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=------------------------------------------------------------------------------=
CP: variable-cell Car-Parrinello molecular dynamics
using norm-conserving and ultrasoft Vanderbilt pseudopotentials
Version: 4.1 - Sun Aug 30 09:32:06 CEST 2009
Authors: Alfredo Pasquarello, Kari Laasonen, Andrea Trave, Roberto Car,
Paolo Giannozzi, Nicola Marzari, Carlo Cavazzoni, Guido Chiarotti,
Sandro Scandolo, Paolo Focher, Gerardo Ballabio, and others
=------------------------------------------------------------------------------=
This run was started on: 23:59:15 30Aug2009
Serial Build
Job Title: Silicon vbc
Atomic Pseudopotentials Parameters
----------------------------------
Reading pseudopotential for specie # 1 from file :
/scratch_local/acv0/espresso-serial/pseudo/Si.pz-vbc.UPF
file type is 20: UPF
Main Simulation Parameters (from input)
---------------------------------------
Warning: electron_velocities keyword has no effect
Restart Mode = 1 restart
Number of MD Steps = 1000
Print out every 100 MD Steps
Reads from unit = 50
Writes to unit = 50
MD Simulation time step = 10.00
Electronic fictitious mass (emass) = 800.00
emass cut-off = 2.00
Simulation Cell Parameters (from input)
external pressure = 0.00 [GPa]
wmass (calculated) = 31117.79 [AU]
ibrav = 14
alat = 10.60000000
a1 = 10.60000000 0.00000000 0.00000000
a2 = 0.00000000 10.60000000 0.00000000
a3 = 0.00000000 0.00000000 10.60000000
b1 = 0.09433962 0.00000000 0.00000000
b2 = 0.00000000 0.09433962 0.00000000
b3 = 0.00000000 0.00000000 0.09433962
omega = 1191.01600000
Energy Cut-offs
---------------
Ecutwfc = 16.0 Ry, Ecutrho = 64.0 Ry, Ecuts = 64.0 Ry
Gcutwfc = 6.7 , Gcutrho = 13.5 Gcuts = 13.5
modified kinetic energy functional, with parameters:
ecutz = 12.0000 ecsig = 4.0000 ecfix = 12.00
NOTA BENE: refg, mmx = 0.050000 2560
Eigenvalues calculated without the kinetic term contribution
Orthog. with lagrange multipliers : eps = 0.10E-07, max = 20
Electron dynamics with newton equations
Electron dynamics : the temperature is not controlled
Electronic states
-----------------
Number of Electron = 32, of States = 16
Occupation numbers :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00
Exchange and correlations functionals
-------------------------------------
Using Local Density Approximation with
Exchange functional: SLATER
Correlation functional: PERDEW AND ZUNGER
Exchange-correlation = SLA PZ NOGX NOGC (1100)
Ions Simulation Parameters
--------------------------
Ions are allowed to move
Ions dynamics with newton equations
the temperature is computed for 24 degrees of freedom
ion dynamics with fricp = 0.0000 and greasp = 1.0000
Zero initial momentum for ions
Ionic position (from input)
sorted by specie, and converted to real a.u. coordinates
Species 1 atoms = 8 mass = 51186.71 (a.u.), 28.08 (amu) rcmax = 0.80 (a.u.)
0.000000 0.000000 0.000000
0.000000 5.300000 5.300000
5.300000 0.000000 5.300000
5.300000 5.300000 0.000000
2.650000 2.650000 2.650000
2.650000 7.950000 7.950000
7.950000 2.650000 7.950000
7.950000 7.950000 2.650000
Ionic position will be re-read from restart file
All atoms are allowed to move
Ionic temperature is not controlled
Cell Dynamics Parameters (from STDIN)
-------------------------------------
internal stress tensor calculated
Starting cell generated from CELLDM
Cell parameters will be re-read from restart file
Constant VOLUME Molecular dynamics
cell parameters are not allowed to move
Verbosity: iprsta = 2
Simulation dimensions initialization
------------------------------------
unit vectors of full simulation cell
in real space: in reciprocal space (units 2pi/alat):
1 10.6000 0.0000 0.0000 1.0000 0.0000 0.0000
2 0.0000 10.6000 0.0000 0.0000 1.0000 0.0000
3 0.0000 0.0000 10.6000 0.0000 0.0000 1.0000
Stick Mesh
----------
nst = 289, nstw = 73, nsts = 289
n.st n.stw n.sts n.g n.gw n.gs
min 577 145 577 10395 1309 10395
max 577 145 577 10395 1309 10395
577 145 577 10395 1309 10395
Real Mesh
---------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
27 27 27 27 27 27 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 27 27 27
Local number of cell to store the grid ( nnrx ) = 19683
Number of x-y planes for each processors:
nr3l = 27
Smooth Real Mesh
----------------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
27 27 27 27 27 27 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 27 27 27
Local number of cell to store the grid ( nnrx ) = 19683
Number of x-y planes for each processors:
nr3sl = 27
Small Box Real Mesh
-------------------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
12 12 12 12 12 12 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 12 12 12
Local number of cell to store the grid ( nnrx ) = 1728
unit vectors of box grid cell
in real space: in reciprocal space:
4.7111 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 4.7111 0.0000 0.0000 1.0000 0.0000
0.0000 0.0000 4.7111 0.0000 0.0000 1.0000
Reciprocal Space Mesh
---------------------
Large Mesh
Global(ngmt) MinLocal MaxLocal Average
5198 5198 5198 5198.00
Smooth Mesh
Global(ngst) MinLocal MaxLocal Average
5198 5198 5198 5198.00
Wave function Mesh
Global(ngwt) MinLocal MaxLocal Average
655 655 655 655.00
Small box Mesh
ngb = 448 not distributed to processors
System geometry initialization
------------------------------
Scaled positions from standard input
Si 0.000000E+00 0.000000E+00 0.000000E+00
Si 0.000000E+00 0.500000E+00 0.500000E+00
Si 0.500000E+00 0.000000E+00 0.500000E+00
Si 0.500000E+00 0.500000E+00 0.000000E+00
Si 0.250000E+00 0.250000E+00 0.250000E+00
Si 0.250000E+00 0.750000E+00 0.750000E+00
Si 0.750000E+00 0.250000E+00 0.750000E+00
Si 0.750000E+00 0.750000E+00 0.250000E+00
ibrav = 14 cell parameters
10.60000 0.00000 0.00000
0.00000 10.60000 0.00000
0.00000 0.00000 10.60000
Pseudopotentials initialization
-------------------------------
Common initialization
Specie: 1
1 indv= 1 ang. mom= 0
2 indv= 2 ang. mom= 1
3 indv= 2 ang. mom= 1
4 indv= 2 ang. mom= 1
dion
0.7619 0.0000
0.0000 1.8417
Short Legend and Physical Units in the Output
---------------------------------------------
NFI [int] - step index
EKINC [HARTREE A.U.] - kinetic energy of the fictitious electronic dynamics
TEMPH [K] - Temperature of the fictitious cell dynamics
TEMP [K] - Ionic temperature
ETOT [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian)
ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V )
ECONS [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell
ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian
reading restart file: /scratch_local/acv0/espresso-serial/tmp//si_50.save
restart file read in 0.026 sec.
nprint_nfi= -2
nprint_nfi= 250
Electronic velocities set to zero
formf: eself= 63.83076
formf: vps(g=0)= -0.0088167 rhops(g=0)= -0.0033585
formf: sum_g vps(g)= -1.8106621 sum_g rhops(g)= -0.7031023
Delta V(G=0): 0.054021Ry, 1.469977eV
WARNING setting to ZERO ions, electrons and cell velocities without
setting to ZERO all velocities could generate meaningles trajectories
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
251 0.00000 0.0 0.0 -31.15287 -31.15287 -31.15287 -31.15287 0.0000 0.0000 0.0000 0.0000
252 0.00000 0.0 0.0 -31.15287 -31.15287 -31.15287 -31.15287 0.0000 0.0000 0.0000 0.0000
253 0.00000 0.0 0.1 -31.15287 -31.15287 -31.15287 -31.15287 0.0000 0.0000 0.0000 0.0000
254 0.00000 0.0 0.1 -31.15287 -31.15287 -31.15287 -31.15287 0.0000 0.0000 0.0000 0.0000
255 0.00000 0.0 0.2 -31.15288 -31.15288 -31.15287 -31.15287 0.0000 0.0000 0.0000 0.0000
256 0.00000 0.0 0.3 -31.15288 -31.15288 -31.15287 -31.15287 0.0000 0.0000 0.0000 0.0000
257 0.00000 0.0 0.4 -31.15288 -31.15288 -31.15287 -31.15287 0.0000 0.0000 0.0000 0.0000
258 0.00000 0.0 0.5 -31.15289 -31.15289 -31.15287 -31.15287 0.0000 0.0000 0.0000 0.0000
259 0.00000 0.0 0.7 -31.15289 -31.15289 -31.15287 -31.15287 0.0000 0.0000 0.0000 0.0000
260 0.00000 0.0 0.9 -31.15290 -31.15290 -31.15287 -31.15287 0.0000 0.0000 0.0000 0.0000
261 0.00000 0.0 1.0 -31.15291 -31.15291 -31.15287 -31.15287 0.0000 0.0000 0.0000 0.0000
262 0.00000 0.0 1.2 -31.15292 -31.15292 -31.15287 -31.15287 0.0000 0.0000 0.0000 0.0000
263 0.00000 0.0 1.5 -31.15292 -31.15292 -31.15287 -31.15287 0.0000 0.0000 0.0000 0.0000
264 0.00000 0.0 1.7 -31.15293 -31.15293 -31.15287 -31.15287 0.0000 0.0000 0.0000 0.0000
265 0.00000 0.0 2.0 -31.15294 -31.15294 -31.15287 -31.15287 0.0000 0.0000 0.0000 0.0000
266 0.00000 0.0 2.2 -31.15295 -31.15295 -31.15287 -31.15287 0.0000 0.0000 0.0000 0.0000
267 0.00000 0.0 2.5 -31.15297 -31.15297 -31.15287 -31.15287 0.0000 0.0000 0.0000 0.0000
268 0.00000 0.0 2.8 -31.15298 -31.15298 -31.15287 -31.15287 0.0000 0.0000 0.0000 0.0000
269 0.00000 0.0 3.1 -31.15299 -31.15299 -31.15287 -31.15287 0.0000 0.0000 0.0000 0.0000
270 0.00000 0.0 3.4 -31.15300 -31.15300 -31.15287 -31.15287 0.0000 0.0000 0.0000 0.0000
271 0.00000 0.0 3.8 -31.15301 -31.15301 -31.15287 -31.15287 0.0000 0.0000 0.0000 0.0000
272 0.00000 0.0 4.1 -31.15303 -31.15303 -31.15287 -31.15287 0.0000 0.0000 0.0000 0.0000
273 0.00000 0.0 4.5 -31.15304 -31.15304 -31.15287 -31.15287 0.0000 0.0000 0.0000 0.0000
274 0.00000 0.0 4.8 -31.15306 -31.15306 -31.15287 -31.15287 0.0000 0.0000 0.0000 0.0000
275 0.00000 0.0 5.2 -31.15307 -31.15307 -31.15287 -31.15287 0.0000 0.0000 0.0000 0.0000
276 0.00000 0.0 5.6 -31.15309 -31.15309 -31.15287 -31.15287 0.0000 0.0000 0.0000 0.0000
277 0.00000 0.0 6.0 -31.15310 -31.15310 -31.15287 -31.15287 0.0000 0.0000 0.0000 0.0000
278 0.00000 0.0 6.4 -31.15312 -31.15312 -31.15287 -31.15287 0.0000 0.0000 0.0000 0.0000
279 0.00000 0.0 6.8 -31.15313 -31.15313 -31.15287 -31.15287 0.0000 0.0000 0.0000 0.0000
280 0.00000 0.0 7.3 -31.15315 -31.15315 -31.15287 -31.15287 0.0000 0.0000 0.0000 0.0000
281 0.00001 0.0 7.7 -31.15317 -31.15317 -31.15287 -31.15287 0.0000 0.0000 0.0000 0.0000
282 0.00001 0.0 8.1 -31.15318 -31.15318 -31.15287 -31.15287 0.0000 0.0000 0.0000 0.0000
283 0.00001 0.0 8.5 -31.15320 -31.15320 -31.15287 -31.15287 0.0000 0.0000 0.0000 0.0000
284 0.00001 0.0 9.0 -31.15322 -31.15322 -31.15287 -31.15287 0.0000 0.0000 0.0000 0.0000
285 0.00001 0.0 9.4 -31.15323 -31.15323 -31.15287 -31.15287 0.0000 0.0000 0.0000 0.0000
286 0.00001 0.0 9.9 -31.15325 -31.15325 -31.15287 -31.15287 0.0000 0.0000 0.0000 0.0000
287 0.00001 0.0 10.3 -31.15327 -31.15327 -31.15287 -31.15287 0.0000 0.0000 0.0000 0.0000
288 0.00001 0.0 10.8 -31.15328 -31.15328 -31.15287 -31.15287 0.0000 0.0000 0.0000 0.0000
289 0.00001 0.0 11.2 -31.15330 -31.15330 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
290 0.00001 0.0 11.7 -31.15332 -31.15332 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
291 0.00001 0.0 12.1 -31.15334 -31.15334 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
292 0.00001 0.0 12.5 -31.15335 -31.15335 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
293 0.00001 0.0 13.0 -31.15337 -31.15337 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
294 0.00001 0.0 13.4 -31.15339 -31.15339 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
295 0.00001 0.0 13.8 -31.15340 -31.15340 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
296 0.00001 0.0 14.2 -31.15342 -31.15342 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
297 0.00001 0.0 14.7 -31.15344 -31.15344 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
298 0.00001 0.0 15.1 -31.15345 -31.15345 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
299 0.00001 0.0 15.5 -31.15347 -31.15347 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 300
from rhoofr: total integrated electronic density
in g-space = 32.000000 in r-space = 32.000000
total energy = -31.15348 Hartree a.u.
kinetic energy = 12.29535 Hartree a.u.
electrostatic energy = -38.46033 Hartree a.u.
esr = 0.00000 Hartree a.u.
eself = 63.83076 Hartree a.u.
pseudopotential energy = -3.03699 Hartree a.u.
n-l pseudopotential energy = 7.53663 Hartree a.u.
exchange-correlation energy = -9.48813 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-7.26 -3.52 -3.44 -3.43 -3.41 -3.39 -3.37 1.20 1.24 1.25
1.25 1.25 1.27 3.97 4.00 4.00
Allocated memory (kb) = 8532
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.): 0.000000
Total stress (GPa)
-0.80801663 0.09982483 0.09820358
0.09982483 -0.77979983 0.09687330
0.09820384 0.09687324 -0.78480357
ATOMIC_POSITIONS
Si -0.136013E-01 -0.129530E-01 -0.163371E-01
Si -0.204180E-01 0.527808E+01 0.528140E+01
Si 0.532581E+01 0.276004E-01 0.532872E+01
Si 0.531800E+01 0.531769E+01 0.164799E-01
Si 0.265866E+01 0.265393E+01 0.265404E+01
Si 0.264884E+01 0.794518E+01 0.794516E+01
Si 0.792520E+01 0.262851E+01 0.792953E+01
Si 0.795835E+01 0.796281E+01 0.266186E+01
ATOMIC_VELOCITIES
Si 0.350523E-05 0.516428E-05 -0.782450E-05
Si -0.176217E-05 -0.820639E-05 0.454850E-05
Si -0.648429E-04 -0.573797E-04 -0.529012E-04
Si -0.172030E-04 -0.177125E-04 -0.225289E-04
Si 0.118531E-04 -0.622963E-05 -0.638074E-05
Si 0.113296E-04 -0.297435E-05 -0.252633E-05
Si 0.482418E-04 0.613395E-04 0.654777E-04
Si 0.887831E-05 0.259989E-04 0.221355E-04
Forces acting on atoms (au):
Si 0.120395E-02 0.988483E-03 -0.595169E-04
Si 0.685382E-03 -0.115357E-03 0.920023E-03
Si -0.448404E-02 -0.364971E-02 -0.320471E-02
Si -0.807461E-03 -0.559287E-03 -0.102066E-02
Si 0.296662E-03 -0.113061E-02 -0.139098E-02
Si 0.172016E-03 -0.111094E-02 -0.836738E-03
Si 0.282581E-02 0.407023E-02 0.448902E-02
Si 0.109006E-03 0.150516E-02 0.110137E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 15.89 0.0009
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
300 0.00001 0.0 15.9 -31.15348 -31.15348 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
301 0.00001 0.0 16.3 -31.15350 -31.15350 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
302 0.00001 0.0 16.6 -31.15351 -31.15351 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
303 0.00001 0.0 17.0 -31.15353 -31.15353 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
304 0.00001 0.0 17.3 -31.15354 -31.15354 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
305 0.00001 0.0 17.7 -31.15355 -31.15355 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
306 0.00001 0.0 18.0 -31.15357 -31.15357 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
307 0.00001 0.0 18.3 -31.15358 -31.15358 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
308 0.00001 0.0 18.6 -31.15359 -31.15359 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
309 0.00001 0.0 18.9 -31.15360 -31.15360 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
310 0.00001 0.0 19.3 -31.15361 -31.15361 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
311 0.00001 0.0 19.6 -31.15362 -31.15362 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
312 0.00001 0.0 19.8 -31.15363 -31.15363 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
313 0.00001 0.0 20.1 -31.15364 -31.15364 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
314 0.00001 0.0 20.3 -31.15365 -31.15365 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
315 0.00001 0.0 20.5 -31.15366 -31.15366 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
316 0.00001 0.0 20.7 -31.15367 -31.15367 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
317 0.00001 0.0 20.9 -31.15368 -31.15368 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
318 0.00002 0.0 21.1 -31.15368 -31.15368 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
319 0.00002 0.0 21.2 -31.15369 -31.15369 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
320 0.00002 0.0 21.4 -31.15370 -31.15370 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
321 0.00002 0.0 21.5 -31.15370 -31.15370 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
322 0.00002 0.0 21.7 -31.15371 -31.15371 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
323 0.00002 0.0 21.8 -31.15371 -31.15371 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
324 0.00001 0.0 21.9 -31.15372 -31.15372 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
325 0.00001 0.0 22.0 -31.15372 -31.15372 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
326 0.00001 0.0 22.1 -31.15372 -31.15372 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
327 0.00001 0.0 22.1 -31.15372 -31.15372 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
328 0.00002 0.0 22.2 -31.15373 -31.15373 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
329 0.00002 0.0 22.2 -31.15373 -31.15373 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
330 0.00002 0.0 22.2 -31.15373 -31.15373 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
331 0.00002 0.0 22.1 -31.15373 -31.15373 -31.15289 -31.15287 0.0000 0.0000 0.0000 0.0000
332 0.00002 0.0 22.1 -31.15373 -31.15373 -31.15289 -31.15287 0.0000 0.0000 0.0000 0.0000
333 0.00002 0.0 22.1 -31.15373 -31.15373 -31.15289 -31.15287 0.0000 0.0000 0.0000 0.0000
334 0.00002 0.0 22.1 -31.15372 -31.15372 -31.15289 -31.15287 0.0000 0.0000 0.0000 0.0000
335 0.00002 0.0 22.1 -31.15372 -31.15372 -31.15289 -31.15287 0.0000 0.0000 0.0000 0.0000
336 0.00002 0.0 22.0 -31.15372 -31.15372 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
337 0.00002 0.0 21.9 -31.15372 -31.15372 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
338 0.00002 0.0 21.9 -31.15372 -31.15372 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
339 0.00002 0.0 21.8 -31.15371 -31.15371 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
340 0.00002 0.0 21.7 -31.15371 -31.15371 -31.15289 -31.15287 0.0000 0.0000 0.0000 0.0000
341 0.00002 0.0 21.5 -31.15370 -31.15370 -31.15289 -31.15287 0.0000 0.0000 0.0000 0.0000
342 0.00002 0.0 21.4 -31.15370 -31.15370 -31.15289 -31.15287 0.0000 0.0000 0.0000 0.0000
343 0.00002 0.0 21.3 -31.15370 -31.15370 -31.15289 -31.15287 0.0000 0.0000 0.0000 0.0000
344 0.00002 0.0 21.1 -31.15369 -31.15369 -31.15289 -31.15287 0.0000 0.0000 0.0000 0.0000
345 0.00002 0.0 21.0 -31.15368 -31.15368 -31.15289 -31.15287 0.0000 0.0000 0.0000 0.0000
346 0.00002 0.0 20.9 -31.15368 -31.15368 -31.15289 -31.15287 0.0000 0.0000 0.0000 0.0000
347 0.00002 0.0 20.7 -31.15367 -31.15367 -31.15289 -31.15287 0.0000 0.0000 0.0000 0.0000
348 0.00002 0.0 20.6 -31.15367 -31.15367 -31.15289 -31.15287 0.0000 0.0000 0.0000 0.0000
349 0.00002 0.0 20.4 -31.15366 -31.15366 -31.15289 -31.15287 0.0000 0.0000 0.0000 0.0000
350 0.00002 0.0 20.2 -31.15365 -31.15365 -31.15289 -31.15287 0.0000 0.0000 0.0000 0.0000
351 0.00002 0.0 20.0 -31.15365 -31.15365 -31.15289 -31.15287 0.0000 0.0000 0.0000 0.0000
352 0.00002 0.0 19.8 -31.15364 -31.15364 -31.15289 -31.15287 0.0000 0.0000 0.0000 0.0000
353 0.00002 0.0 19.6 -31.15363 -31.15363 -31.15289 -31.15287 0.0000 0.0000 0.0000 0.0000
354 0.00002 0.0 19.4 -31.15362 -31.15362 -31.15289 -31.15287 0.0000 0.0000 0.0000 0.0000
355 0.00002 0.0 19.2 -31.15362 -31.15362 -31.15289 -31.15287 0.0000 0.0000 0.0000 0.0000
356 0.00002 0.0 19.0 -31.15361 -31.15361 -31.15289 -31.15287 0.0000 0.0000 0.0000 0.0000
357 0.00002 0.0 18.8 -31.15360 -31.15360 -31.15289 -31.15287 0.0000 0.0000 0.0000 0.0000
358 0.00002 0.0 18.6 -31.15359 -31.15359 -31.15289 -31.15287 0.0000 0.0000 0.0000 0.0000
359 0.00002 0.0 18.5 -31.15359 -31.15359 -31.15289 -31.15287 0.0000 0.0000 0.0000 0.0000
360 0.00002 0.0 18.3 -31.15358 -31.15358 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
361 0.00002 0.0 18.1 -31.15357 -31.15357 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
362 0.00002 0.0 17.9 -31.15356 -31.15356 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
363 0.00002 0.0 17.6 -31.15356 -31.15356 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
364 0.00002 0.0 17.4 -31.15355 -31.15355 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
365 0.00002 0.0 17.2 -31.15354 -31.15354 -31.15289 -31.15287 0.0000 0.0000 0.0000 0.0000
366 0.00002 0.0 17.0 -31.15353 -31.15353 -31.15289 -31.15287 0.0000 0.0000 0.0000 0.0000
367 0.00002 0.0 16.8 -31.15352 -31.15352 -31.15289 -31.15287 0.0000 0.0000 0.0000 0.0000
368 0.00002 0.0 16.6 -31.15352 -31.15352 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
369 0.00002 0.0 16.4 -31.15351 -31.15351 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
370 0.00002 0.0 16.3 -31.15350 -31.15350 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
371 0.00002 0.0 16.1 -31.15349 -31.15349 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
372 0.00001 0.0 15.9 -31.15349 -31.15349 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
373 0.00001 0.0 15.7 -31.15348 -31.15348 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
374 0.00001 0.0 15.5 -31.15347 -31.15347 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
375 0.00001 0.0 15.4 -31.15347 -31.15347 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
376 0.00001 0.0 15.2 -31.15346 -31.15346 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
377 0.00001 0.0 15.0 -31.15345 -31.15345 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
378 0.00001 0.0 14.8 -31.15345 -31.15345 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
379 0.00001 0.0 14.7 -31.15344 -31.15344 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
380 0.00001 0.0 14.5 -31.15343 -31.15343 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
381 0.00001 0.0 14.4 -31.15343 -31.15343 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
382 0.00001 0.0 14.3 -31.15342 -31.15342 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
383 0.00001 0.0 14.1 -31.15342 -31.15342 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
384 0.00001 0.0 14.0 -31.15341 -31.15341 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
385 0.00001 0.0 13.9 -31.15341 -31.15341 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
386 0.00001 0.0 13.8 -31.15340 -31.15340 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
387 0.00001 0.0 13.6 -31.15340 -31.15340 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
388 0.00001 0.0 13.5 -31.15339 -31.15339 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
389 0.00001 0.0 13.4 -31.15339 -31.15339 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
390 0.00001 0.0 13.3 -31.15339 -31.15339 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
391 0.00001 0.0 13.2 -31.15338 -31.15338 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
392 0.00001 0.0 13.1 -31.15338 -31.15338 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
393 0.00001 0.0 13.0 -31.15337 -31.15337 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
394 0.00001 0.0 12.9 -31.15337 -31.15337 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
395 0.00001 0.0 12.9 -31.15337 -31.15337 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
396 0.00001 0.0 12.8 -31.15337 -31.15337 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
397 0.00001 0.0 12.7 -31.15336 -31.15336 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
398 0.00001 0.0 12.6 -31.15336 -31.15336 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
399 0.00001 0.0 12.6 -31.15336 -31.15336 -31.15288 -31.15287 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 = -31.15336 Hartree a.u.
