s WALL ( 1000 calls)
|
||
|
ortho_iter : 0.06s CPU 0.06s WALL ( 1000 calls)
|
||
|
rsg : 0.10s CPU 0.08s WALL ( 1000 calls)
|
||
|
rhoset : 0.11s CPU 0.11s WALL ( 1000 calls)
|
||
|
updatc : 0.08s CPU 0.10s WALL ( 1000 calls)
|
||
|
newd : 0.01s CPU 0.00s WALL ( 1000 calls)
|
||
|
calbec : 0.26s CPU 0.28s WALL ( 1001 calls)
|
||
|
prefor : 0.17s CPU 0.17s WALL ( 2001 calls)
|
||
|
strucf : 0.28s CPU 0.30s WALL ( 1001 calls)
|
||
|
nlfl : 0.00s CPU 0.00s WALL ( 1000 calls)
|
||
|
nlfq : 0.90s CPU 0.91s WALL ( 1000 calls)
|
||
|
nlsm1 : 0.26s CPU 0.28s WALL ( 3001 calls)
|
||
|
nlsm2 : 0.87s CPU 0.88s WALL ( 1000 calls)
|
||
|
fft : 8.81s CPU 8.83s WALL ( 12000 calls)
|
||
|
ffts : 1.44s CPU 1.46s WALL ( 2000 calls)
|
||
|
fftw : 10.00s CPU 10.03s WALL ( 24000 calls)
|
||
|
|
||
|
|
||
|
|
||
|
CP : 33.72s CPU 34.35s WALL
|
||
|
|
||
|
|
||
|
This run was terminated on: 11:58:37 30Aug2010
|
||
|
|
||
|
=------------------------------------------------------------------------------=
|
||
|
JOB DONE.
|
||
|
=------------------------------------------------------------------------------=
|