kinetic energy = 12.29415 Hartree a.u.
electrostatic energy = -38.45948 Hartree a.u.
esr = 0.00000 Hartree a.u.
eself = 63.83076 Hartree a.u.
pseudopotential energy = -3.03694 Hartree a.u.
n-l pseudopotential energy = 7.53662 Hartree a.u.
exchange-correlation energy = -9.48770 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-7.26 -3.50 -3.47 -3.44 -3.43 -3.41 -3.32 1.22 1.22 1.23
1.24 1.25 1.29 3.95 3.95 4.06
Allocated memory (kb) = 8532
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.): 0.000000
Total stress (GPa)
-0.82112112 -0.17549869 -0.18159628
-0.17549869 -0.79257288 -0.16287680
-0.18159663 -0.16287760 -0.80231500
ATOMIC_POSITIONS
Si 0.116400E-01 0.371213E-02 -0.154262E-01
Si -0.455787E-02 0.527768E+01 0.529662E+01
Si 0.525598E+01 -0.254411E-01 0.528352E+01
Si 0.530667E+01 0.531547E+01 0.618712E-02
Si 0.265980E+01 0.263404E+01 0.262628E+01
Si 0.264667E+01 0.792166E+01 0.792967E+01
Si 0.796551E+01 0.268957E+01 0.799831E+01
Si 0.795913E+01 0.798415E+01 0.267568E+01
ATOMIC_VELOCITIES
Si 0.490156E-04 0.231586E-04 0.113474E-04
Si 0.359241E-04 0.834400E-05 0.202181E-04
Si -0.455496E-04 -0.180939E-04 -0.791312E-05
Si 0.271679E-05 0.282904E-04 0.181375E-04
Si -0.158727E-04 -0.300849E-04 -0.502153E-04
Si -0.242298E-04 -0.477371E-04 -0.276955E-04
Si 0.678192E-05 0.305216E-04 0.413927E-04
Si -0.878626E-05 0.560124E-05 -0.527176E-05
Forces acting on atoms (au):
Si 0.145429E-02 -0.765801E-03 0.262606E-03
Si 0.114320E-02 0.991258E-05 -0.999769E-03
Si 0.427868E-02 0.538412E-02 0.546795E-02
Si 0.139263E-02 0.358137E-02 0.351878E-02
Si -0.136312E-02 0.222882E-03 -0.131225E-02
Si -0.209736E-02 -0.178948E-02 -0.274785E-03
Si -0.466317E-02 -0.493210E-02 -0.469356E-02
Si -0.147540E-03 -0.170941E-02 -0.196675E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 12.51 0.0015
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
400 0.00001 0.0 12.5 -31.15336 -31.15336 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
401 0.00001 0.0 12.5 -31.15335 -31.15335 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
402 0.00001 0.0 12.4 -31.15335 -31.15335 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
403 0.00001 0.0 12.4 -31.15335 -31.15335 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
404 0.00001 0.0 12.3 -31.15335 -31.15335 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
405 0.00001 0.0 12.3 -31.15335 -31.15335 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
406 0.00001 0.0 12.2 -31.15334 -31.15334 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
407 0.00001 0.0 12.2 -31.15334 -31.15334 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
408 0.00001 0.0 12.2 -31.15334 -31.15334 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
409 0.00001 0.0 12.2 -31.15334 -31.15334 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
410 0.00001 0.0 12.1 -31.15334 -31.15334 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
411 0.00001 0.0 12.1 -31.15334 -31.15334 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
412 0.00001 0.0 12.1 -31.15334 -31.15334 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
413 0.00001 0.0 12.1 -31.15334 -31.15334 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
414 0.00001 0.0 12.0 -31.15334 -31.15334 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
415 0.00001 0.0 12.0 -31.15334 -31.15334 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
416 0.00001 0.0 12.0 -31.15334 -31.15334 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
417 0.00001 0.0 12.0 -31.15334 -31.15334 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
418 0.00001 0.0 12.0 -31.15334 -31.15334 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
419 0.00001 0.0 12.0 -31.15334 -31.15334 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
420 0.00001 0.0 12.0 -31.15334 -31.15334 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
421 0.00001 0.0 12.0 -31.15333 -31.15333 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
422 0.00001 0.0 12.0 -31.15333 -31.15333 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
423 0.00001 0.0 12.0 -31.15333 -31.15333 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
424 0.00001 0.0 12.0 -31.15333 -31.15333 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
425 0.00001 0.0 12.0 -31.15333 -31.15333 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
426 0.00001 0.0 12.0 -31.15333 -31.15333 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
427 0.00001 0.0 12.0 -31.15333 -31.15333 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
428 0.00001 0.0 11.9 -31.15333 -31.15333 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
429 0.00001 0.0 11.9 -31.15333 -31.15333 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
430 0.00001 0.0 11.9 -31.15333 -31.15333 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
431 0.00001 0.0 11.9 -31.15333 -31.15333 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
432 0.00001 0.0 11.9 -31.15333 -31.15333 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
433 0.00001 0.0 11.9 -31.15333 -31.15333 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
434 0.00001 0.0 11.9 -31.15333 -31.15333 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
435 0.00001 0.0 11.9 -31.15333 -31.15333 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
436 0.00001 0.0 11.9 -31.15333 -31.15333 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
437 0.00001 0.0 11.9 -31.15333 -31.15333 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
438 0.00001 0.0 11.9 -31.15333 -31.15333 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
439 0.00001 0.0 11.9 -31.15333 -31.15333 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
440 0.00001 0.0 11.9 -31.15333 -31.15333 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
441 0.00001 0.0 11.9 -31.15333 -31.15333 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
442 0.00001 0.0 11.9 -31.15333 -31.15333 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
443 0.00001 0.0 11.9 -31.15333 -31.15333 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
444 0.00001 0.0 11.9 -31.15333 -31.15333 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
445 0.00001 0.0 11.9 -31.15333 -31.15333 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
446 0.00001 0.0 11.9 -31.15333 -31.15333 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
447 0.00001 0.0 11.9 -31.15333 -31.15333 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
448 0.00001 0.0 11.9 -31.15333 -31.15333 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
449 0.00001 0.0 11.9 -31.15333 -31.15333 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
450 0.00001 0.0 12.0 -31.15333 -31.15333 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
451 0.00001 0.0 12.0 -31.15333 -31.15333 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
452 0.00001 0.0 12.0 -31.15333 -31.15333 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
453 0.00001 0.0 12.0 -31.15333 -31.15333 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
454 0.00001 0.0 12.0 -31.15333 -31.15333 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
455 0.00001 0.0 12.0 -31.15333 -31.15333 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
456 0.00001 0.0 12.0 -31.15333 -31.15333 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
457 0.00001 0.0 12.0 -31.15333 -31.15333 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
458 0.00001 0.0 12.1 -31.15334 -31.15334 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
459 0.00001 0.0 12.1 -31.15334 -31.15334 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
460 0.00001 0.0 12.1 -31.15334 -31.15334 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
461 0.00001 0.0 12.2 -31.15334 -31.15334 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
462 0.00001 0.0 12.2 -31.15334 -31.15334 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
463 0.00001 0.0 12.2 -31.15334 -31.15334 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
464 0.00001 0.0 12.3 -31.15335 -31.15335 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
465 0.00001 0.0 12.3 -31.15335 -31.15335 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
466 0.00001 0.0 12.4 -31.15335 -31.15335 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
467 0.00001 0.0 12.5 -31.15335 -31.15335 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
468 0.00001 0.0 12.5 -31.15336 -31.15336 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
469 0.00001 0.0 12.6 -31.15336 -31.15336 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
470 0.00001 0.0 12.7 -31.15336 -31.15336 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
471 0.00001 0.0 12.8 -31.15337 -31.15337 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
472 0.00001 0.0 12.9 -31.15337 -31.15337 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
473 0.00001 0.0 13.0 -31.15338 -31.15338 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
474 0.00001 0.0 13.1 -31.15338 -31.15338 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
475 0.00001 0.0 13.2 -31.15339 -31.15339 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
476 0.00001 0.0 13.4 -31.15339 -31.15339 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
477 0.00002 0.0 13.5 -31.15340 -31.15340 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
478 0.00002 0.0 13.6 -31.15340 -31.15340 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
479 0.00002 0.0 13.8 -31.15341 -31.15341 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
480 0.00002 0.0 14.0 -31.15342 -31.15342 -31.15288 -31.15287 0.0000 0.0000 0.0000 0.0000
481 0.00002 0.0 14.1 -31.15342 -31.15342 -31.15289 -31.15287 0.0000 0.0000 0.0000 0.0000
482 0.00002 0.0 14.3 -31.15343 -31.15343 -31.15289 -31.15287 0.0000 0.0000 0.0000 0.0000
483 0.00002 0.0 14.5 -31.15344 -31.15344 -31.15289 -31.15287 0.0000 0.0000 0.0000 0.0000
484 0.00002 0.0 14.7 -31.15345 -31.15345 -31.15289 -31.15287 0.0000 0.0000 0.0000 0.0000
485 0.00002 0.0 14.9 -31.15345 -31.15345 -31.15289 -31.15287 0.0000 0.0000 0.0000 0.0000
486 0.00002 0.0 15.2 -31.15346 -31.15346 -31.15289 -31.15287 0.0000 0.0000 0.0000 0.0000
487 0.00002 0.0 15.4 -31.15347 -31.15347 -31.15289 -31.15287 0.0000 0.0000 0.0000 0.0000
488 0.00002 0.0 15.6 -31.15348 -31.15348 -31.15289 -31.15287 0.0000 0.0000 0.0000 0.0000
489 0.00002 0.0 15.9 -31.15349 -31.15349 -31.15289 -31.15287 0.0000 0.0000 0.0000 0.0000
490 0.00002 0.0 16.1 -31.15350 -31.15350 -31.15289 -31.15287 0.0000 0.0000 0.0000 0.0000
491 0.00002 0.0 16.4 -31.15351 -31.15351 -31.15289 -31.15287 0.0000 0.0000 0.0000 0.0000
492 0.00002 0.0 16.7 -31.15352 -31.15352 -31.15289 -31.15287 0.0000 0.0000 0.0000 0.0000
493 0.00002 0.0 17.0 -31.15354 -31.15354 -31.15289 -31.15287 0.0000 0.0000 0.0000 0.0000
494 0.00002 0.0 17.3 -31.15355 -31.15355 -31.15289 -31.15287 0.0000 0.0000 0.0000 0.0000
495 0.00002 0.0 17.6 -31.15356 -31.15356 -31.15289 -31.15287 0.0000 0.0000 0.0000 0.0000
496 0.00002 0.0 18.0 -31.15357 -31.15357 -31.15289 -31.15287 0.0000 0.0000 0.0000 0.0000
497 0.00002 0.0 18.3 -31.15359 -31.15359 -31.15289 -31.15287 0.0000 0.0000 0.0000 0.0000
498 0.00002 0.0 18.7 -31.15360 -31.15360 -31.15289 -31.15287 0.0000 0.0000 0.0000 0.0000
499 0.00002 0.0 19.0 -31.15361 -31.15361 -31.15289 -31.15287 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 = -31.15363 Hartree a.u.
kinetic energy = 12.28533 Hartree a.u.
electrostatic energy = -38.45376 Hartree a.u.
esr = 0.00000 Hartree a.u.
eself = 63.83076 Hartree a.u.
pseudopotential energy = -3.03626 Hartree a.u.
n-l pseudopotential energy = 7.53587 Hartree a.u.
exchange-correlation energy = -9.48482 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-7.27 -3.52 -3.48 -3.42 -3.41 -3.40 -3.37 1.20 1.22 1.25
1.25 1.25 1.27 3.91 4.02 4.02
Allocated memory (kb) = 8532
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.): 0.000000
Total stress (GPa)
-0.99764132 0.24518801 0.21590925
0.24518801 -0.84126598 0.29709173
0.21590903 0.29708953 -0.88693520
ATOMIC_POSITIONS
Si 0.497334E-01 0.255821E-03 -0.222924E-01
Si 0.167717E-01 0.526411E+01 0.528628E+01
Si 0.524469E+01 -0.115876E-02 0.531777E+01
Si 0.531332E+01 0.536423E+01 0.448139E-01
Si 0.265042E+01 0.262327E+01 0.258470E+01
Si 0.262006E+01 0.787501E+01 0.791398E+01
Si 0.793890E+01 0.268248E+01 0.800364E+01
Si 0.796694E+01 0.799264E+01 0.267195E+01
ATOMIC_VELOCITIES
Si 0.455443E-05 -0.429520E-04 -0.423773E-04
Si -0.169463E-04 -0.541527E-04 -0.557561E-04
Si 0.107902E-04 0.507408E-04 0.597034E-04
Si 0.260288E-05 0.528649E-04 0.430335E-04
Si 0.151597E-04 0.199104E-04 -0.147555E-04
Si -0.118407E-04 -0.295946E-04 0.604650E-05
Si -0.439774E-04 -0.286873E-04 -0.154813E-04
Si 0.396571E-04 0.318705E-04 0.195867E-04
Forces acting on atoms (au):
Si -0.474884E-02 -0.408470E-02 -0.455213E-02
Si -0.549997E-02 -0.526093E-02 -0.496412E-02
Si 0.688597E-03 0.839797E-03 0.763085E-03
Si -0.528768E-03 -0.789515E-03 -0.843253E-03
Si 0.367060E-02 0.301672E-02 0.347906E-02
Si 0.259173E-02 0.231971E-02 0.201512E-02
Si -0.184383E-03 -0.261451E-03 -0.177284E-03
Si 0.401322E-02 0.422337E-02 0.428118E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 19.37 0.0042
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
500 0.00002 0.0 19.4 -31.15363 -31.15363 -31.15289 -31.15287 0.0000 0.0000 0.0000 0.0000
501 0.00002 0.0 19.7 -31.15364 -31.15364 -31.15289 -31.15287 0.0000 0.0000 0.0000 0.0000
502 0.00002 0.0 20.1 -31.15366 -31.15366 -31.15289 -31.15287 0.0000 0.0000 0.0000 0.0000
503 0.00002 0.0 20.5 -31.15367 -31.15367 -31.15289 -31.15287 0.0000 0.0000 0.0000 0.0000
504 0.00002 0.0 20.9 -31.15369 -31.15369 -31.15289 -31.15287 0.0000 0.0000 0.0000 0.0000
505 0.00003 0.0 21.3 -31.15370 -31.15370 -31.15289 -31.15287 0.0000 0.0000 0.0000 0.0000
506 0.00003 0.0 21.8 -31.15372 -31.15372 -31.15289 -31.15287 0.0000 0.0000 0.0000 0.0000
507 0.00003 0.0 22.2 -31.15374 -31.15374 -31.15289 -31.15287 0.0000 0.0000 0.0000 0.0000
508 0.00003 0.0 22.6 -31.15375 -31.15375 -31.15289 -31.15287 0.0000 0.0000 0.0000 0.0000
509 0.00003 0.0 23.1 -31.15377 -31.15377 -31.15289 -31.15287 0.0000 0.0000 0.0000 0.0000
510 0.00003 0.0 23.5 -31.15379 -31.15379 -31.15289 -31.15287 0.0000 0.0000 0.0000 0.0000
511 0.00003 0.0 24.0 -31.15381 -31.15381 -31.15289 -31.15287 0.0000 0.0000 0.0000 0.0000
512 0.00003 0.0 24.4 -31.15382 -31.15382 -31.15290 -31.15287 0.0000 0.0000 0.0000 0.0000
513 0.00003 0.0 24.9 -31.15384 -31.15384 -31.15290 -31.15287 0.0000 0.0000 0.0000 0.0000
514 0.00003 0.0 25.4 -31.15386 -31.15386 -31.15290 -31.15287 0.0000 0.0000 0.0000 0.0000
515 0.00003 0.0 25.8 -31.15388 -31.15388 -31.15290 -31.15287 0.0000 0.0000 0.0000 0.0000
516 0.00003 0.0 26.3 -31.15390 -31.15390 -31.15290 -31.15287 0.0000 0.0000 0.0000 0.0000
517 0.00003 0.0 26.8 -31.15392 -31.15392 -31.15290 -31.15287 0.0000 0.0000 0.0000 0.0000
518 0.00003 0.0 27.3 -31.15394 -31.15394 -31.15290 -31.15287 0.0000 0.0000 0.0000 0.0000
519 0.00003 0.0 27.8 -31.15395 -31.15395 -31.15290 -31.15287 0.0000 0.0000 0.0000 0.0000
520 0.00003 0.0 28.3 -31.15397 -31.15397 -31.15290 -31.15287 0.0000 0.0000 0.0000 0.0000
521 0.00003 0.0 28.8 -31.15399 -31.15399 -31.15290 -31.15287 0.0000 0.0000 0.0000 0.0000
522 0.00003 0.0 29.3 -31.15401 -31.15401 -31.15290 -31.15287 0.0000 0.0000 0.0000 0.0000
523 0.00003 0.0 29.8 -31.15403 -31.15403 -31.15290 -31.15287 0.0000 0.0000 0.0000 0.0000
524 0.00003 0.0 30.3 -31.15405 -31.15405 -31.15290 -31.15287 0.0000 0.0000 0.0000 0.0000
525 0.00003 0.0 30.9 -31.15407 -31.15407 -31.15290 -31.15287 0.0000 0.0000 0.0000 0.0000
526 0.00003 0.0 31.4 -31.15409 -31.15409 -31.15290 -31.15287 0.0000 0.0000 0.0000 0.0000
527 0.00003 0.0 31.9 -31.15411 -31.15411 -31.15290 -31.15287 0.0000 0.0000 0.0000 0.0000
528 0.00003 0.0 32.4 -31.15413 -31.15413 -31.15290 -31.15287 0.0000 0.0000 0.0000 0.0000
529 0.00003 0.0 32.9 -31.15415 -31.15415 -31.15290 -31.15287 0.0000 0.0000 0.0000 0.0000
530 0.00003 0.0 33.4 -31.15417 -31.15417 -31.15290 -31.15287 0.0000 0.0000 0.0000 0.0000
531 0.00004 0.0 33.9 -31.15419 -31.15419 -31.15290 -31.15287 0.0000 0.0000 0.0000 0.0000
532 0.00004 0.0 34.4 -31.15421 -31.15421 -31.15290 -31.15287 0.0000 0.0000 0.0000 0.0000
533 0.00004 0.0 34.9 -31.15423 -31.15423 -31.15290 -31.15287 0.0000 0.0000 0.0000 0.0000
534 0.00004 0.0 35.4 -31.15425 -31.15425 -31.15291 -31.15287 0.0000 0.0000 0.0000 0.0000
535 0.00004 0.0 35.9 -31.15427 -31.15427 -31.15291 -31.15287 0.0000 0.0000 0.0000 0.0000
536 0.00004 0.0 36.4 -31.15429 -31.15429 -31.15291 -31.15287 0.0000 0.0000 0.0000 0.0000
537 0.00004 0.0 36.9 -31.15431 -31.15431 -31.15291 -31.15287 0.0000 0.0000 0.0000 0.0000
538 0.00004 0.0 37.4 -31.15433 -31.15433 -31.15291 -31.15287 0.0000 0.0000 0.0000 0.0000
539 0.00004 0.0 37.9 -31.15435 -31.15435 -31.15291 -31.15287 0.0000 0.0000 0.0000 0.0000
540 0.00004 0.0 38.3 -31.15437 -31.15437 -31.15291 -31.15287 0.0000 0.0000 0.0000 0.0000
541 0.00004 0.0 38.8 -31.15439 -31.15439 -31.15291 -31.15287 0.0000 0.0000 0.0000 0.0000
542 0.00004 0.0 39.3 -31.15440 -31.15440 -31.15291 -31.15287 0.0000 0.0000 0.0000 0.0000
543 0.00004 0.0 39.7 -31.15442 -31.15442 -31.15291 -31.15287 0.0000 0.0000 0.0000 0.0000
544 0.00005 0.0 40.2 -31.15444 -31.15444 -31.15291 -31.15287 0.0000 0.0000 0.0000 0.0000
545 0.00005 0.0 40.7 -31.15446 -31.15446 -31.15291 -31.15287 0.0000 0.0000 0.0000 0.0000
546 0.00005 0.0 41.1 -31.15448 -31.15448 -31.15292 -31.15287 0.0000 0.0000 0.0000 0.0000
547 0.00005 0.0 41.6 -31.15450 -31.15450 -31.15292 -31.15287 0.0000 0.0000 0.0000 0.0000
548 0.00005 0.0 42.0 -31.15451 -31.15451 -31.15292 -31.15287 0.0000 0.0000 0.0000 0.0000
549 0.00005 0.0 42.4 -31.15453 -31.15453 -31.15292 -31.15287 0.0000 0.0000 0.0000 0.0000
550 0.00005 0.0 42.9 -31.15455 -31.15455 -31.15292 -31.15287 0.0000 0.0000 0.0000 0.0000
551 0.00005 0.0 43.3 -31.15456 -31.15456 -31.15292 -31.15287 0.0000 0.0000 0.0000 0.0000
552 0.00005 0.0 43.7 -31.15458 -31.15458 -31.15292 -31.15287 0.0000 0.0000 0.0000 0.0000
553 0.00005 0.0 44.1 -31.15460 -31.15460 -31.15292 -31.15287 0.0000 0.0000 0.0000 0.0000
554 0.00005 0.0 44.5 -31.15461 -31.15461 -31.15292 -31.15287 0.0000 0.0000 0.0000 0.0000
555 0.00005 0.0 44.9 -31.15463 -31.15463 -31.15292 -31.15287 0.0000 0.0000 0.0000 0.0000
556 0.00005 0.0 45.3 -31.15464 -31.15464 -31.15292 -31.15287 0.0000 0.0000 0.0000 0.0000
557 0.00005 0.0 45.7 -31.15466 -31.15466 -31.15292 -31.15287 0.0000 0.0000 0.0000 0.0000
558 0.00006 0.0 46.1 -31.15467 -31.15467 -31.15292 -31.15287 0.0000 0.0000 0.0000 0.0000
559 0.00006 0.0 46.4 -31.15469 -31.15469 -31.15292 -31.15287 0.0000 0.0000 0.0000 0.0000
560 0.00006 0.0 46.8 -31.15470 -31.15470 -31.15293 -31.15287 0.0000 0.0000 0.0000 0.0000
561 0.00006 0.0 47.2 -31.15472 -31.15472 -31.15293 -31.15287 0.0000 0.0000 0.0000 0.0000
562 0.00006 0.0 47.5 -31.15473 -31.15473 -31.15293 -31.15287 0.0000 0.0000 0.0000 0.0000
563 0.00006 0.0 47.9 -31.15475 -31.15475 -31.15293 -31.15287 0.0000 0.0000 0.0000 0.0000
564 0.00006 0.0 48.2 -31.15476 -31.15476 -31.15293 -31.15287 0.0000 0.0000 0.0000 0.0000
565 0.00006 0.0 48.6 -31.15477 -31.15477 -31.15293 -31.15287 0.0000 0.0000 0.0000 0.0000
566 0.00006 0.0 48.9 -31.15479 -31.15479 -31.15293 -31.15287 0.0000 0.0000 0.0000 0.0000
567 0.00006 0.0 49.2 -31.15480 -31.15480 -31.15293 -31.15287 0.0000 0.0000 0.0000 0.0000
568 0.00006 0.0 49.6 -31.15481 -31.15481 -31.15293 -31.15287 0.0000 0.0000 0.0000 0.0000
569 0.00006 0.0 49.9 -31.15482 -31.15482 -31.15293 -31.15287 0.0000 0.0000 0.0000 0.0000
570 0.00006 0.0 50.2 -31.15484 -31.15484 -31.15293 -31.15287 0.0000 0.0000 0.0000 0.0000
571 0.00006 0.0 50.5 -31.15485 -31.15485 -31.15293 -31.15287 0.0000 0.0000 0.0000 0.0000
572 0.00006 0.0 50.8 -31.15486 -31.15486 -31.15293 -31.15287 0.0000 0.0000 0.0000 0.0000
573 0.00006 0.0 51.1 -31.15487 -31.15487 -31.15293 -31.15287 0.0000 0.0000 0.0000 0.0000
574 0.00006 0.0 51.4 -31.15489 -31.15489 -31.15293 -31.15287 0.0000 0.0000 0.0000 0.0000
575 0.00006 0.0 51.7 -31.15490 -31.15490 -31.15293 -31.15287 0.0000 0.0000 0.0000 0.0000
576 0.00006 0.0 52.0 -31.15491 -31.15491 -31.15293 -31.15287 0.0000 0.0000 0.0000 0.0000
577 0.00006 0.0 52.3 -31.15492 -31.15492 -31.15293 -31.15287 0.0000 0.0000 0.0000 0.0000
578 0.00006 0.0 52.6 -31.15493 -31.15493 -31.15293 -31.15287 0.0000 0.0000 0.0000 0.0000
579 0.00006 0.0 52.9 -31.15494 -31.15494 -31.15293 -31.15287 0.0000 0.0000 0.0000 0.0000
580 0.00006 0.0 53.2 -31.15495 -31.15495 -31.15293 -31.15287 0.0000 0.0000 0.0000 0.0000
581 0.00006 0.0 53.5 -31.15497 -31.15497 -31.15293 -31.15287 0.0000 0.0000 0.0000 0.0000
582 0.00006 0.0 53.8 -31.15498 -31.15498 -31.15293 -31.15287 0.0000 0.0000 0.0000 0.0000
583 0.00006 0.0 54.1 -31.15499 -31.15499 -31.15293 -31.15287 0.0000 0.0000 0.0000 0.0000
584 0.00006 0.0 54.4 -31.15500 -31.15500 -31.15293 -31.15287 0.0000 0.0000 0.0000 0.0000
585 0.00006 0.0 54.7 -31.15501 -31.15501 -31.15293 -31.15287 0.0000 0.0000 0.0000 0.0000
586 0.00006 0.0 55.0 -31.15502 -31.15502 -31.15293 -31.15287 0.0000 0.0000 0.0000 0.0000
587 0.00006 0.0 55.3 -31.15503 -31.15503 -31.15293 -31.15287 0.0000 0.0000 0.0000 0.0000
588 0.00006 0.0 55.6 -31.15504 -31.15504 -31.15293 -31.15287 0.0000 0.0000 0.0000 0.0000
589 0.00006 0.0 55.9 -31.15506 -31.15506 -31.15293 -31.15287 0.0000 0.0000 0.0000 0.0000
590 0.00006 0.0 56.2 -31.15507 -31.15507 -31.15293 -31.15287 0.0000 0.0000 0.0000 0.0000
591 0.00006 0.0 56.5 -31.15508 -31.15508 -31.15293 -31.15287 0.0000 0.0000 0.0000 0.0000
592 0.00007 0.0 56.8 -31.15509 -31.15509 -31.15293 -31.15287 0.0000 0.0000 0.0000 0.0000
593 0.00007 0.0 57.1 -31.15510 -31.15510 -31.15293 -31.15287 0.0000 0.0000 0.0000 0.0000
594 0.00007 0.0 57.4 -31.15512 -31.15512 -31.15293 -31.15287 0.0000 0.0000 0.0000 0.0000
595 0.00007 0.0 57.7 -31.15513 -31.15513 -31.15293 -31.15287 0.0000 0.0000 0.0000 0.0000
596 0.00007 0.0 58.1 -31.15514 -31.15514 -31.15294 -31.15287 0.0000 0.0000 0.0000 0.0000
597 0.00007 0.0 58.4 -31.15515 -31.15515 -31.15294 -31.15287 0.0000 0.0000 0.0000 0.0000
598 0.00007 0.0 58.7 -31.15517 -31.15517 -31.15294 -31.15287 0.0000 0.0000 0.0000 0.0000
599 0.00007 0.0 59.1 -31.15518 -31.15518 -31.15294 -31.15287 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 = -31.15520 Hartree a.u.
kinetic energy = 12.25000 Hartree a.u.
electrostatic energy = -38.43062 Hartree a.u.
esr = 0.00000 Hartree a.u.
eself = 63.83076 Hartree a.u.
pseudopotential energy = -3.03330 Hartree a.u.
n-l pseudopotential energy = 7.53214 Hartree a.u.
exchange-correlation energy = -9.47341 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-7.28 -3.52 -3.50 -3.48 -3.40 -3.39 -3.38 1.19 1.21 1.22
1.24 1.25 1.26 3.93 3.93 3.99
Allocated memory (kb) = 8532
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.): 0.000000
Total stress (GPa)
-1.56923903 -0.00489281 -0.12883216
-0.00489281 -1.12155180 0.21431369
-0.12883270 0.21430355 -1.30498357
ATOMIC_POSITIONS
Si 0.234681E-01 -0.571449E-01 -0.962192E-01
Si -0.429435E-01 0.516961E+01 0.520484E+01
Si 0.525103E+01 0.490058E-01 0.537811E+01
Si 0.532588E+01 0.541742E+01 0.848412E-01
Si 0.269256E+01 0.264646E+01 0.258347E+01
Si 0.262353E+01 0.784807E+01 0.791486E+01
Si 0.789596E+01 0.266132E+01 0.799896E+01
Si 0.803135E+01 0.806611E+01 0.273199E+01
ATOMIC_VELOCITIES
Si -0.323634E-04 -0.416124E-04 -0.893039E-04
Si -0.836012E-04 -0.120623E-03 -0.794462E-04
Si -0.916594E-05 0.453067E-04 0.596615E-04
Si 0.406236E-04 0.688835E-04 0.483803E-04
Si 0.568119E-04 -0.389810E-05 -0.157497E-04
Si 0.402788E-05 -0.511516E-04 -0.325143E-04
Si -0.452853E-04 -0.788753E-05 0.163030E-04
Si 0.689524E-04 0.110983E-03 0.926693E-04
Forces acting on atoms (au):
Si 0.217739E-02 0.443141E-02 -0.701703E-04
Si -0.289490E-03 -0.138693E-02 0.276762E-02
Si -0.269030E-02 -0.607406E-03 0.118801E-03
Si 0.450109E-02 0.342410E-02 0.222334E-02
Si 0.297816E-03 -0.546539E-02 -0.434367E-02
Si -0.150163E-02 -0.517719E-02 -0.584629E-02
Si -0.941807E-03 0.151055E-02 0.289799E-02
Si -0.154839E-02 0.327548E-02 0.225335E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 59.44 0.0155
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
600 0.00007 0.0 59.4 -31.15520 -31.15520 -31.15294 -31.15287 0.0000 0.0000 0.0000 0.0000
601 0.00007 0.0 59.8 -31.15521 -31.15521 -31.15294 -31.15287 0.0000 0.0000 0.0000 0.0000
602 0.00007 0.0 60.2 -31.15522 -31.15522 -31.15294 -31.15287 0.0000 0.0000 0.0000 0.0000
603 0.00007 0.0 60.5 -31.15524 -31.15524 -31.15294 -31.15287 0.0000 0.0000 0.0000 0.0000
604 0.00007 0.0 60.9 -31.15525 -31.15525 -31.15294 -31.15287 0.0000 0.0000 0.0000 0.0000
605 0.00007 0.0 61.3 -31.15527 -31.15527 -31.15294 -31.15287 0.0000 0.0000 0.0000 0.0000
606 0.00007 0.0 61.7 -31.15529 -31.15529 -31.15294 -31.15287 0.0000 0.0000 0.0000 0.0000
607 0.00007 0.0 62.1 -31.15530 -31.15530 -31.15294 -31.15287 0.0000 0.0000 0.0000 0.0000
608 0.00008 0.0 62.5 -31.15532 -31.15532 -31.15294 -31.15287 0.0000 0.0000 0.0000 0.0000
609 0.00008 0.0 63.0 -31.15534 -31.15534 -31.15294 -31.15287 0.0000 0.0000 0.0000 0.0000
610 0.00008 0.0 63.4 -31.15535 -31.15535 -31.15294 -31.15287 0.0000 0.0000 0.0000 0.0000
611 0.00008 0.0 63.9 -31.15537 -31.15537 -31.15295 -31.15287 0.0000 0.0000 0.0000 0.0000
612 0.00008 0.0 64.4 -31.15539 -31.15539 -31.15295 -31.15287 0.0000 0.0000 0.0000 0.0000
613 0.00008 0.0 64.8 -31.15541 -31.15541 -31.15295 -31.15287 0.0000 0.0000 0.0000 0.0000
614 0.00008 0.0 65.3 -31.15543 -31.15543 -31.15295 -31.15287 0.0000 0.0000 0.0000 0.0000
615 0.00008 0.0 65.8 -31.15545 -31.15545 -31.15295 -31.15287 0.0000 0.0000 0.0000 0.0000
616 0.00008 0.0 66.4 -31.15547 -31.15547 -31.15295 -31.15287 0.0000 0.0000 0.0000 0.0000
617 0.00008 0.0 66.9 -31.15549 -31.15549 -31.15295 -31.15287 0.0000 0.0000 0.0000 0.0000
618 0.00008 0.0 67.5 -31.15552 -31.15552 -31.15295 -31.15287 0.0000 0.0000 0.0000 0.0000
619 0.00008 0.0 68.0 -31.15554 -31.15554 -31.15295 -31.15287 0.0000 0.0000 0.0000 0.0000
620 0.00009 0.0 68.6 -31.15556 -31.15556 -31.15295 -31.15287 0.0000 0.0000 0.0000 0.0000
621 0.00009 0.0 69.2 -31.15558 -31.15558 -31.15295 -31.15287 0.0000 0.0000 0.0000 0.0000
622 0.00009 0.0 69.8 -31.15561 -31.15561 -31.15295 -31.15287 0.0000 0.0000 0.0000 0.0000
623 0.00009 0.0 70.5 -31.15563 -31.15563 -31.15296 -31.15287 0.0000 0.0000 0.0000 0.0000
624 0.00009 0.0 71.1 -31.15566 -31.15566 -31.15296 -31.15287 0.0000 0.0000 0.0000 0.0000
625 0.00009 0.0 71.8 -31.15568 -31.15568 -31.15296 -31.15287 0.0000 0.0000 0.0000 0.0000
626 0.00009 0.0 72.5 -31.15571 -31.15571 -31.15296 -31.15287 0.0000 0.0000 0.0000 0.0000
627 0.00009 0.0 73.1 -31.15574 -31.15574 -31.15296 -31.15287 0.0000 0.0000 0.0000 0.0000
628 0.00009 0.0 73.9 -31.15577 -31.15577 -31.15296 -31.15287 0.0000 0.0000 0.0000 0.0000
629 0.00009 0.0 74.6 -31.15579 -31.15579 -31.15296 -31.15287 0.0000 0.0000 0.0000 0.0000
630 0.00009 0.0 75.3 -31.15582 -31.15582 -31.15296 -31.15287 0.0000 0.0000 0.0000 0.0000
631 0.00009 0.0 76.1 -31.15585 -31.15585 -31.15296 -31.15287 0.0000 0.0000 0.0000 0.0000
632 0.00009 0.0 76.9 -31.15588 -31.15588 -31.15296 -31.15287 0.0000 0.0000 0.0000 0.0000
633 0.00009 0.0 77.7 -31.15591 -31.15591 -31.15296 -31.15287 0.0000 0.0000 0.0000 0.0000
634 0.00009 0.0 78.5 -31.15594 -31.15594 -31.15296 -31.15287 0.0000 0.0000 0.0000 0.0000
635 0.00009 0.0 79.3 -31.15598 -31.15598 -31.15296 -31.15287 0.0000 0.0000 0.0000 0.0000
636 0.00009 0.0 80.2 -31.15601 -31.15601 -31.15296 -31.15287 0.0000 0.0000 0.0000 0.0000
637 0.00009 0.0 81.1 -31.15604 -31.15604 -31.15296 -31.15287 0.0000 0.0000 0.0000 0.0000
638 0.00009 0.0 81.9 -31.15607 -31.15607 -31.15296 -31.15287 0.0000 0.0000 0.0000 0.0000
639 0.00009 0.0 82.8 -31.15611 -31.15611 -31.15296 -31.15287 0.0000 0.0000 0.0000 0.0000
640 0.00009 0.0 83.8 -31.15614 -31.15614 -31.15296 -31.15287 0.0000 0.0000 0.0000 0.0000
641 0.00009 0.0 84.7 -31.15618 -31.15618 -31.15296 -31.15287 0.0000 0.0000 0.0000 0.0000
642 0.00009 0.0 85.6 -31.15622 -31.15622 -31.15296 -31.15287 0.0000 0.0000 0.0000 0.0000
643 0.00009 0.0 86.6 -31.15625 -31.15625 -31.15296 -31.15287 0.0000 0.0000 0.0000 0.0000
644 0.00009 0.0 87.6 -31.15629 -31.15629 -31.15296 -31.15287 0.0000 0.0000 0.0000 0.0000
645 0.00009 0.0 88.6 -31.15633 -31.15633 -31.15296 -31.15287 0.0000 0.0000 0.0000 0.0000
646 0.00009 0.0 89.6 -31.15636 -31.15636 -31.15296 -31.15287 0.0000 0.0000 0.0000 0.0000
647 0.00009 0.0 90.6 -31.15640 -31.15640 -31.15296 -31.15287 0.0000 0.0000 0.0000 0.0000
648 0.00009 0.0 91.6 -31.15644 -31.15644 -31.15296 -31.15287 0.0000 0.0000 0.0000 0.0000
649 0.00009 0.0 92.7 -31.15648 -31.15648 -31.15296 -31.15287 0.0000 0.0000 0.0000 0.0000
650 0.00009 0.0 93.7 -31.15652 -31.15652 -31.15296 -31.15287 0.0000 0.0000 0.0000 0.0000
651 0.00009 0.0 94.8 -31.15656 -31.15656 -31.15296 -31.15287 0.0000 0.0000 0.0000 0.0000
652 0.00009 0.0 95.9 -31.15660 -31.15660 -31.15296 -31.15287 0.0000 0.0000 0.0000 0.0000
653 0.00009 0.0 97.0 -31.15664 -31.15664 -31.15296 -31.15287 0.0000 0.0000 0.0000 0.0000
654 0.00009 0.0 98.1 -31.15669 -31.15669 -31.15296 -31.15287 0.0000 0.0000 0.0000 0.0000
655 0.00009 0.0 99.2 -31.15673 -31.15673 -31.15296 -31.15287 0.0000 0.0000 0.0000 0.0000
656 0.00009 0.0 100.3 -31.15677 -31.15677 -31.15296 -31.15287 0.0000 0.0000 0.0000 0.0000
657 0.00009 0.0 101.5 -31.15681 -31.15681 -31.15296 -31.15287 0.0000 0.0000 0.0000 0.0000
658 0.00009 0.0 102.6 -31.15686 -31.15686 -31.15296 -31.15287 0.0000 0.0000 0.0000 0.0000
659 0.00009 0.0 103.7 -31.15690 -31.15690 -31.15296 -31.15287 0.0000 0.0000 0.0000 0.0000
660 0.00009 0.0 104.9 -31.15695 -31.15695 -31.15296 -31.15287 0.0000 0.0000 0.0000 0.0000
661 0.00009 0.0 106.0 -31.15699 -31.15699 -31.15296 -31.15287 0.0000 0.0000 0.0000 0.0000
662 0.00009 0.0 107.2 -31.15703 -31.15703 -31.15296 -31.15287 0.0000 0.0000 0.0000 0.0000
663 0.00009 0.0 108.4 -31.15708 -31.15708 -31.15296 -31.15287 0.0000 0.0000 0.0000 0.0000
664 0.00009 0.0 109.6 -31.15712 -31.15712 -31.15296 -31.15287 0.0000 0.0000 0.0000 0.0000
665 0.00009 0.0 110.7 -31.15717 -31.15717 -31.15296 -31.15287 0.0000 0.0000 0.0000 0.0000
666 0.00009 0.0 111.9 -31.15722 -31.15722 -31.15296 -31.15287 0.0000 0.0000 0.0000 0.0000
667 0.00010 0.0 113.1 -31.15726 -31.15726 -31.15296 -31.15287 0.0000 0.0000 0.0000 0.0000
668 0.00010 0.0 114.3 -31.15731 -31.15731 -31.15296 -31.15287 0.0000 0.0000 0.0000 0.0000
669 0.00010 0.0 115.5 -31.15735 -31.15735 -31.15296 -31.15287 0.0000 0.0000 0.0000 0.0000
670 0.00010 0.0 116.7 -31.15740 -31.15740 -31.15297 -31.15287 0.0000 0.0000 0.0000 0.0000
671 0.00010 0.0 117.9 -31.15745 -31.15745 -31.15297 -31.15287 0.0000 0.0000 0.0000 0.0000
672 0.00010 0.0 119.1 -31.15749 -31.15749 -31.15297 -31.15287 0.0000 0.0000 0.0000 0.0000
673 0.00010 0.0 120.3 -31.15754 -31.15754 -31.15297 -31.15287 0.0000 0.0000 0.0000 0.0000
674 0.00010 0.0 121.5 -31.15759 -31.15759 -31.15297 -31.15287 0.0000 0.0000 0.0000 0.0000
675 0.00010 0.0 122.7 -31.15763 -31.15763 -31.15297 -31.15287 0.0000 0.0000 0.0000 0.0000
676 0.00010 0.0 123.9 -31.15768 -31.15768 -31.15297 -31.15287 0.0000 0.0000 0.0000 0.0000
677 0.00010 0.0 125.1 -31.15773 -31.15773 -31.15297 -31.15287 0.0000 0.0000 0.0000 0.0000
678 0.00011 0.0 126.4 -31.15778 -31.15778 -31.15297 -31.15287 0.0000 0.0000 0.0000 0.0000
679 0.00011 0.0 127.6 -31.15782 -31.15782 -31.15297 -31.15287 0.0000 0.0000 0.0000 0.0000
680 0.00011 0.0 128.8 -31.15787 -31.15787 -31.15298 -31.15287 0.0000 0.0000 0.0000 0.0000
681 0.00011 0.0 130.0 -31.15792 -31.15792 -31.15298 -31.15287 0.0000 0.0000 0.0000 0.0000
682 0.00011 0.0 131.2 -31.15796 -31.15796 -31.15298 -31.15287 0.0000 0.0000 0.0000 0.0000
683 0.00011 0.0 132.4 -31.15801 -31.15801 -31.15298 -31.15287 0.0000 0.0000 0.0000 0.0000
684 0.00011 0.0 133.6 -31.15806 -31.15806 -31.15298 -31.15287 0.0000 0.0000 0.0000 0.0000
685 0.00011 0.0 134.8 -31.15810 -31.15810 -31.15298 -31.15287 0.0000 0.0000 0.0000 0.0000
686 0.00012 0.0 136.0 -31.15815 -31.15815 -31.15298 -31.15287 0.0000 0.0000 0.0000 0.0000
687 0.00012 0.0 137.2 -31.15820 -31.15820 -31.15298 -31.15287 0.0000 0.0000 0.0000 0.0000
688 0.00012 0.0 138.4 -31.15824 -31.15824 -31.15299 -31.15287 0.0000 0.0000 0.0000 0.0000
689 0.00012 0.0 139.5 -31.15829 -31.15829 -31.15299 -31.15287 0.0000 0.0000 0.0000 0.0000
690 0.00012 0.0 140.7 -31.15834 -31.15834 -31.15299 -31.15287 0.0000 0.0000 0.0000 0.0000
691 0.00012 0.0 141.9 -31.15838 -31.15838 -31.15299 -31.15287 0.0000 0.0000 0.0000 0.0000
692 0.00012 0.0 143.1 -31.15843 -31.15843 -31.15299 -31.15287 0.0000 0.0000 0.0000 0.0000
693 0.00012 0.0 144.3 -31.15847 -31.15847 -31.15299 -31.15287 0.0000 0.0000 0.0000 0.0000
694 0.00012 0.0 145.4 -31.15852 -31.15852 -31.15299 -31.15287 0.0000 0.0000 0.0000 0.0000
695 0.00012 0.0 146.6 -31.15856 -31.15856 -31.15299 -31.15287 0.0000 0.0000 0.0000 0.0000
696 0.00012 0.0 147.8 -31.15861 -31.15861 -31.15299 -31.15287 0.0000 0.0000 0.0000 0.0000
697 0.00012 0.0 148.9 -31.15865 -31.15865 -31.15299 -31.15287 0.0000 0.0000 0.0000 0.0000
698 0.00012 0.0 150.1 -31.15869 -31.15869 -31.15299 -31.15287 0.0000 0.0000 0.0000 0.0000
699 0.00012 0.0 151.2 -31.15874 -31.15874 -31.15299 -31.15287 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 = -31.15878 Hartree a.u.
kinetic energy = 12.14671 Hartree a.u.
electrostatic energy = -38.36241 Hartree a.u.
esr = 0.00000 Hartree a.u.
eself = 63.83076 Hartree a.u.
pseudopotential energy = -3.02476 Hartree a.u.
n-l pseudopotential energy = 7.52182 Hartree a.u.
exchange-correlation energy = -9.44014 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-7.31 -3.56 -3.53 -3.49 -3.46 -3.42 -3.39 1.16 1.17 1.21
1.23 1.24 1.26 3.79 3.87 3.92
Allocated memory (kb) = 8532
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.): 0.000000
Total stress (GPa)
-3.11579621 0.47649603 0.07401732
0.47649603 -1.93110850 0.73774304
0.07401904 0.73771867 -2.67931899
ATOMIC_POSITIONS
Si 0.257738E-01 -0.509137E-01 -0.183574E+00
Si -0.120980E+00 0.503549E+01 0.515360E+01
Si 0.520247E+01 0.836475E-01 0.543442E+01
Si 0.540883E+01 0.552646E+01 0.158193E+00
Si 0.274978E+01 0.259060E+01 0.251803E+01
Si 0.260670E+01 0.773872E+01 0.782828E+01
Si 0.784056E+01 0.266696E+01 0.804795E+01
Si 0.808772E+01 0.820987E+01 0.284394E+01
ATOMIC_VELOCITIES
Si 0.384587E-04 0.462737E-04 -0.860873E-04
Si -0.730750E-04 -0.149218E-03 -0.338879E-04
Si -0.976210E-04 0.167670E-04 0.436177E-04
Si 0.116026E-03 0.147554E-03 0.944366E-04
Si 0.577538E-04 -0.913515E-04 -0.108220E-03
Si -0.393270E-04 -0.163198E-03 -0.124165E-03
Si -0.622026E-04 0.156055E-04 0.811183E-04
Si 0.599873E-04 0.177567E-03 0.133187E-03
Forces acting on atoms (au):
Si 0.276480E-02 0.238233E-02 -0.109451E-03
Si -0.297946E-03 -0.159135E-02 -0.125031E-03
Si -0.554770E-02 -0.271920E-02 -0.258951E-02
Si 0.197205E-02 0.306921E-02 0.115627E-02
Si 0.162172E-03 -0.858597E-03 -0.251761E-02
Si -0.207624E-02 -0.411099E-02 -0.122824E-02
Si -0.986861E-04 0.423505E-03 0.267038E-02
Si 0.307165E-02 0.341480E-02 0.276613E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 152.34 0.0630
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
700 0.00012 0.0 152.3 -31.15878 -31.15878 -31.15299 -31.15287 0.0000 0.0000 0.0000 0.0000
701 0.00012 0.0 153.5 -31.15882 -31.15882 -31.15299 -31.15287 0.0000 0.0000 0.0000 0.0000
702 0.00012 0.0 154.6 -31.15887 -31.15887 -31.15299 -31.15287 0.0000 0.0000 0.0000 0.0000
703 0.00012 0.0 155.7 -31.15891 -31.15891 -31.15299 -31.15287 0.0000 0.0000 0.0000 0.0000
704 0.00012 0.0 156.8 -31.15895 -31.15895 -31.15299 -31.15287 0.0000 0.0000 0.0000 0.0000
705 0.00012 0.0 157.9 -31.15899 -31.15899 -31.15299 -31.15287 0.0000 0.0000 0.0000 0.0000
706 0.00012 0.0 159.0 -31.15903 -31.15903 -31.15299 -31.15287 0.0000 0.0000 0.0000 0.0000
707 0.00012 0.0 160.1 -31.15907 -31.15907 -31.15299 -31.15287 0.0000 0.0000 0.0000 0.0000
708 0.00012 0.0 161.1 -31.15911 -31.15911 -31.15299 -31.15287 0.0000 0.0000 0.0000 0.0000
709 0.00012 0.0 162.2 -31.15915 -31.15915 -31.15299 -31.15287 0.0000 0.0000 0.0000 0.0000
710 0.00012 0.0 163.2 -31.15919 -31.15919 -31.15299 -31.15287 0.0000 0.0000 0.0000 0.0000
711 0.00012 0.0 164.3 -31.15923 -31.15923 -31.15299 -31.15287 0.0000 0.0000 0.0000 0.0000
712 0.00012 0.0 165.3 -31.15927 -31.15927 -31.15299 -31.15287 0.0000 0.0000 0.0000 0.0000
713 0.00012 0.0 166.3 -31.15931 -31.15931 -31.15299 -31.15287 0.0000 0.0000 0.0000 0.0000
714 0.00012 0.0 167.3 -31.15935 -31.15935 -31.15299 -31.15287 0.0000 0.0000 0.0000 0.0000
715 0.00012 0.0 168.3 -31.15939 -31.15939 -31.15299 -31.15287 0.0000 0.0000 0.0000 0.0000
716 0.00012 0.0 169.3 -31.15942 -31.15942 -31.15299 -31.15287 0.0000 0.0000 0.0000 0.0000
717 0.00012 0.0 170.2 -31.15946 -31.15946 -31.15299 -31.15287 0.0000 0.0000 0.0000 0.0000
718 0.00012 0.0 171.2 -31.15949 -31.15949 -31.15299 -31.15287 0.0000 0.0000 0.0000 0.0000
719 0.00012 0.0 172.1 -31.15953 -31.15953 -31.15299 -31.15287 0.0000 0.0000 0.0000 0.0000
720 0.00012 0.0 173.0 -31.15957 -31.15957 -31.15299 -31.15287 0.0000 0.0000 0.0000 0.0000
721 0.00012 0.0 173.9 -31.15960 -31.15960 -31.15299 -31.15287 0.0000 0.0000 0.0000 0.0000
722 0.00012 0.0 174.8 -31.15963 -31.15963 -31.15299 -31.15287 0.0000 0.0000 0.0000 0.0000
723 0.00012 0.0 175.7 -31.15967 -31.15967 -31.15299 -31.15287 0.0000 0.0000 0.0000 0.0000
724 0.00012 0.0 176.5 -31.15970 -31.15970 -31.15299 -31.15287 0.0000 0.0000 0.0000 0.0000
725 0.00012 0.0 177.4 -31.15973 -31.15973 -31.15299 -31.15287 0.0000 0.0000 0.0000 0.0000
726 0.00012 0.0 178.2 -31.15977 -31.15977 -31.15299 -31.15287 0.0000 0.0000 0.0000 0.0000
727 0.00013 0.0 179.0 -31.15980 -31.15980 -31.15299 -31.15287 0.0000 0.0000 0.0000 0.0000
728 0.00013 0.0 179.8 -31.15983 -31.15983 -31.15299 -31.15287 0.0000 0.0000 0.0000 0.0000
729 0.00013 0.0 180.6 -31.15986 -31.15986 -31.15299 -31.15287 0.0000 0.0000 0.0000 0.0000
730 0.00013 0.0 181.4 -31.15989 -31.15989 -31.15300 -31.15287 0.0000 0.0000 0.0000 0.0000
731 0.00013 0.0 182.2 -31.15992 -31.15992 -31.15300 -31.15287 0.0000 0.0000 0.0000 0.0000
732 0.00013 0.0 182.9 -31.15995 -31.15995 -31.15300 -31.15287 0.0000 0.0000 0.0000 0.0000
733 0.00013 0.0 183.7 -31.15998 -31.15998 -31.15300 -31.15287 0.0000 0.0000 0.0000 0.0000
734 0.00013 0.0 184.4 -31.16001 -31.16001 -31.15300 -31.15287 0.0000 0.0000 0.0000 0.0000
735 0.00013 0.0 185.1 -31.16003 -31.16003 -31.15300 -31.15287 0.0000 0.0000 0.0000 0.0000
736 0.00013 0.0 185.8 -31.16006 -31.16006 -31.15300 -31.15287 0.0000 0.0000 0.0000 0.0000
737 0.00013 0.0 186.5 -31.16009 -31.16009 -31.15300 -31.15287 0.0000 0.0000 0.0000 0.0000
738 0.00013 0.0 187.2 -31.16011 -31.16011 -31.15300 -31.15287 0.0000 0.0000 0.0000 0.0000
739 0.00014 0.0 187.8 -31.16014 -31.16014 -31.15300 -31.15287 0.0000 0.0000 0.0000 0.0000
740 0.00014 0.0 188.5 -31.16017 -31.16017 -31.15300 -31.15287 0.0000 0.0000 0.0000 0.0000
741 0.00014 0.0 189.1 -31.16019 -31.16019 -31.15301 -31.15287 0.0000 0.0000 0.0000 0.0000
742 0.00014 0.0 189.7 -31.16022 -31.16022 -31.15301 -31.15287 0.0000 0.0000 0.0000 0.0000
743 0.00014 0.0 190.3 -31.16024 -31.16024 -31.15301 -31.15287 0.0000 0.0000 0.0000 0.0000
744 0.00014 0.0 190.9 -31.16026 -31.16026 -31.15301 -31.15287 0.0000 0.0000 0.0000 0.0000
745 0.00014 0.0 191.5 -31.16029 -31.16029 -31.15301 -31.15287 0.0000 0.0000 0.0000 0.0000
746 0.00014 0.0 192.1 -31.16031 -31.16031 -31.15301 -31.15287 0.0000 0.0000 0.0000 0.0000
747 0.00014 0.0 192.7 -31.16033 -31.16033 -31.15301 -31.15287 0.0000 0.0000 0.0000 0.0000
748 0.00014 0.0 193.2 -31.16035 -31.16035 -31.15301 -31.15287 0.0000 0.0000 0.0000 0.0000
749 0.00014 0.0 193.8 -31.16038 -31.16038 -31.15301 -31.15287 0.0000 0.0000 0.0000 0.0000
750 0.00014 0.0 194.4 -31.16040 -31.16040 -31.15301 -31.15287 0.0000 0.0000 0.0000 0.0000
751 0.00014 0.0 194.9 -31.16042 -31.16042 -31.15301 -31.15287 0.0000 0.0000 0.0000 0.0000
752 0.00014 0.0 195.4 -31.16044 -31.16044 -31.15301 -31.15287 0.0000 0.0000 0.0000 0.0000
753 0.00014 0.0 195.9 -31.16046 -31.16046 -31.15301 -31.15287 0.0000 0.0000 0.0000 0.0000
754 0.00014 0.0 196.5 -31.16048 -31.16048 -31.15301 -31.15287 0.0000 0.0000 0.0000 0.0000
755 0.00014 0.0 197.0 -31.16050 -31.16050 -31.15301 -31.15287 0.0000 0.0000 0.0000 0.0000
756 0.00014 0.0 197.5 -31.16052 -31.16052 -31.15301 -31.15287 0.0000 0.0000 0.0000 0.0000
757 0.00014 0.0 197.9 -31.16053 -31.16053 -31.15301 -31.15287 0.0000 0.0000 0.0000 0.0000
758 0.00014 0.0 198.4 -31.16055 -31.16055 -31.15301 -31.15287 0.0000 0.0000 0.0000 0.0000
759 0.00014 0.0 198.9 -31.16057 -31.16057 -31.15301 -31.15287 0.0000 0.0000 0.0000 0.0000
760 0.00014 0.0 199.4 -31.16059 -31.16059 -31.15301 -31.15287 0.0000 0.0000 0.0000 0.0000
761 0.00014 0.0 199.8 -31.16060 -31.16060 -31.15301 -31.15287 0.0000 0.0000 0.0000 0.0000
762 0.00014 0.0 200.3 -31.16062 -31.16062 -31.15301 -31.15287 0.0000 0.0000 0.0000 0.0000
763 0.00014 0.0 200.7 -31.16064 -31.16064 -31.15301 -31.15287 0.0000 0.0000 0.0000 0.0000
764 0.00014 0.0 201.2 -31.16065 -31.16065 -31.15301 -31.15287 0.0000 0.0000 0.0000 0.0000
765 0.00014 0.0 201.6 -31.16067 -31.16067 -31.15301 -31.15287 0.0000 0.0000 0.0000 0.0000
766 0.00014 0.0 202.0 -31.16068 -31.16068 -31.15301 -31.15287 0.0000 0.0000 0.0000 0.0000
767 0.00014 0.0 202.4 -31.16070 -31.16070 -31.15301 -31.15287 0.0000 0.0000 0.0000 0.0000
768 0.00014 0.0 202.8 -31.16071 -31.16071 -31.15301 -31.15287 0.0000 0.0000 0.0000 0.0000
769 0.00014 0.0 203.2 -31.16073 -31.16073 -31.15301 -31.15287 0.0000 0.0000 0.0000 0.0000
770 0.00014 0.0 203.6 -31.16074 -31.16074 -31.15301 -31.15287 0.0000 0.0000 0.0000 0.0000
771 0.00014 0.0 204.0 -31.16076 -31.16076 -31.15301 -31.15287 0.0000 0.0000 0.0000 0.0000
772 0.00014 0.0 204.4 -31.16077 -31.16077 -31.15301 -31.15287 0.0000 0.0000 0.0000 0.0000
773 0.00014 0.0 204.7 -31.16079 -31.16079 -31.15301 -31.15287 0.0000 0.0000 0.0000 0.0000
774 0.00014 0.0 205.1 -31.16080 -31.16080 -31.15301 -31.15287 0.0000 0.0000 0.0000 0.0000
775 0.00014 0.0 205.4 -31.16081 -31.16081 -31.15301 -31.15287 0.0000 0.0000 0.0000 0.0000
776 0.00014 0.0 205.8 -31.16083 -31.16083 -31.15301 -31.15287 0.0000 0.0000 0.0000 0.0000
777 0.00014 0.0 206.1 -31.16084 -31.16084 -31.15301 -31.15287 0.0000 0.0000 0.0000 0.0000
778 0.00014 0.0 206.4 -31.16085 -31.16085 -31.15301 -31.15287 0.0000 0.0000 0.0000 0.0000
779 0.00014 0.0 206.7 -31.16086 -31.16086 -31.15301 -31.15287 0.0000 0.0000 0.0000 0.0000
780 0.00014 0.0 207.1 -31.16087 -31.16087 -31.15301 -31.15287 0.0000 0.0000 0.0000 0.0000
781 0.00014 0.0 207.4 -31.16089 -31.16089 -31.15301 -31.15287 0.0000 0.0000 0.0000 0.0000
782 0.00014 0.0 207.7 -31.16090 -31.16090 -31.15301 -31.15287 0.0000 0.0000 0.0000 0.0000
783 0.00014 0.0 208.0 -31.16091 -31.16091 -31.15301 -31.15287 0.0000 0.0000 0.0000 0.0000
784 0.00014 0.0 208.3 -31.16092 -31.16092 -31.15301 -31.15287 0.0000 0.0000 0.0000 0.0000
785 0.00014 0.0 208.6 -31.16093 -31.16093 -31.15301 -31.15287 0.0000 0.0000 0.0000 0.0000
786 0.00014 0.0 208.8 -31.16094 -31.16094 -31.15301 -31.15287 0.0000 0.0000 0.0000 0.0000
787 0.00014 0.0 209.1 -31.16096 -31.16096 -31.15301 -31.15287 0.0000 0.0000 0.0000 0.0000
788 0.00014 0.0 209.4 -31.16097 -31.16097 -31.15301 -31.15287 0.0000 0.0000 0.0000 0.0000
789 0.00014 0.0 209.7 -31.16098 -31.16098 -31.15301 -31.15287 0.0000 0.0000 0.0000 0.0000
790 0.00014 0.0 209.9 -31.16099 -31.16099 -31.15301 -31.15287 0.0000 0.0000 0.0000 0.0000
791 0.00014 0.0 210.2 -31.16100 -31.16100 -31.15301 -31.15287 0.0000 0.0000 0.0000 0.0000
792 0.00014 0.0 210.5 -31.16101 -31.16101 -31.15301 -31.15287 0.0000 0.0000 0.0000 0.0000
793 0.00015 0.0 210.8 -31.16102 -31.16102 -31.15301 -31.15287 0.0000 0.0000 0.0000 0.0000
794 0.00015 0.0 211.0 -31.16103 -31.16103 -31.15301 -31.15287 0.0000 0.0000 0.0000 0.0000
795 0.00015 0.0 211.3 -31.16104 -31.16104 -31.15301 -31.15287 0.0000 0.0000 0.0000 0.0000
796 0.00015 0.0 211.6 -31.16106 -31.16106 -31.15302 -31.15287 0.0000 0.0000 0.0000 0.0000
797 0.00015 0.0 211.8 -31.16107 -31.16107 -31.15302 -31.15287 0.0000 0.0000 0.0000 0.0000
798 0.00015 0.0 212.1 -31.16108 -31.16108 -31.15302 -31.15287 0.0000 0.0000 0.0000 0.0000
799 0.00015 0.0 212.4 -31.16109 -31.16109 -31.15302 -31.15287 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 = -31.16110 Hartree a.u.
kinetic energy = 11.97635 Hartree a.u.
electrostatic energy = -38.24966 Hartree a.u.
esr = 0.00000 Hartree a.u.
eself = 63.83076 Hartree a.u.
pseudopotential energy = -3.01185 Hartree a.u.
n-l pseudopotential energy = 7.50897 Hartree a.u.
exchange-correlation energy = -9.38490 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-7.34 -3.67 -3.57 -3.50 -3.46 -3.42 -3.39 1.13 1.18 1.19
1.23 1.26 1.28 3.51 3.79 3.88
Allocated memory (kb) = 8532
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.): 0.000000
Total stress (GPa)
-5.21914353 1.36337722 0.83789356
1.36337722 -3.49036519 1.23121274
0.83790095 1.23118275 -5.15374065
ATOMIC_POSITIONS
Si 0.748364E-01 -0.324019E-02 -0.273528E+00
Si -0.203377E+00 0.487850E+01 0.510348E+01
Si 0.505827E+01 0.690169E-01 0.544490E+01
Si 0.553205E+01 0.568851E+01 0.250737E+00
Si 0.280406E+01 0.252119E+01 0.240933E+01
Si 0.255331E+01 0.755963E+01 0.772142E+01
Si 0.777629E+01 0.267467E+01 0.813554E+01
Si 0.820540E+01 0.841257E+01 0.300898E+01
ATOMIC_VELOCITIES
Si 0.447103E-04 0.307908E-04 -0.968067E-04
Si -0.919969E-04 -0.153659E-03 -0.709726E-04
Si -0.178998E-03 -0.480753E-04 -0.249539E-04
Si 0.123630E-03 0.160261E-03 0.805883E-04
Si 0.393629E-04 -0.256195E-04 -0.914096E-04
Si -0.612523E-04 -0.169889E-03 -0.664038E-04
Si -0.712971E-04 -0.124092E-04 0.698026E-04
Si 0.195840E-03 0.218600E-03 0.200156E-03
Forces acting on atoms (au):
Si -0.171436E-02 -0.323878E-02 -0.109338E-02
Si -0.152808E-03 0.170587E-02 -0.145958E-02
Si -0.210294E-02 -0.340357E-02 -0.329027E-02
Si -0.152822E-03 -0.195027E-02 -0.176952E-02
Si -0.344088E-02 0.568689E-02 0.272449E-02
Si -0.274999E-03 0.354147E-02 0.579325E-02
Si -0.152972E-02 -0.323780E-02 -0.473414E-02
Si 0.935702E-02 0.883745E-03 0.381191E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 212.66 0.1844
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
800 0.00015 0.0 212.7 -31.16110 -31.16110 -31.15302 -31.15287 0.0000 0.0000 0.0000 0.0000
801 0.00015 0.0 212.9 -31.16111 -31.16111 -31.15302 -31.15287 0.0000 0.0000 0.0000 0.0000
802 0.00015 0.0 213.2 -31.16112 -31.16112 -31.15302 -31.15287 0.0000 0.0000 0.0000 0.0000
803 0.00015 0.0 213.5 -31.16113 -31.16113 -31.15302 -31.15287 0.0000 0.0000 0.0000 0.0000
804 0.00015 0.0 213.8 -31.16115 -31.16115 -31.15302 -31.15287 0.0000 0.0000 0.0000 0.0000
805 0.00015 0.0 214.1 -31.16116 -31.16116 -31.15302 -31.15287 0.0000 0.0000 0.0000 0.0000
806 0.00015 0.0 214.4 -31.16117 -31.16117 -31.15302 -31.15287 0.0000 0.0000 0.0000 0.0000
807 0.00015 0.0 214.7 -31.16118 -31.16118 -31.15302 -31.15287 0.0000 0.0000 0.0000 0.0000
808 0.00015 0.0 215.0 -31.16119 -31.16119 -31.15302 -31.15287 0.0000 0.0000 0.0000 0.0000
809 0.00015 0.0 215.3 -31.16121 -31.16121 -31.15302 -31.15287 0.0000 0.0000 0.0000 0.0000
810 0.00015 0.0 215.7 -31.16122 -31.16122 -31.15302 -31.15287 0.0000 0.0000 0.0000 0.0000
811 0.00016 0.0 216.0 -31.16123 -31.16123 -31.15302 -31.15287 0.0000 0.0000 0.0000 0.0000
812 0.00016 0.0 216.3 -31.16124 -31.16124 -31.15302 -31.15287 0.0000 0.0000 0.0000 0.0000
813 0.00016 0.0 216.7 -31.16126 -31.16126 -31.15302 -31.15287 0.0000 0.0000 0.0000 0.0000
814 0.00016 0.0 217.0 -31.16127 -31.16127 -31.15302 -31.15287 0.0000 0.0000 0.0000 0.0000
815 0.00016 0.0 217.4 -31.16129 -31.16129 -31.15303 -31.15287 0.0000 0.0000 0.0000 0.0000
816 0.00016 0.0 217.8 -31.16130 -31.16130 -31.15303 -31.15287 0.0000 0.0000 0.0000 0.0000
817 0.00016 0.0 218.2 -31.16132 -31.16132 -31.15303 -31.15287 0.0000 0.0000 0.0000 0.0000
818 0.00016 0.0 218.6 -31.16133 -31.16133 -31.15303 -31.15287 0.0000 0.0000 0.0000 0.0000
819 0.00016 0.0 219.0 -31.16135 -31.16135 -31.15303 -31.15287 0.0000 0.0000 0.0000 0.0000
820 0.00016 0.0 219.4 -31.16136 -31.16136 -31.15303 -31.15287 0.0000 0.0000 0.0000 0.0000
821 0.00016 0.0 219.8 -31.16138 -31.16138 -31.15303 -31.15287 0.0000 0.0000 0.0000 0.0000
822 0.00016 0.0 220.2 -31.16140 -31.16140 -31.15303 -31.15287 0.0000 0.0000 0.0000 0.0000
823 0.00016 0.0 220.7 -31.16142 -31.16142 -31.15303 -31.15287 0.0000 0.0000 0.0000 0.0000
824 0.00016 0.0 221.2 -31.16144 -31.16144 -31.15303 -31.15287 0.0000 0.0000 0.0000 0.0000
825 0.00016 0.0 221.6 -31.16145 -31.16145 -31.15303 -31.15287 0.0000 0.0000 0.0000 0.0000
826 0.00016 0.0 222.1 -31.16147 -31.16147 -31.15303 -31.15287 0.0000 0.0000 0.0000 0.0000
827 0.00017 0.0 222.6 -31.16150 -31.16150 -31.15303 -31.15287 0.0000 0.0000 0.0000 0.0000
828 0.00017 0.0 223.2 -31.16152 -31.16152 -31.15304 -31.15287 0.0000 0.0000 0.0000 0.0000
829 0.00017 0.0 223.7 -31.16154 -31.16154 -31.15304 -31.15287 0.0000 0.0000 0.0000 0.0000
830 0.00017 0.0 224.3 -31.16156 -31.16156 -31.15304 -31.15287 0.0000 0.0000 0.0000 0.0000
831 0.00017 0.0 224.8 -31.16158 -31.16158 -31.15304 -31.15287 0.0000 0.0000 0.0000 0.0000
832 0.00017 0.0 225.4 -31.16161 -31.16161 -31.15304 -31.15287 0.0000 0.0000 0.0000 0.0000
833 0.00018 0.0 226.0 -31.16163 -31.16163 -31.15304 -31.15287 0.0000 0.0000 0.0000 0.0000
834 0.00018 0.0 226.7 -31.16166 -31.16166 -31.15305 -31.15287 0.0000 0.0000 0.0000 0.0000
835 0.00018 0.0 227.3 -31.16169 -31.16169 -31.15305 -31.15287 0.0000 0.0000 0.0000 0.0000
836 0.00018 0.0 228.0 -31.16172 -31.16172 -31.15305 -31.15287 0.0000 0.0000 0.0000 0.0000
837 0.00018 0.0 228.7 -31.16174 -31.16174 -31.15305 -31.15287 0.0000 0.0000 0.0000 0.0000
838 0.00019 0.0 229.4 -31.16178 -31.16178 -31.15306 -31.15287 0.0000 0.0000 0.0000 0.0000
839 0.00019 0.0 230.2 -31.16181 -31.16181 -31.15306 -31.15287 0.0000 0.0000 0.0000 0.0000
840 0.00019 0.0 231.0 -31.16184 -31.16184 -31.15306 -31.15287 0.0000 0.0000 0.0000 0.0000
841 0.00020 0.0 231.8 -31.16187 -31.16187 -31.15306 -31.15287 0.0000 0.0000 0.0000 0.0000
842 0.00020 0.0 232.6 -31.16191 -31.16191 -31.15307 -31.15287 0.0000 0.0000 0.0000 0.0000
843 0.00020 0.0 233.5 -31.16194 -31.16194 -31.15307 -31.15287 0.0000 0.0000 0.0000 0.0000
844 0.00020 0.0 234.4 -31.16198 -31.16198 -31.15307 -31.15287 0.0000 0.0000 0.0000 0.0000
845 0.00021 0.0 235.4 -31.16202 -31.16202 -31.15308 -31.15287 0.0000 0.0000 0.0000 0.0000
846 0.00021 0.0 236.4 -31.16206 -31.16206 -31.15308 -31.15287 0.0000 0.0000 0.0000 0.0000
847 0.00021 0.0 237.4 -31.16210 -31.16210 -31.15308 -31.15287 0.0000 0.0000 0.0000 0.0000
848 0.00022 0.0 238.4 -31.16215 -31.16215 -31.15309 -31.15287 0.0000 0.0000 0.0000 0.0000
849 0.00022 0.0 239.5 -31.16219 -31.16219 -31.15309 -31.15287 0.0000 0.0000 0.0000 0.0000
850 0.00023 0.0 240.7 -31.16224 -31.16224 -31.15309 -31.15287 0.0000 0.0000 0.0000 0.0000
851 0.00023 0.0 241.9 -31.16229 -31.16229 -31.15310 -31.15287 0.0000 0.0000 0.0000 0.0000
852 0.00023 0.0 243.1 -31.16234 -31.16234 -31.15310 -31.15287 0.0000 0.0000 0.0000 0.0000
853 0.00024 0.0 244.4 -31.16239 -31.16239 -31.15310 -31.15287 0.0000 0.0000 0.0000 0.0000
854 0.00024 0.0 245.8 -31.16245 -31.16245 -31.15311 -31.15287 0.0000 0.0000 0.0000 0.0000
855 0.00024 0.0 247.1 -31.16250 -31.16250 -31.15311 -31.15287 0.0000 0.0000 0.0000 0.0000
856 0.00025 0.0 248.6 -31.16256 -31.16256 -31.15312 -31.15287 0.0000 0.0000 0.0000 0.0000
857 0.00025 0.0 250.1 -31.16262 -31.16262 -31.15312 -31.15287 0.0000 0.0000 0.0000 0.0000
858 0.00026 0.0 251.6 -31.16269 -31.16269 -31.15312 -31.15287 0.0000 0.0000 0.0000 0.0000
859 0.00026 0.0 253.2 -31.16275 -31.16275 -31.15313 -31.15287 0.0000 0.0000 0.0000 0.0000
860 0.00026 0.0 254.9 -31.16282 -31.16282 -31.15313 -31.15287 0.0000 0.0000 0.0000 0.0000
861 0.00027 0.0 256.7 -31.16289 -31.16289 -31.15314 -31.15287 0.0000 0.0000 0.0000 0.0000
862 0.00027 0.0 258.5 -31.16296 -31.16296 -31.15314 -31.15287 0.0000 0.0000 0.0000 0.0000
863 0.00028 0.0 260.3 -31.16304 -31.16304 -31.15315 -31.15287 0.0000 0.0000 0.0000 0.0000
864 0.00028 0.0 262.3 -31.16312 -31.16312 -31.15315 -31.15287 0.0000 0.0000 0.0000 0.0000
865 0.00029 0.0 264.3 -31.16320 -31.16320 -31.15316 -31.15287 0.0000 0.0000 0.0000 0.0000
866 0.00029 0.0 266.4 -31.16328 -31.16328 -31.15316 -31.15287 0.0000 0.0000 0.0000 0.0000
867 0.00030 0.0 268.5 -31.16337 -31.16337 -31.15317 -31.15287 0.0000 0.0000 0.0000 0.0000
868 0.00030 0.0 270.8 -31.16346 -31.16346 -31.15317 -31.15287 0.0000 0.0000 0.0000 0.0000
869 0.00031 0.0 273.1 -31.16355 -31.16355 -31.15318 -31.15287 0.0000 0.0000 0.0000 0.0000
870 0.00031 0.0 275.5 -31.16365 -31.16365 -31.15318 -31.15287 0.0000 0.0000 0.0000 0.0000
871 0.00032 0.0 278.0 -31.16375 -31.16375 -31.15319 -31.15287 0.0000 0.0000 0.0000 0.0000
872 0.00033 0.0 280.6 -31.16386 -31.16386 -31.15319 -31.15287 0.0000 0.0000 0.0000 0.0000
873 0.00033 0.0 283.2 -31.16396 -31.16396 -31.15320 -31.15287 0.0000 0.0000 0.0000 0.0000
874 0.00034 0.0 286.0 -31.16408 -31.16408 -31.15321 -31.15287 0.0000 0.0000 0.0000 0.0000
875 0.00035 0.0 288.8 -31.16419 -31.16419 -31.15321 -31.15287 0.0000 0.0000 0.0000 0.0000
876 0.00035 0.0 291.8 -31.16431 -31.16431 -31.15322 -31.15287 0.0000 0.0000 0.0000 0.0000
877 0.00036 0.0 294.8 -31.16443 -31.16443 -31.15323 -31.15287 0.0000 0.0000 0.0000 0.0000
878 0.00037 0.0 298.0 -31.16456 -31.16456 -31.15324 -31.15287 0.0000 0.0000 0.0000 0.0000
879 0.00038 0.0 301.3 -31.16469 -31.16469 -31.15324 -31.15287 0.0000 0.0000 0.0000 0.0000
880 0.00038 0.0 304.7 -31.16483 -31.16483 -31.15325 -31.15287 0.0000 0.0000 0.0000 0.0000
881 0.00039 0.0 308.2 -31.16497 -31.16497 -31.15326 -31.15287 0.0000 0.0000 0.0000 0.0000
882 0.00040 0.0 311.8 -31.16512 -31.16512 -31.15327 -31.15287 0.0000 0.0000 0.0000 0.0000
883 0.00041 0.0 315.5 -31.16527 -31.16527 -31.15328 -31.15287 0.0000 0.0000 0.0000 0.0000
884 0.00042 0.0 319.4 -31.16542 -31.16542 -31.15329 -31.15287 0.0000 0.0000 0.0000 0.0000
885 0.00043 0.0 323.4 -31.16559 -31.16559 -31.15330 -31.15287 0.0000 0.0000 0.0000 0.0000
886 0.00044 0.0 327.5 -31.16575 -31.16575 -31.15331 -31.15287 0.0000 0.0000 0.0000 0.0000
887 0.00045 0.0 331.8 -31.16592 -31.16592 -31.15332 -31.15287 0.0000 0.0000 0.0000 0.0000
888 0.00046 0.0 336.2 -31.16610 -31.16610 -31.15333 -31.15287 0.0000 0.0000 0.0000 0.0000
889 0.00047 0.0 340.8 -31.16629 -31.16629 -31.15334 -31.15287 0.0000 0.0000 0.0000 0.0000
890 0.00048 0.0 345.5 -31.16648 -31.16648 -31.15335 -31.15287 0.0000 0.0000 0.0000 0.0000
891 0.00049 0.0 350.4 -31.16667 -31.16667 -31.15336 -31.15287 0.0000 0.0000 0.0000 0.0000
892 0.00050 0.0 355.4 -31.16687 -31.16687 -31.15337 -31.15287 0.0000 0.0000 0.0000 0.0000
893 0.00051 0.0 360.6 -31.16708 -31.16708 -31.15338 -31.15287 0.0000 0.0000 0.0000 0.0000
894 0.00052 0.0 366.0 -31.16730 -31.16730 -31.15339 -31.15287 0.0000 0.0000 0.0000 0.0000
895 0.00053 0.0 371.6 -31.16752 -31.16752 -31.15340 -31.15287 0.0000 0.0000 0.0000 0.0000
896 0.00055 0.0 377.3 -31.16775 -31.16775 -31.15341 -31.15287 0.0000 0.0000 0.0000 0.0000
897 0.00056 0.0 383.3 -31.16799 -31.16799 -31.15343 -31.15287 0.0000 0.0000 0.0000 0.0000
898 0.00057 0.0 389.4 -31.16824 -31.16824 -31.15344 -31.15287 0.0000 0.0000 0.0000 0.0000
899 0.00058 0.0 395.7 -31.16849 -31.16849 -31.15345 -31.15287 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 = -31.16875 Hartree a.u.
kinetic energy = 11.73495 Hartree a.u.
electrostatic energy = -38.11255 Hartree a.u.
esr = 0.00000 Hartree a.u.
eself = 63.83076 Hartree a.u.
pseudopotential energy = -3.00499 Hartree a.u.
n-l pseudopotential energy = 7.52617 Hartree a.u.
exchange-correlation energy = -9.31232 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-7.38 -3.75 -3.66 -3.58 -3.50 -3.40 -3.24 1.04 1.18 1.22
1.25 1.29 1.34 3.33 3.61 3.77
Allocated memory (kb) = 8532
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.): 0.000000
Total stress (GPa)
-7.34226021 1.60563197 2.04716086
1.60563197 -6.11155208 1.51863458
2.04714364 1.51860868 -7.31500741
ATOMIC_POSITIONS
Si 0.923680E-01 -0.167034E-01 -0.389679E+00
Si -0.278486E+00 0.475371E+01 0.503893E+01
Si 0.486874E+01 -0.145000E-01 0.539193E+01
Si 0.566110E+01 0.580409E+01 0.320438E+00
Si 0.277645E+01 0.254328E+01 0.234232E+01
Si 0.248697E+01 0.744720E+01 0.770951E+01
Si 0.768934E+01 0.262508E+01 0.812453E+01
Si 0.850437E+01 0.865868E+01 0.326287E+01
ATOMIC_VELOCITIES
Si -0.227322E-04 -0.762200E-04 -0.147669E-03
Si -0.447727E-04 -0.909927E-04 -0.430501E-04
Si -0.194831E-03 -0.127377E-03 -0.828086E-04
Si 0.143651E-03 0.318810E-04 0.708349E-04
Si -0.133497E-03 0.581330E-04 -0.406062E-04
Si -0.819155E-04 -0.298874E-04 0.294896E-04
Si -0.931266E-04 -0.874015E-04 -0.130434E-03
Si 0.427223E-03 0.321865E-03 0.344243E-03
Forces acting on atoms (au):
Si -0.588945E-02 -0.917245E-02 -0.456509E-02
Si 0.269176E-02 0.228357E-02 0.194474E-02
Si -0.471738E-03 -0.624389E-02 -0.404473E-02
Si 0.260388E-02 -0.146020E-01 0.177782E-02
Si -0.150005E-01 0.240843E-02 0.404140E-02
Si -0.403976E-02 0.116067E-01 0.113371E-02
Si 0.192642E-02 -0.320774E-02 -0.163797E-01
Si 0.180049E-01 0.168689E-01 0.159631E-01
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 402.23 0.3788
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
900 0.00059 0.0 402.2 -31.16875 -31.16875 -31.15346 -31.15287 0.0000 0.0000 0.0000 0.0000
901 0.00061 0.0 409.0 -31.16902 -31.16902 -31.15348 -31.15287 0.0000 0.0000 0.0000 0.0000
902 0.00062 0.0 415.9 -31.16930 -31.16930 -31.15349 -31.15287 0.0000 0.0000 0.0000 0.0000
903 0.00063 0.0 423.1 -31.16958 -31.16958 -31.15350 -31.15287 0.0000 0.0000 0.0000 0.0000
904 0.00065 0.0 430.5 -31.16988 -31.16988 -31.15352 -31.15287 0.0000 0.0000 0.0000 0.0000
905 0.00066 0.0 438.2 -31.17018 -31.17018 -31.15353 -31.15287 0.0000 0.0000 0.0000 0.0000
906 0.00067 0.0 446.1 -31.17049 -31.17049 -31.15354 -31.15287 0.0000 0.0000 0.0000 0.0000
907 0.00069 0.0 454.2 -31.17082 -31.17082 -31.15356 -31.15287 0.0000 0.0000 0.0000 0.0000
908 0.00070 0.0 462.6 -31.17115 -31.17115 -31.15357 -31.15287 0.0000 0.0000 0.0000 0.0000
909 0.00072 0.0 471.3 -31.17149 -31.17149 -31.15359 -31.15287 0.0000 0.0000 0.0000 0.0000
910 0.00073 0.0 480.2 -31.17185 -31.17185 -31.15360 -31.15287 0.0000 0.0000 0.0000 0.0000
911 0.00075 0.0 489.4 -31.17221 -31.17221 -31.15361 -31.15287 0.0000 0.0000 0.0000 0.0000
912 0.00076 0.0 498.9 -31.17259 -31.17259 -31.15363 -31.15287 0.0000 0.0000 0.0000 0.0000
913 0.00078 0.0 508.7 -31.17298 -31.17298 -31.15365 -31.15287 0.0000 0.0000 0.0000 0.0000
914 0.00079 0.0 518.7 -31.17337 -31.17337 -31.15366 -31.15287 0.0000 0.0000 0.0000 0.0000
915 0.00081 0.0 529.1 -31.17379 -31.17379 -31.15368 -31.15287 0.0000 0.0000 0.0000 0.0000
916 0.00083 0.0 539.8 -31.17421 -31.17421 -31.15369 -31.15287 0.0000 0.0000 0.0000 0.0000
917 0.00084 0.0 550.9 -31.17464 -31.17464 -31.15371 -31.15287 0.0000 0.0000 0.0000 0.0000
918 0.00086 0.0 562.2 -31.17509 -31.17509 -31.15373 -31.15287 0.0000 0.0000 0.0000 0.0000
919 0.00088 0.0 573.9 -31.17555 -31.17555 -31.15375 -31.15287 0.0000 0.0000 0.0000 0.0000
920 0.00090 0.0 585.9 -31.17603 -31.17603 -31.15376 -31.15287 0.0000 0.0000 0.0000 0.0000
921 0.00091 0.0 598.3 -31.17652 -31.17652 -31.15378 -31.15287 0.0000 0.0000 0.0000 0.0000
922 0.00093 0.0 611.1 -31.17702 -31.17702 -31.15380 -31.15287 0.0000 0.0000 0.0000 0.0000
923 0.00095 0.0 624.2 -31.17754 -31.17754 -31.15382 -31.15287 0.0000 0.0000 0.0000 0.0000
924 0.00097 0.0 637.7 -31.17808 -31.17808 -31.15384 -31.15287 0.0000 0.0000 0.0000 0.0000
925 0.00099 0.0 651.6 -31.17862 -31.17862 -31.15386 -31.15287 0.0000 0.0000 0.0000 0.0000
926 0.00101 0.0 666.0 -31.17919 -31.17919 -31.15388 -31.15287 0.0000 0.0000 0.0000 0.0000
927 0.00103 0.0 680.7 -31.17977 -31.17977 -31.15390 -31.15287 0.0000 0.0000 0.0000 0.0000
928 0.00106 0.0 695.8 -31.18037 -31.18037 -31.15392 -31.15287 0.0000 0.0000 0.0000 0.0000
929 0.00108 0.0 711.4 -31.18098 -31.18098 -31.15395 -31.15287 0.0000 0.0000 0.0000 0.0000
930 0.00110 0.0 727.5 -31.18161 -31.18161 -31.15397 -31.15287 0.0000 0.0000 0.0000 0.0000
931 0.00112 0.0 743.9 -31.18226 -31.18226 -31.15399 -31.15287 0.0000 0.0000 0.0000 0.0000
932 0.00115 0.0 760.9 -31.18293 -31.18293 -31.15401 -31.15287 0.0000 0.0000 0.0000 0.0000
933 0.00117 0.0 778.3 -31.18361 -31.18361 -31.15404 -31.15287 0.0000 0.0000 0.0000 0.0000
934 0.00120 0.0 796.2 -31.18432 -31.18432 -31.15406 -31.15287 0.0000 0.0000 0.0000 0.0000
935 0.00122 0.0 814.5 -31.18504 -31.18504 -31.15409 -31.15287 0.0000 0.0000 0.0000 0.0000
936 0.00125 0.0 833.4 -31.18579 -31.18579 -31.15411 -31.15287 0.0000 0.0000 0.0000 0.0000
937 0.00127 0.0 852.8 -31.18655 -31.18655 -31.15414 -31.15287 0.0000 0.0000 0.0000 0.0000
938 0.00130 0.0 872.7 -31.18733 -31.18733 -31.15417 -31.15287 0.0000 0.0000 0.0000 0.0000
939 0.00133 0.0 893.2 -31.18813 -31.18813 -31.15419 -31.15287 0.0000 0.0000 0.0000 0.0000
940 0.00135 0.0 914.2 -31.18896 -31.18896 -31.15422 -31.15287 0.0000 0.0000 0.0000 0.0000
941 0.00138 0.0 935.7 -31.18980 -31.18980 -31.15425 -31.15287 0.0000 0.0000 0.0000 0.0000
942 0.00141 0.0 957.8 -31.19067 -31.19067 -31.15427 -31.15287 0.0000 0.0000 0.0000 0.0000
943 0.00143 0.0 980.5 -31.19156 -31.19156 -31.15430 -31.15287 0.0000 0.0000 0.0000 0.0000
944 0.00146 0.0 1003.7 -31.19247 -31.19247 -31.15433 -31.15287 0.0000 0.0000 0.0000 0.0000
945 0.00149 0.0 1027.5 -31.19340 -31.19340 -31.15436 -31.15287 0.0000 0.0000 0.0000 0.0000
946 0.00152 0.0 1051.9 -31.19436 -31.19436 -31.15438 -31.15287 0.0000 0.0000 0.0000 0.0000
947 0.00154 0.0 1076.9 -31.19533 -31.19533 -31.15441 -31.15287 0.0000 0.0000 0.0000 0.0000
948 0.00157 0.0 1102.4 -31.19633 -31.19633 -31.15444 -31.15287 0.0000 0.0000 0.0000 0.0000
949 0.00160 0.0 1128.6 -31.19735 -31.19735 -31.15446 -31.15287 0.0000 0.0000 0.0000 0.0000
950 0.00162 0.0 1155.4 -31.19839 -31.19839 -31.15449 -31.15287 0.0000 0.0000 0.0000 0.0000
951 0.00164 0.0 1182.8 -31.19946 -31.19946 -31.15451 -31.15287 0.0000 0.0000 0.0000 0.0000
952 0.00167 0.0 1210.8 -31.20055 -31.20055 -31.15453 -31.15287 0.0000 0.0000 0.0000 0.0000
953 0.00169 0.0 1239.4 -31.20165 -31.20165 -31.15456 -31.15287 0.0000 0.0000 0.0000 0.0000
954 0.00171 0.0 1268.6 -31.20278 -31.20278 -31.15457 -31.15287 0.0000 0.0000 0.0000 0.0000
955 0.00172 0.0 1298.4 -31.20394 -31.20394 -31.15459 -31.15287 0.0000 0.0000 0.0000 0.0000
956 0.00174 0.0 1328.9 -31.20511 -31.20511 -31.15461 -31.15287 0.0000 0.0000 0.0000 0.0000
957 0.00175 0.0 1359.9 -31.20630 -31.20630 -31.15462 -31.15287 0.0000 0.0000 0.0000 0.0000
958 0.00176 0.0 1391.4 -31.20751 -31.20751 -31.15463 -31.15287 0.0000 0.0000 0.0000 0.0000
959 0.00177 0.0 1423.6 -31.20874 -31.20874 -31.15464 -31.15287 0.0000 0.0000 0.0000 0.0000
960 0.00178 0.0 1456.3 -31.20999 -31.20999 -31.15464 -31.15287 0.0000 0.0000 0.0000 0.0000
961 0.00178 0.0 1489.6 -31.21125 -31.21125 -31.15464 -31.15287 0.0000 0.0000 0.0000 0.0000
962 0.00177 0.0 1523.4 -31.21253 -31.21253 -31.15464 -31.15287 0.0000 0.0000 0.0000 0.0000
963 0.00177 0.0 1557.7 -31.21383 -31.21383 -31.15464 -31.15287 0.0000 0.0000 0.0000 0.0000
964 0.00176 0.0 1592.6 -31.21515 -31.21515 -31.15463 -31.15287 0.0000 0.0000 0.0000 0.0000
965 0.00174 0.0 1627.9 -31.21647 -31.21647 -31.15461 -31.15287 0.0000 0.0000 0.0000 0.0000
966 0.00173 0.0 1663.7 -31.21782 -31.21782 -31.15459 -31.15287 0.0000 0.0000 0.0000 0.0000
967 0.00170 0.0 1699.9 -31.21917 -31.21917 -31.15457 -31.15287 0.0000 0.0000 0.0000 0.0000
968 0.00168 0.0 1736.5 -31.22054 -31.22054 -31.15455 -31.15287 0.0000 0.0000 0.0000 0.0000
969 0.00165 0.0 1773.5 -31.22192 -31.22192 -31.15452 -31.15287 0.0000 0.0000 0.0000 0.0000
970 0.00162 0.0 1810.8 -31.22331 -31.22331 -31.15449 -31.15287 0.0000 0.0000 0.0000 0.0000
971 0.00159 0.0 1848.5 -31.22470 -31.22470 -31.15446 -31.15287 0.0000 0.0000 0.0000 0.0000
972 0.00156 0.0 1886.4 -31.22611 -31.22611 -31.15443 -31.15287 0.0000 0.0000 0.0000 0.0000
973 0.00152 0.0 1924.6 -31.22753 -31.22753 -31.15439 -31.15287 0.0000 0.0000 0.0000 0.0000
974 0.00149 0.0 1963.1 -31.22896 -31.22896 -31.15436 -31.15287 0.0000 0.0000 0.0000 0.0000
975 0.00145 0.0 2001.7 -31.23039 -31.23039 -31.15432 -31.15287 0.0000 0.0000 0.0000 0.0000
976 0.00142 0.0 2040.5 -31.23183 -31.23183 -31.15429 -31.15287 0.0000 0.0000 0.0000 0.0000
977 0.00139 0.0 2079.4 -31.23328 -31.23328 -31.15426 -31.15287 0.0000 0.0000 0.0000 0.0000
978 0.00136 0.0 2118.3 -31.23473 -31.23473 -31.15423 -31.15287 0.0000 0.0000 0.0000 0.0000
979 0.00134 0.0 2157.4 -31.23619 -31.23619 -31.15421 -31.15287 0.0000 0.0000 0.0000 0.0000
980 0.00132 0.0 2196.4 -31.23766 -31.23766 -31.15419 -31.15287 0.0000 0.0000 0.0000 0.0000
981 0.00131 0.0 2235.4 -31.23912 -31.23912 -31.15418 -31.15287 0.0000 0.0000 0.0000 0.0000
982 0.00130 0.0 2274.3 -31.24060 -31.24060 -31.15417 -31.15287 0.0000 0.0000 0.0000 0.0000
983 0.00130 0.0 2313.1 -31.24207 -31.24207 -31.15417 -31.15287 0.0000 0.0000 0.0000 0.0000
984 0.00130 0.0 2351.8 -31.24355 -31.24355 -31.15417 -31.15287 0.0000 0.0000 0.0000 0.0000
985 0.00131 0.0 2390.3 -31.24502 -31.24502 -31.15418 -31.15287 0.0000 0.0000 0.0000 0.0000
986 0.00133 0.0 2428.6 -31.24649 -31.24649 -31.15420 -31.15287 0.0000 0.0000 0.0000 0.0000
987 0.00135 0.0 2466.6 -31.24796 -31.24796 -31.15422 -31.15287 0.0000 0.0000 0.0000 0.0000
988 0.00138 0.0 2504.4 -31.24942 -31.24942 -31.15425 -31.15287 0.0000 0.0000 0.0000 0.0000
989 0.00141 0.0 2541.8 -31.25087 -31.25087 -31.15428 -31.15287 0.0000 0.0000 0.0000 0.0000
990 0.00144 0.0 2578.8 -31.25232 -31.25232 -31.15432 -31.15287 0.0000 0.0000 0.0000 0.0000
991 0.00148 0.0 2615.5 -31.25375 -31.25375 -31.15435 -31.15287 0.0000 0.0000 0.0000 0.0000
992 0.00152 0.0 2651.8 -31.25516 -31.25516 -31.15439 -31.15287 0.0000 0.0000 0.0000 0.0000
993 0.00155 0.0 2687.6 -31.25656 -31.25656 -31.15442 -31.15287 0.0000 0.0000 0.0000 0.0000
994 0.00159 0.0 2722.9 -31.25794 -31.25794 -31.15446 -31.15287 0.0000 0.0000 0.0000 0.0000
995 0.00162 0.0 2757.8 -31.25929 -31.25929 -31.15449 -31.15287 0.0000 0.0000 0.0000 0.0000
996 0.00165 0.0 2792.1 -31.26063 -31.26063 -31.15452 -31.15287 0.0000 0.0000 0.0000 0.0000
997 0.00168 0.0 2825.9 -31.26194 -31.26194 -31.15455 -31.15287 0.0000 0.0000 0.0000 0.0000
998 0.00171 0.0 2859.2 -31.26323 -31.26323 -31.15458 -31.15287 0.0000 0.0000 0.0000 0.0000
999 0.00174 0.0 2891.8 -31.26450 -31.26450 -31.15461 -31.15287 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 = -31.26574 Hartree a.u.
kinetic energy = 11.38112 Hartree a.u.
electrostatic energy = -38.10965 Hartree a.u.
esr = 0.00000 Hartree a.u.
eself = 63.83076 Hartree a.u.
pseudopotential energy = -3.07509 Hartree a.u.
n-l pseudopotential energy = 7.79310 Hartree a.u.
exchange-correlation energy = -9.25522 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-7.57 -4.15 -3.93 -3.65 -3.56 -3.30 -2.50 0.74 0.75 0.89
1.41 1.58 1.65 2.07 3.26 3.59
Allocated memory (kb) = 8532
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.): 0.000000
Total stress (GPa)
-5.89897547 3.61334157 0.20386223
3.61334157 -3.64715169 5.04509698
0.20379922 5.04507822 -6.58685594
ATOMIC_POSITIONS
Si -0.459941E-02 -0.200282E+00 -0.572820E+00
Si -0.379308E+00 0.459626E+01 0.493929E+01
Si 0.467791E+01 -0.217809E+00 0.525729E+01
Si 0.581654E+01 0.560746E+01 0.404799E+00
Si 0.250596E+01 0.261002E+01 0.238337E+01
Si 0.230595E+01 0.758581E+01 0.766960E+01
Si 0.767557E+01 0.251758E+01 0.783485E+01
Si 0.920283E+01 0.930180E+01 0.388447E+01
ATOMIC_VELOCITIES
Si -0.181183E-03 -0.253575E-03 -0.176065E-03
Si -0.253631E-03 -0.294226E-03 -0.237114E-03
Si -0.156993E-03 -0.255819E-03 -0.192601E-03
Si 0.132644E-03 -0.470181E-03 0.746470E-04
Si -0.340002E-03 0.390716E-04 0.133269E-03
Si -0.317838E-03 0.316536E-03 -0.182850E-03
Si 0.101463E-03 -0.135497E-03 -0.390249E-03
Si 0.101554E-02 0.105369E-02 0.970963E-03
Forces acting on atoms (au):
Si -0.114315E-01 0.542943E-02 0.122379E-01
Si -0.233342E-01 -0.866792E-02 -0.190919E-01
Si 0.119553E-01 0.406281E-02 -0.746552E-02
Si -0.506721E-02 -0.258617E-01 -0.170885E-02
Si 0.599678E-02 -0.974736E-02 0.221330E-02
Si -0.110611E-01 0.493835E-02 -0.175741E-01
Si 0.799190E-02 -0.702883E-02 0.150244E-02
Si 0.246465E-01 0.363889E-01 0.295217E-01
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 2923.91 0.9436
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1000 0.00176 0.0 2923.9 -31.26574 -31.26574 -31.15463 -31.15287 0.0000 0.0000 0.0000 0.0000
writing restart file: /scratch_local/acv0/espresso-serial/tmp//si_50.save
restart file written in 0.051 sec.
1001 0.00178 0.0 2955.4 -31.26696 -31.26696 -31.15465 -31.15287 0.0000 0.0000 0.0000 0.0000
1002 0.00180 0.0 2986.3 -31.26816 -31.26816 -31.15468 -31.15287 0.0000 0.0000 0.0000 0.0000
1003 0.00183 0.0 3016.5 -31.26933 -31.26933 -31.15470 -31.15287 0.0000 0.0000 0.0000 0.0000
1004 0.00185 0.0 3046.2 -31.27048 -31.27048 -31.15472 -31.15287 0.0000 0.0000 0.0000 0.0000
1005 0.00188 0.0 3075.2 -31.27161 -31.27161 -31.15475 -31.15287 0.0000 0.0000 0.0000 0.0000
1006 0.00190 0.0 3103.6 -31.27272 -31.27272 -31.15478 -31.15287 0.0000 0.0000 0.0000 0.0000
1007 0.00193 0.0 3131.3 -31.27380 -31.27380 -31.15480 -31.15287 0.0000 0.0000 0.0000 0.0000
1008 0.00196 0.0 3158.4 -31.27486 -31.27486 -31.15483 -31.15287 0.0000 0.0000 0.0000 0.0000
1009 0.00199 0.0 3184.9 -31.27589 -31.27589 -31.15486 -31.15287 0.0000 0.0000 0.0000 0.0000
1010 0.00202 0.0 3210.7 -31.27690 -31.27690 -31.15489 -31.15287 0.0000 0.0000 0.0000 0.0000
1011 0.00205 0.0 3235.9 -31.27789 -31.27789 -31.15492 -31.15287 0.0000 0.0000 0.0000 0.0000
1012 0.00207 0.0 3260.4 -31.27884 -31.27884 -31.15494 -31.15287 0.0000 0.0000 0.0000 0.0000
1013 0.00209 0.0 3284.3 -31.27977 -31.27977 -31.15496 -31.15287 0.0000 0.0000 0.0000 0.0000
1014 0.00210 0.0 3307.5 -31.28067 -31.28067 -31.15498 -31.15287 0.0000 0.0000 0.0000 0.0000
1015 0.00211 0.0 3330.1 -31.28153 -31.28153 -31.15498 -31.15287 0.0000 0.0000 0.0000 0.0000
1016 0.00212 0.0 3352.0 -31.28237 -31.28237 -31.15499 -31.15287 0.0000 0.0000 0.0000 0.0000
1017 0.00211 0.0 3373.2 -31.28317 -31.28317 -31.15498 -31.15287 0.0000 0.0000 0.0000 0.0000
1018 0.00210 0.0 3393.8 -31.28395 -31.28395 -31.15498 -31.15287 0.0000 0.0000 0.0000 0.0000
1019 0.00209 0.0 3413.7 -31.28469 -31.28469 -31.15496 -31.15287 0.0000 0.0000 0.0000 0.0000
1020 0.00208 0.0 3432.9 -31.28541 -31.28541 -31.15495 -31.15287 0.0000 0.0000 0.0000 0.0000
1021 0.00206 0.0 3451.5 -31.28610 -31.28610 -31.15494 -31.15287 0.0000 0.0000 0.0000 0.0000
1022 0.00205 0.0 3469.4 -31.28677 -31.28677 -31.15492 -31.15287 0.0000 0.0000 0.0000 0.0000
1023 0.00204 0.0 3486.7 -31.28741 -31.28741 -31.15491 -31.15287 0.0000 0.0000 0.0000 0.0000
1024 0.00204 0.0 3503.3 -31.28804 -31.28804 -31.15491 -31.15287 0.0000 0.0000 0.0000 0.0000
1025 0.00204 0.0 3519.3 -31.28865 -31.28865 -31.15491 -31.15287 0.0000 0.0000 0.0000 0.0000
1026 0.00205 0.0 3534.6 -31.28924 -31.28924 -31.15492 -31.15287 0.0000 0.0000 0.0000 0.0000
1027 0.00206 0.0 3549.2 -31.28981 -31.28981 -31.15493 -31.15287 0.0000 0.0000 0.0000 0.0000
1028 0.00208 0.0 3563.3 -31.29036 -31.29036 -31.15495 -31.15287 0.0000 0.0000 0.0000 0.0000
1029 0.00210 0.0 3576.7 -31.29089 -31.29089 -31.15497 -31.15287 0.0000 0.0000 0.0000 0.0000
1030 0.00213 0.0 3589.5 -31.29141 -31.29141 -31.15500 -31.15287 0.0000 0.0000 0.0000 0.0000
1031 0.00215 0.0 3601.6 -31.29189 -31.29189 -31.15503 -31.15287 0.0000 0.0000 0.0000 0.0000
1032 0.00218 0.0 3613.2 -31.29236 -31.29236 -31.15505 -31.15287 0.0000 0.0000 0.0000 0.0000
1033 0.00220 0.0 3624.2 -31.29280 -31.29280 -31.15507 -31.15287 0.0000 0.0000 0.0000 0.0000
1034 0.00221 0.0 3634.7 -31.29321 -31.29321 -31.15508 -31.15287 0.0000 0.0000 0.0000 0.0000
1035 0.00222 0.0 3644.6 -31.29359 -31.29359 -31.15509 -31.15287 0.0000 0.0000 0.0000 0.0000
1036 0.00222 0.0 3654.0 -31.29395 -31.29395 -31.15509 -31.15287 0.0000 0.0000 0.0000 0.0000
1037 0.00222 0.0 3662.9 -31.29429 -31.29429 -31.15509 -31.15287 0.0000 0.0000 0.0000 0.0000
1038 0.00221 0.0 3671.3 -31.29460 -31.29460 -31.15508 -31.15287 0.0000 0.0000 0.0000 0.0000
1039 0.00220 0.0 3679.2 -31.29489 -31.29489 -31.15507 -31.15287 0.0000 0.0000 0.0000 0.0000
1040 0.00219 0.0 3686.8 -31.29516 -31.29516 -31.15506 -31.15287 0.0000 0.0000 0.0000 0.0000
1041 0.00218 0.0 3693.9 -31.29542 -31.29542 -31.15505 -31.15287 0.0000 0.0000 0.0000 0.0000
1042 0.00217 0.0 3700.6 -31.29567 -31.29567 -31.15504 -31.15287 0.0000 0.0000 0.0000 0.0000
1043 0.00216 0.0 3707.0 -31.29590 -31.29590 -31.15503 -31.15287 0.0000 0.0000 0.0000 0.0000
1044 0.00216 0.0 3713.0 -31.29613 -31.29613 -31.15503 -31.15287 0.0000 0.0000 0.0000 0.0000
1045 0.00217 0.0 3718.8 -31.29636 -31.29636 -31.15504 -31.15287 0.0000 0.0000 0.0000 0.0000
1046 0.00217 0.0 3724.3 -31.29657 -31.29657 -31.15504 -31.15287 0.0000 0.0000 0.0000 0.0000
1047 0.00218 0.0 3729.5 -31.29678 -31.29678 -31.15505 -31.15287 0.0000 0.0000 0.0000 0.0000
1048 0.00219 0.0 3734.6 -31.29698 -31.29698 -31.15506 -31.15287 0.0000 0.0000 0.0000 0.0000
1049 0.00220 0.0 3739.4 -31.29717 -31.29717 -31.15507 -31.15287 0.0000 0.0000 0.0000 0.0000
1050 0.00220 0.0 3744.2 -31.29735 -31.29735 -31.15507 -31.15287 0.0000 0.0000 0.0000 0.0000
1051 0.00219 0.0 3748.8 -31.29752 -31.29752 -31.15506 -31.15287 0.0000 0.0000 0.0000 0.0000
1052 0.00218 0.0 3753.4 -31.29768 -31.29768 -31.15505 -31.15287 0.0000 0.0000 0.0000 0.0000
1053 0.00216 0.0 3757.8 -31.29784 -31.29784 -31.15503 -31.15287 0.0000 0.0000 0.0000 0.0000
1054 0.00214 0.0 3762.3 -31.29798 -31.29798 -31.15501 -31.15287 0.0000 0.0000 0.0000 0.0000
1055 0.00211 0.0 3766.7 -31.29812 -31.29812 -31.15498 -31.15287 0.0000 0.0000 0.0000 0.0000
1056 0.00209 0.0 3771.1 -31.29826 -31.29826 -31.15496 -31.15287 0.0000 0.0000 0.0000 0.0000
1057 0.00206 0.0 3775.5 -31.29841 -31.29841 -31.15493 -31.15287 0.0000 0.0000 0.0000 0.0000
1058 0.00204 0.0 3780.0 -31.29856 -31.29856 -31.15491 -31.15287 0.0000 0.0000 0.0000 0.0000
1059 0.00203 0.0 3784.5 -31.29872 -31.29872 -31.15490 -31.15287 0.0000 0.0000 0.0000 0.0000
1060 0.00203 0.0 3789.1 -31.29889 -31.29889 -31.15489 -31.15287 0.0000 0.0000 0.0000 0.0000
1061 0.00203 0.0 3793.8 -31.29907 -31.29907 -31.15490 -31.15287 0.0000 0.0000 0.0000 0.0000
1062 0.00205 0.0 3798.7 -31.29927 -31.29927 -31.15492 -31.15287 0.0000 0.0000 0.0000 0.0000
1063 0.00207 0.0 3803.6 -31.29949 -31.29949 -31.15494 -31.15287 0.0000 0.0000 0.0000 0.0000
1064 0.00211 0.0 3808.7 -31.29971 -31.29971 -31.15498 -31.15287 0.0000 0.0000 0.0000 0.0000
1065 0.00215 0.0 3814.0 -31.29995 -31.29995 -31.15502 -31.15287 0.0000 0.0000 0.0000 0.0000
1066 0.00219 0.0 3819.4 -31.30020 -31.30020 -31.15506 -31.15287 0.0000 0.0000 0.0000 0.0000
1067 0.00223 0.0 3825.1 -31.30046 -31.30046 -31.15510 -31.15287 0.0000 0.0000 0.0000 0.0000
1068 0.00228 0.0 3831.0 -31.30073 -31.30073 -31.15515 -31.15287 0.0000 0.0000 0.0000 0.0000
1069 0.00232 0.0 3837.1 -31.30100 -31.30100 -31.15518 -31.15287 0.0000 0.0000 0.0000 0.0000
1070 0.00235 0.0 3843.6 -31.30128 -31.30128 -31.15522 -31.15287 0.0000 0.0000 0.0000 0.0000
1071 0.00238 0.0 3850.3 -31.30157 -31.30157 -31.15525 -31.15287 0.0000 0.0000 0.0000 0.0000
1072 0.00241 0.0 3857.5 -31.30186 -31.30186 -31.15527 -31.15287 0.0000 0.0000 0.0000 0.0000
1073 0.00243 0.0 3865.0 -31.30217 -31.30217 -31.15530 -31.15287 0.0000 0.0000 0.0000 0.0000
1074 0.00245 0.0 3872.9 -31.30249 -31.30249 -31.15532 -31.15287 0.0000 0.0000 0.0000 0.0000
1075 0.00247 0.0 3881.3 -31.30283 -31.30283 -31.15534 -31.15287 0.0000 0.0000 0.0000 0.0000
1076 0.00249 0.0 3890.2 -31.30319 -31.30319 -31.15536 -31.15287 0.0000 0.0000 0.0000 0.0000
1077 0.00251 0.0 3899.6 -31.30356 -31.30356 -31.15537 -31.15287 0.0000 0.0000 0.0000 0.0000
1078 0.00252 0.0 3909.5 -31.30396 -31.30396 -31.15539 -31.15287 0.0000 0.0000 0.0000 0.0000
1079 0.00253 0.0 3920.0 -31.30437 -31.30437 -31.15540 -31.15287 0.0000 0.0000 0.0000 0.0000
1080 0.00254 0.0 3931.2 -31.30480 -31.30480 -31.15541 -31.15287 0.0000 0.0000 0.0000 0.0000
1081 0.00254 0.0 3942.9 -31.30524 -31.30524 -31.15540 -31.15287 0.0000 0.0000 0.0000 0.0000
1082 0.00252 0.0 3955.2 -31.30569 -31.30569 -31.15539 -31.15287 0.0000 0.0000 0.0000 0.0000
1083 0.00249 0.0 3968.1 -31.30616 -31.30616 -31.15536 -31.15287 0.0000 0.0000 0.0000 0.0000
1084 0.00245 0.0 3981.7 -31.30663 -31.30663 -31.15532 -31.15287 0.0000 0.0000 0.0000 0.0000
1085 0.00240 0.0 3995.8 -31.30712 -31.30712 -31.15527 -31.15287 0.0000 0.0000 0.0000 0.0000
1086 0.00234 0.0 4010.6 -31.30762 -31.30762 -31.15521 -31.15287 0.0000 0.0000 0.0000 0.0000
1087 0.00227 0.0 4026.0 -31.30813 -31.30813 -31.15514 -31.15287 0.0000 0.0000 0.0000 0.0000
1088 0.00221 0.0 4041.9 -31.30867 -31.30867 -31.15507 -31.15287 0.0000 0.0000 0.0000 0.0000
1089 0.00214 0.0 4058.4 -31.30923 -31.30923 -31.15501 -31.15286 0.0000 0.0000 0.0000 0.0000
1090 0.00209 0.0 4075.5 -31.30983 -31.30983 -31.15495 -31.15286 0.0000 0.0000 0.0000 0.0000
1091 0.00205 0.0 4093.0 -31.31045 -31.31045 -31.15491 -31.15286 0.0000 0.0000 0.0000 0.0000
1092 0.00202 0.0 4111.0 -31.31111 -31.31111 -31.15489 -31.15286 0.0000 0.0000 0.0000 0.0000
1093 0.00201 0.0 4129.5 -31.31181 -31.31181 -31.15488 -31.15286 0.0000 0.0000 0.0000 0.0000
1094 0.00202 0.0 4148.4 -31.31253 -31.31253 -31.15489 -31.15286 0.0000 0.0000 0.0000 0.0000
1095 0.00204 0.0 4167.7 -31.31329 -31.31329 -31.15491 -31.15287 0.0000 0.0000 0.0000 0.0000
1096 0.00207 0.0 4187.4 -31.31407 -31.31407 -31.15494 -31.15287 0.0000 0.0000 0.0000 0.0000
1097 0.00211 0.0 4207.4 -31.31486 -31.31486 -31.15497 -31.15287 0.0000 0.0000 0.0000 0.0000
1098 0.00214 0.0 4227.8 -31.31567 -31.31567 -31.15501 -31.15287 0.0000 0.0000 0.0000 0.0000
1099 0.00218 0.0 4248.5 -31.31650 -31.31650 -31.15505 -31.15287 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 = -31.31733 Hartree a.u.
kinetic energy = 11.54806 Hartree a.u.
electrostatic energy = -38.39746 Hartree a.u.
esr = 0.00000 Hartree a.u.
eself = 63.83076 Hartree a.u.
pseudopotential energy = -3.17053 Hartree a.u.
n-l pseudopotential energy = 8.06569 Hartree a.u.
exchange-correlation energy = -9.36309 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-8.70 -5.19 -4.97 -4.03 -3.70 -3.15 -0.99 -0.52 -0.23 0.45
0.58 1.23 1.61 2.01 3.33 3.61
Allocated memory (kb) = 8532
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.): 0.000000
Total stress (GPa)
-0.36163017 1.03128186 -5.22904160
1.03128186 5.18237603 1.03383476
-5.22907936 1.03380621 -0.44229255
ATOMIC_POSITIONS
Si -0.306944E+00 -0.266702E+00 -0.447676E+00
Si -0.910664E+00 0.432992E+01 0.445618E+01
Si 0.476519E+01 -0.328760E+00 0.498934E+01
Si 0.599144E+01 0.489673E+01 0.576225E+00
Si 0.241038E+01 0.257992E+01 0.239868E+01
Si 0.191215E+01 0.775562E+01 0.731382E+01
Si 0.771423E+01 0.235334E+01 0.764022E+01
Si 0.102251E+02 0.104808E+02 0.487406E+01
ATOMIC_VELOCITIES
Si -0.397720E-03 0.167824E-03 0.520972E-03
Si -0.840213E-03 -0.164715E-03 -0.803261E-03
Si 0.391109E-03 0.805623E-04 -0.337549E-03
Si 0.331812E-03 -0.945527E-03 0.391643E-03
Si 0.286953E-03 -0.134116E-04 -0.184044E-03
Si -0.465633E-03 -0.676543E-04 -0.515195E-03
Si -0.148074E-03 -0.110533E-03 0.158137E-03
Si 0.841767E-03 0.105345E-02 0.769297E-03
Forces acting on atoms (au):
Si -0.605588E-02 0.189345E-01 0.391584E-01
Si -0.321884E-01 0.162113E-01 -0.390745E-01
Si 0.290184E-01 0.171262E-01 -0.695113E-02
Si 0.278043E-01 -0.206981E-01 0.326106E-01
Si 0.428750E-01 0.120858E-01 -0.208776E-01
Si -0.651247E-02 -0.226616E-01 -0.112834E-01
Si -0.264072E-01 0.156888E-01 0.437522E-01
Si -0.292656E-01 -0.374986E-01 -0.380660E-01
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 4269.51 2.7738
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1100 0.00222 0.0 4269.5 -31.31733 -31.31733 -31.15508 -31.15287 0.0000 0.0000 0.0000 0.0000
1101 0.00225 0.0 4290.8 -31.31817 -31.31817 -31.15512 -31.15287 0.0000 0.0000 0.0000 0.0000
1102 0.00228 0.0 4312.4 -31.31903 -31.31903 -31.15515 -31.15287 0.0000 0.0000 0.0000 0.0000
1103 0.00231 0.0 4334.3 -31.31989 -31.31989 -31.15518 -31.15287 0.0000 0.0000 0.0000 0.0000
1104 0.00235 0.0 4356.5 -31.32077 -31.32077 -31.15522 -31.15287 0.0000 0.0000 0.0000 0.0000
1105 0.00239 0.0 4378.9 -31.32166 -31.32166 -31.15525 -31.15287 0.0000 0.0000 0.0000 0.0000
1106 0.00243 0.0 4401.6 -31.32256 -31.32256 -31.15529 -31.15287 0.0000 0.0000 0.0000 0.0000
1107 0.00247 0.0 4424.6 -31.32347 -31.32347 -31.15533 -31.15287 0.0000 0.0000 0.0000 0.0000
1108 0.00250 0.0 4447.8 -31.32439 -31.32439 -31.15537 -31.15287 0.0000 0.0000 0.0000 0.0000
1109 0.00253 0.0 4471.3 -31.32531 -31.32531 -31.15540 -31.15287 0.0000 0.0000 0.0000 0.0000
1110 0.00254 0.0 4495.0 -31.32623 -31.32623 -31.15541 -31.15287 0.0000 0.0000 0.0000 0.0000
1111 0.00255 0.0 4518.8 -31.32714 -31.32714 -31.15541 -31.15287 0.0000 0.0000 0.0000 0.0000
1112 0.00253 0.0 4542.9 -31.32804 -31.32804 -31.15540 -31.15287 0.0000 0.0000 0.0000 0.0000
1113 0.00250 0.0 4567.1 -31.32893 -31.32893 -31.15537 -31.15287 0.0000 0.0000 0.0000 0.0000
1114 0.00246 0.0 4591.4 -31.32981 -31.32981 -31.15533 -31.15287 0.0000 0.0000 0.0000 0.0000
1115 0.00241 0.0 4615.8 -31.33069 -31.33069 -31.15528 -31.15287 0.0000 0.0000 0.0000 0.0000
1116 0.00236 0.0 4640.2 -31.33156 -31.33156 -31.15523 -31.15287 0.0000 0.0000 0.0000 0.0000
1117 0.00232 0.0 4664.6 -31.33244 -31.33244 -31.15518 -31.15287 0.0000 0.0000 0.0000 0.0000
1118 0.00229 0.0 4688.8 -31.33333 -31.33333 -31.15515 -31.15286 0.0000 0.0000 0.0000 0.0000
1119 0.00227 0.0 4713.0 -31.33424 -31.33424 -31.15514 -31.15286 0.0000 0.0000 0.0000 0.0000
1120 0.00227 0.0 4737.0 -31.33515 -31.33515 -31.15514 -31.15286 0.0000 0.0000 0.0000 0.0000
1121 0.00230 0.0 4760.8 -31.33608 -31.33608 -31.15516 -31.15287 0.0000 0.0000 0.0000 0.0000
1122 0.00234 0.0 4784.3 -31.33702 -31.33702 -31.15520 -31.15287 0.0000 0.0000 0.0000 0.0000
1123 0.00239 0.0 4807.5 -31.33795 -31.33795 -31.15526 -31.15287 0.0000 0.0000 0.0000 0.0000
1124 0.00245 0.0 4830.3 -31.33888 -31.33888 -31.15532 -31.15287 0.0000 0.0000 0.0000 0.0000
1125 0.00252 0.0 4852.7 -31.33980 -31.33980 -31.15539 -31.15287 0.0000 0.0000 0.0000 0.0000
1126 0.00258 0.0 4874.6 -31.34069 -31.34069 -31.15545 -31.15287 0.0000 0.0000 0.0000 0.0000
1127 0.00264 0.0 4896.0 -31.34156 -31.34156 -31.15551 -31.15287 0.0000 0.0000 0.0000 0.0000
1128 0.00269 0.0 4916.7 -31.34240 -31.34240 -31.15556 -31.15287 0.0000 0.0000 0.0000 0.0000
1129 0.00273 0.0 4936.9 -31.34321 -31.34321 -31.15560 -31.15287 0.0000 0.0000 0.0000 0.0000
1130 0.00275 0.0 4956.3 -31.34397 -31.34397 -31.15562 -31.15287 0.0000 0.0000 0.0000 0.0000
1131 0.00277 0.0 4975.1 -31.34470 -31.34470 -31.15564 -31.15287 0.0000 0.0000 0.0000 0.0000
1132 0.00278 0.0 4993.1 -31.34539 -31.34539 -31.15565 -31.15287 0.0000 0.0000 0.0000 0.0000
1133 0.00278 0.0 5010.3 -31.34605 -31.34605 -31.15565 -31.15287 0.0000 0.0000 0.0000 0.0000
1134 0.00277 0.0 5026.6 -31.34666 -31.34666 -31.15564 -31.15287 0.0000 0.0000 0.0000 0.0000
1135 0.00275 0.0 5042.0 -31.34722 -31.34722 -31.15562 -31.15287 0.0000 0.0000 0.0000 0.0000
1136 0.00273 0.0 5056.4 -31.34775 -31.34775 -31.15560 -31.15287 0.0000 0.0000 0.0000 0.0000
1137 0.00270 0.0 5069.8 -31.34823 -31.34823 -31.15557 -31.15287 0.0000 0.0000 0.0000 0.0000
1138 0.00267 0.0 5082.0 -31.34866 -31.34866 -31.15554 -31.15287 0.0000 0.0000 0.0000 0.0000
1139 0.00264 0.0 5093.0 -31.34905 -31.34905 -31.15551 -31.15287 0.0000 0.0000 0.0000 0.0000
1140 0.00262 0.0 5102.8 -31.34940 -31.34940 -31.15549 -31.15287 0.0000 0.0000 0.0000 0.0000
1141 0.00260 0.0 5111.2 -31.34971 -31.34971 -31.15547 -31.15287 0.0000 0.0000 0.0000 0.0000
1142 0.00260 0.0 5118.3 -31.34997 -31.34997 -31.15547 -31.15287 0.0000 0.0000 0.0000 0.0000
1143 0.00262 0.0 5123.8 -31.35020 -31.35020 -31.15549 -31.15287 0.0000 0.0000 0.0000 0.0000
1144 0.00265 0.0 5127.8 -31.35039 -31.35039 -31.15552 -31.15287 0.0000 0.0000 0.0000 0.0000
1145 0.00271 0.0 5130.1 -31.35053 -31.35053 -31.15557 -31.15287 0.0000 0.0000 0.0000 0.0000
1146 0.00277 0.0 5130.6 -31.35061 -31.35061 -31.15564 -31.15287 0.0000 0.0000 0.0000 0.0000
1147 0.00285 0.0 5129.3 -31.35065 -31.35065 -31.15572 -31.15287 0.0000 0.0000 0.0000 0.0000
1148 0.00294 0.0 5126.0 -31.35061 -31.35061 -31.15581 -31.15287 0.0000 0.0000 0.0000 0.0000
1149 0.00302 0.0 5120.7 -31.35049 -31.35049 -31.15589 -31.15287 0.0000 0.0000 0.0000 0.0000
1150 0.00309 0.0 5113.3 -31.35028 -31.35028 -31.15597 -31.15287 0.0000 0.0000 0.0000 0.0000
1151 0.00315 0.0 5103.6 -31.34997 -31.34997 -31.15602 -31.15288 0.0000 0.0000 0.0000 0.0000
1152 0.00318 0.0 5091.7 -31.34955 -31.34955 -31.15605 -31.15288 0.0000 0.0000 0.0000 0.0000
1153 0.00318 0.0 5077.4 -31.34901 -31.34901 -31.15606 -31.15288 0.0000 0.0000 0.0000 0.0000
1154 0.00316 0.0 5060.7 -31.34835 -31.34835 -31.15604 -31.15288 0.0000 0.0000 0.0000 0.0000
1155 0.00312 0.0 5041.5 -31.34758 -31.34758 -31.15599 -31.15288 0.0000 0.0000 0.0000 0.0000
1156 0.00305 0.0 5019.8 -31.34669 -31.34669 -31.15593 -31.15287 0.0000 0.0000 0.0000 0.0000
1157 0.00298 0.0 4995.4 -31.34569 -31.34569 -31.15585 -31.15287 0.0000 0.0000 0.0000 0.0000
1158 0.00290 0.0 4968.4 -31.34458 -31.34458 -31.15578 -31.15287 0.0000 0.0000 0.0000 0.0000
1159 0.00284 0.0 4938.6 -31.34338 -31.34338 -31.15571 -31.15287 0.0000 0.0000 0.0000 0.0000
1160 0.00279 0.0 4905.9 -31.34209 -31.34209 -31.15566 -31.15287 0.0000 0.0000 0.0000 0.0000
1161 0.00276 0.0 4870.4 -31.34071 -31.34071 -31.15563 -31.15287 0.0000 0.0000 0.0000 0.0000
1162 0.00275 0.0 4831.8 -31.33924 -31.33924 -31.15563 -31.15287 0.0000 0.0000 0.0000 0.0000
1163 0.00277 0.0 4790.1 -31.33768 -31.33768 -31.15564 -31.15287 0.0000 0.0000 0.0000 0.0000
1164 0.00281 0.0 4745.3 -31.33601 -31.33601 -31.15568 -31.15287 0.0000 0.0000 0.0000 0.0000
1165 0.00285 0.0 4697.2 -31.33423 -31.33423 -31.15573 -31.15288 0.0000 0.0000 0.0000 0.0000
1166 0.00289 0.0 4645.9 -31.33232 -31.33232 -31.15577 -31.15288 0.0000 0.0000 0.0000 0.0000
1167 0.00293 0.0 4591.2 -31.33028 -31.33028 -31.15580 -31.15288 0.0000 0.0000 0.0000 0.0000
1168 0.00294 0.0 4533.1 -31.32809 -31.32809 -31.15582 -31.15288 0.0000 0.0000 0.0000 0.0000
1169 0.00293 0.0 4471.6 -31.32574 -31.32574 -31.15581 -31.15288 0.0000 0.0000 0.0000 0.0000
1170 0.00288 0.0 4406.7 -31.32322 -31.32322 -31.15576 -31.15288 0.0000 0.0000 0.0000 0.0000
1171 0.00281 0.0 4338.4 -31.32055 -31.32055 -31.15569 -31.15288 0.0000 0.0000 0.0000 0.0000
1172 0.00271 0.0 4266.8 -31.31773 -31.31773 -31.15559 -31.15288 0.0000 0.0000 0.0000 0.0000
1173 0.00259 0.0 4191.9 -31.31477 -31.31477 -31.15547 -31.15288 0.0000 0.0000 0.0000 0.0000
1174 0.00247 0.0 4113.9 -31.31168 -31.31168 -31.15534 -31.15288 0.0000 0.0000 0.0000 0.0000
1175 0.00235 0.0 4032.9 -31.30848 -31.30848 -31.15522 -31.15287 0.0000 0.0000 0.0000 0.0000
1176 0.00224 0.0 3949.0 -31.30518 -31.30518 -31.15511 -31.15287 0.0000 0.0000 0.0000 0.0000
1177 0.00215 0.0 3862.5 -31.30181 -31.30181 -31.15503 -31.15287 0.0000 0.0000 0.0000 0.0000
1178 0.00210 0.0 3773.6 -31.29837 -31.29837 -31.15497 -31.15287 0.0000 0.0000 0.0000 0.0000
1179 0.00207 0.0 3682.4 -31.29488 -31.29488 -31.15494 -31.15287 0.0000 0.0000 0.0000 0.0000
1180 0.00206 0.0 3589.4 -31.29133 -31.29133 -31.15493 -31.15287 0.0000 0.0000 0.0000 0.0000
1181 0.00207 0.0 3494.8 -31.28775 -31.28775 -31.15494 -31.15287 0.0000 0.0000 0.0000 0.0000
1182 0.00209 0.0 3399.0 -31.28413 -31.28413 -31.15497 -31.15287 0.0000 0.0000 0.0000 0.0000
1183 0.00212 0.0 3302.3 -31.28048 -31.28048 -31.15499 -31.15287 0.0000 0.0000 0.0000 0.0000
1184 0.00213 0.0 3205.2 -31.27680 -31.27680 -31.15500 -31.15287 0.0000 0.0000 0.0000 0.0000
1185 0.00213 0.0 3108.0 -31.27311 -31.27311 -31.15500 -31.15287 0.0000 0.0000 0.0000 0.0000
1186 0.00210 0.0 3011.3 -31.26941 -31.26941 -31.15497 -31.15287 0.0000 0.0000 0.0000 0.0000
1187 0.00205 0.0 2915.5 -31.26572 -31.26572 -31.15492 -31.15287 0.0000 0.0000 0.0000 0.0000
1188 0.00198 0.0 2821.2 -31.26206 -31.26206 -31.15485 -31.15287 0.0000 0.0000 0.0000 0.0000
1189 0.00189 0.0 2728.7 -31.25845 -31.25845 -31.15475 -31.15287 0.0000 0.0000 0.0000 0.0000
1190 0.00179 0.0 2638.7 -31.25493 -31.25493 -31.15465 -31.15286 0.0000 0.0000 0.0000 0.0000
1191 0.00168 0.0 2551.6 -31.25151 -31.25151 -31.15454 -31.15286 0.0000 0.0000 0.0000 0.0000
1192 0.00158 0.0 2468.0 -31.24823 -31.24823 -31.15444 -31.15286 0.0000 0.0000 0.0000 0.0000
1193 0.00150 0.0 2388.3 -31.24511 -31.24511 -31.15436 -31.15286 0.0000 0.0000 0.0000 0.0000
1194 0.00144 0.0 2312.9 -31.24219 -31.24219 -31.15429 -31.15286 0.0000 0.0000 0.0000 0.0000
1195 0.00139 0.0 2242.4 -31.23946 -31.23946 -31.15425 -31.15285 0.0000 0.0000 0.0000 0.0000
1196 0.00138 0.0 2177.1 -31.23696 -31.23696 -31.15423 -31.15285 0.0000 0.0000 0.0000 0.0000
1197 0.00138 0.0 2117.4 -31.23470 -31.23470 -31.15424 -31.15285 0.0000 0.0000 0.0000 0.0000
1198 0.00141 0.0 2063.7 -31.23269 -31.23269 -31.15426 -31.15285 0.0000 0.0000 0.0000 0.0000
1199 0.00145 0.0 2016.3 -31.23092 -31.23092 -31.15430 -31.15285 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 = -31.22942 Hartree a.u.
kinetic energy = 11.78300 Hartree a.u.
electrostatic energy = -38.57056 Hartree a.u.
esr = 0.00012 Hartree a.u.
eself = 63.83076 Hartree a.u.
pseudopotential energy = -3.26888 Hartree a.u.
n-l pseudopotential energy = 8.28013 Hartree a.u.
exchange-correlation energy = -9.45310 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-8.99 -5.92 -4.89 -4.25 -3.86 -3.34 -2.06 -0.78 -0.42 0.41
1.06 1.34 1.56 2.44 2.56 3.06
Allocated memory (kb) = 8532
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.): 0.000000
Total stress (GPa)
6.67744378 -1.23367685 7.31636884
-1.23367685 6.73227418 -1.61658108
7.31639802 -1.61659506 7.94606336
ATOMIC_POSITIONS
Si -0.672284E+00 -0.153501E-01 0.294940E+00
Si -0.179520E+01 0.429958E+01 0.356939E+01
Si 0.530911E+01 -0.186514E+00 0.465668E+01
Si 0.651086E+01 0.400582E+01 0.110173E+01
Si 0.282257E+01 0.262601E+01 0.214708E+01
Si 0.142379E+01 0.753211E+01 0.675909E+01
Si 0.741350E+01 0.236431E+01 0.794911E+01
Si 0.107885E+02 0.111749E+02 0.532282E+01
ATOMIC_VELOCITIES
Si -0.286927E-03 0.242086E-03 0.827884E-03
Si -0.159902E-03 0.155729E-03 -0.125237E-03
Si 0.592344E-03 0.918426E-04 -0.289295E-03
Si 0.166815E-03 -0.601351E-03 -0.937684E-05
Si 0.194829E-03 0.120505E-04 -0.173287E-03
Si -0.487352E-03 -0.388245E-03 -0.564685E-03
Si -0.309996E-03 0.481000E-04 0.138909E-03
Si 0.290188E-03 0.439789E-03 0.195088E-03
Forces acting on atoms (au):
Si 0.767118E-02 -0.908135E-02 -0.345756E-02
Si 0.189228E+00 0.453683E-01 0.205172E+00
Si -0.472129E-02 -0.168102E-01 0.501117E-02
Si -0.133550E+00 0.386174E-01 -0.163781E+00
Si -0.520615E-01 -0.119924E-01 0.213570E-01
Si 0.343334E-02 -0.184698E-01 -0.467716E-03
Si 0.154590E-01 -0.793885E-02 -0.462560E-01
Si -0.240764E-01 -0.160592E-01 -0.163774E-01
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 1975.31 5.2389
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1200 0.00150 0.0 1975.3 -31.22942 -31.22942 -31.15435 -31.15285 0.0000 0.0000 0.0000 0.0000
1201 0.00155 0.0 1941.1 -31.22816 -31.22816 -31.15440 -31.15285 0.0000 0.0000 0.0000 0.0000
1202 0.00159 0.0 1913.7 -31.22717 -31.22717 -31.15444 -31.15285 0.0000 0.0000 0.0000 0.0000
1203 0.00162 0.0 1893.3 -31.22642 -31.22642 -31.15447 -31.15285 0.0000 0.0000 0.0000 0.0000
1204 0.00164 0.0 1879.8 -31.22593 -31.22593 -31.15449 -31.15285 0.0000 0.0000 0.0000 0.0000
1205 0.00164 0.0 1873.3 -31.22568 -31.22568 -31.15449 -31.15285 0.0000 0.0000 0.0000 0.0000
1206 0.00162 0.0 1873.6 -31.22567 -31.22567 -31.15448 -31.15285 0.0000 0.0000 0.0000 0.0000
1207 0.00159 0.0 1880.5 -31.22591 -31.22591 -31.15445 -31.15285 0.0000 0.0000 0.0000 0.0000
1208 0.00156 0.0 1893.9 -31.22638 -31.22638 -31.15441 -31.15285 0.0000 0.0000 0.0000 0.0000
1209 0.00152 0.0 1913.4 -31.22709 -31.22709 -31.15437 -31.15285 0.0000 0.0000 0.0000 0.0000
1210 0.00148 0.0 1938.8 -31.22802 -31.22802 -31.15434 -31.15285 0.0000 0.0000 0.0000 0.0000
1211 0.00146 0.0 1969.5 -31.22916 -31.22916 -31.15432 -31.15286 0.0000 0.0000 0.0000 0.0000
1212 0.00146 0.0 2005.3 -31.23052 -31.23052 -31.15432 -31.15286 0.0000 0.0000 0.0000 0.0000
1213 0.00148 0.0 2045.6 -31.23208 -31.23208 -31.15434 -31.15286 0.0000 0.0000 0.0000 0.0000
1214 0.00153 0.0 2090.0 -31.23381 -31.23381 -31.15438 -31.15286 0.0000 0.0000 0.0000 0.0000
1215 0.00159 0.0 2138.0 -31.23570 -31.23570 -31.15445 -31.15286 0.0000 0.0000 0.0000 0.0000
1216 0.00168 0.0 2189.1 -31.23773 -31.23773 -31.15454 -31.15286 0.0000 0.0000 0.0000 0.0000
1217 0.00178 0.0 2242.7 -31.23987 -31.23987 -31.15464 -31.15287 0.0000 0.0000 0.0000 0.0000
1218 0.00188 0.0 2298.5 -31.24209 -31.24209 -31.15474 -31.15287 0.0000 0.0000 0.0000 0.0000
1219 0.00197 0.0 2355.7 -31.24436 -31.24436 -31.15484 -31.15287 0.0000 0.0000 0.0000 0.0000
1220 0.00205 0.0 2414.1 -31.24666 -31.24666 -31.15492 -31.15287 0.0000 0.0000 0.0000 0.0000
1221 0.00210 0.0 2473.2 -31.24896 -31.24896 -31.15497 -31.15287 0.0000 0.0000 0.0000 0.0000
1222 0.00213 0.0 2532.4 -31.25124 -31.25124 -31.15500 -31.15287 0.0000 0.0000 0.0000 0.0000
1223 0.00213 0.0 2591.5 -31.25349 -31.25349 -31.15501 -31.15287 0.0000 0.0000 0.0000 0.0000
1224 0.00212 0.0 2650.1 -31.25570 -31.25570 -31.15500 -31.15287 0.0000 0.0000 0.0000 0.0000
1225 0.00211 0.0 2707.8 -31.25788 -31.25788 -31.15498 -31.15287 0.0000 0.0000 0.0000 0.0000
1226 0.00210 0.0 2764.5 -31.26002 -31.26002 -31.15497 -31.15287 0.0000 0.0000 0.0000 0.0000
1227 0.00211 0.0 2819.8 -31.26213 -31.26213 -31.15498 -31.15287 0.0000 0.0000 0.0000 0.0000
1228 0.00214 0.0 2873.6 -31.26422 -31.26422 -31.15501 -31.15287 0.0000 0.0000 0.0000 0.0000
1229 0.00222 0.0 2925.8 -31.26627 -31.26627 -31.15508 -31.15287 0.0000 0.0000 0.0000 0.0000
1230 0.00232 0.0 2976.1 -31.26829 -31.26829 -31.15519 -31.15287 0.0000 0.0000 0.0000 0.0000
1231 0.00245 0.0 3024.5 -31.27026 -31.27026 -31.15532 -31.15287 0.0000 0.0000 0.0000 0.0000
1232 0.00260 0.0 3070.9 -31.27217 -31.27217 -31.15547 -31.15287 0.0000 0.0000 0.0000 0.0000
1233 0.00274 0.0 3115.2 -31.27400 -31.27400 -31.15562 -31.15288 0.0000 0.0000 0.0000 0.0000
1234 0.00287 0.0 3157.4 -31.27573 -31.27573 -31.15574 -31.15288 0.0000 0.0000 0.0000 0.0000
1235 0.00296 0.0 3197.4 -31.27735 -31.27735 -31.15584 -31.15288 0.0000 0.0000 0.0000 0.0000
1236 0.00302 0.0 3235.1 -31.27884 -31.27884 -31.15590 -31.15288 0.0000 0.0000 0.0000 0.0000
1237 0.00303 0.0 3270.7 -31.28020 -31.28020 -31.15591 -31.15288 0.0000 0.0000 0.0000 0.0000
1238 0.00301 0.0 3304.0 -31.28144 -31.28144 -31.15588 -31.15288 0.0000 0.0000 0.0000 0.0000
1239 0.00295 0.0 3335.0 -31.28256 -31.28256 -31.15583 -31.15288 0.0000 0.0000 0.0000 0.0000
1240 0.00288 0.0 3363.8 -31.28359 -31.28359 -31.15576 -31.15287 0.0000 0.0000 0.0000 0.0000
1241 0.00281 0.0 3390.4 -31.28453 -31.28453 -31.15569 -31.15287 0.0000 0.0000 0.0000 0.0000
1242 0.00276 0.0 3414.7 -31.28540 -31.28540 -31.15563 -31.15287 0.0000 0.0000 0.0000 0.0000
1243 0.00274 0.0 3436.9 -31.28622 -31.28622 -31.15561 -31.15287 0.0000 0.0000 0.0000 0.0000
1244 0.00276 0.0 3456.9 -31.28700 -31.28700 -31.15563 -31.15287 0.0000 0.0000 0.0000 0.0000
1245 0.00282 0.0 3474.7 -31.28774 -31.28774 -31.15569 -31.15287 0.0000 0.0000 0.0000 0.0000
1246 0.00292 0.0 3490.5 -31.28844 -31.28844 -31.15579 -31.15287 0.0000 0.0000 0.0000 0.0000
1247 0.00306 0.0 3504.3 -31.28910 -31.28910 -31.15593 -31.15287 0.0000 0.0000 0.0000 0.0000
1248 0.00323 0.0 3516.1 -31.28971 -31.28971 -31.15610 -31.15287 0.0000 0.0000 0.0000 0.0000
1249 0.00341 0.0 3526.0 -31.29028 -31.29028 -31.15628 -31.15287 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 1250
1250 0.00360 0.0 3534.2 -31.29078 -31.29078 -31.15647 -31.15287 0.0000 0.0000 0.0000 0.0000
writing restart file: /scratch_local/acv0/espresso-serial/tmp//si_50.save
restart file written in 0.051 sec.
Averaged Physical Quantities
accomulated this run
ekinc : 0.11830 0.00076 (AU)
ekin : 12.16172 11.96040 (AU)
epot : -50.82721 -50.83230 (AU)
total energy : -31.01429 -31.19673 (AU)
temperature : 907.31091 1134.13864 (K )
enthalpy : -31.01429 -31.19673 (AU)
econs : -30.97981 -31.15363 (AU)
pressure : 1.13921 -1.68384 (Gpa)
volume : 1191.01600 1191.01600 (AU)
initialize : 0.43s CPU
total_time : 43.90s CPU ( 1000 calls, 0.044 s avg)
formf : 0.05s CPU
rhoofr : 10.84s CPU ( 1000 calls, 0.011 s avg)
vofrho : 11.00s CPU ( 1000 calls, 0.011 s avg)
dforce : 12.78s CPU ( 8000 calls, 0.002 s avg)
calphi : 0.16s CPU ( 1000 calls, 0.000 s avg)
ortho : 1.05s CPU ( 1000 calls, 0.001 s avg)
ortho_iter : 0.10s CPU ( 1000 calls, 0.000 s avg)
rsg : 0.23s CPU ( 1000 calls, 0.000 s avg)
rhoset : 0.31s CPU ( 1000 calls, 0.000 s avg)
updatc : 0.18s CPU ( 1000 calls, 0.000 s avg)
newd : 0.00s CPU ( 1000 calls, 0.000 s avg)
calbec : 0.52s CPU ( 1001 calls, 0.001 s avg)
prefor : 0.46s CPU ( 2001 calls, 0.000 s avg)
strucf : 0.43s CPU ( 1001 calls, 0.000 s avg)
nlfl : 0.00s CPU ( 1000 calls, 0.000 s avg)
nlfq : 1.59s CPU ( 1000 calls, 0.002 s avg)
nlsm1 : 0.52s CPU ( 3001 calls, 0.000 s avg)
nlsm2 : 1.54s CPU ( 1000 calls, 0.002 s avg)
fft : 3.26s CPU ( 3000 calls, 0.001 s avg)
ffts : 2.20s CPU ( 2000 calls, 0.001 s avg)
fftw : 15.44s CPU ( 24000 calls, 0.001 s avg)
CP : 44.39s CPU time, 44.65s wall time
This run was terminated on: 0: 0: 0 31Aug2009
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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