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=------------------------------------------------------------------------------=
CP: variable-cell Car-Parrinello molecular dynamics
using norm-conserving and ultrasoft Vanderbilt pseudopotentials
Version: 4.1 - Sat Sep 5 14:39:25 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: 18:19:36 6Sep2009
Serial Build
Job Title: O2 Crystal
Atomic Pseudopotentials Parameters
----------------------------------
Reading pseudopotential for specie # 1 from file :
/scratch_local/acv0/espresso-serial/pseudo/O.pbe-rrkjus.UPF
file type is 20: UPF
Main Simulation Parameters (from input)
---------------------------------------
Restart Mode = 1 restart
Number of MD Steps = 50
Print out every 10 MD Steps
Reads from unit = 53
Writes to unit = 53
MD Simulation time step = 12.00
Electronic fictitious mass (emass) = 900.00
emass cut-off = 2.80
Simulation Cell Parameters (from input)
external pressure = 0.00 [GPa]
wmass (calculated) = 4432.73 [AU]
ibrav = 14
alat = 12.00000000
a1 = 12.00000000 0.00000000 0.00000000
a2 = 0.00000000 12.00000000 0.00000000
a3 = 0.00000000 0.00000000 12.00000000
b1 = 0.08333333 0.00000000 0.00000000
b2 = 0.00000000 0.08333333 0.00000000
b3 = 0.00000000 0.00000000 0.08333333
omega = 1728.00000000
Energy Cut-offs
---------------
Ecutwfc = 30.0 Ry, Ecutrho = 240.0 Ry, Ecuts = 120.0 Ry
Gcutwfc = 10.5 , Gcutrho = 29.6 Gcuts = 20.9
NOTA BENE: refg, mmx = 0.050000 9600
Eigenvalues calculated without the kinetic term contribution
Orthog. with lagrange multipliers : eps = 0.10E-07, max = 20
verlet algorithm for electron dynamics
with friction frice = 0.1000 , grease = 1.0000
Electron dynamics : the temperature is not controlled
Electronic states
-----------------
Local Spin Density calculation
Number of Electron = 12
Spins up = 7, occupations:
1.00 1.00 1.00 1.00 1.00 1.00 1.00
Spins down = 5, occupations:
1.00 1.00 1.00 1.00 1.00
Exchange and correlations functionals
-------------------------------------
Using Local Density Approximation with
Exchange functional: SLATER
Correlation functional: PERDEW AND WANG
Using Generalized Gradient Corrections with
Exchange functional: PERDEW BURKE ERNZERHOF
Correlation functional: PERDEW BURKE ERNZERHOF
Exchange-correlation = SLA PW PBE PBE (1434)
Ions Simulation Parameters
--------------------------
Ions are not allowed to move
Initial random displacement of ionic coordinates
specie amplitude
1 0.600000
Ionic position (from input)
sorted by specie, and converted to real a.u. coordinates
Species 1 atoms = 2 mass = 29166.22 (a.u.), 16.00 (amu) rcmax = 1.00 (a.u.)
3.260309 2.287244 5.163090
3.260309 2.287244 7.479148
Ionic position will be re-read from restart file
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 12.0000 0.0000 0.0000 1.0000 0.0000 0.0000
2 0.0000 12.0000 0.0000 0.0000 1.0000 0.0000
3 0.0000 0.0000 12.0000 0.0000 0.0000 1.0000
Stick Mesh
----------
nst = 1375, nstw = 175, nsts = 685
n.st n.stw n.sts n.g n.gw n.gs
min 2749 349 1369 108671 4801 38401
max 2749 349 1369 108671 4801 38401
2749 349 1369 108671 4801 38401
Real Mesh
---------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
60 60 60 60 60 60 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 60 60 60
Local number of cell to store the grid ( nnrx ) = 216000
Number of x-y planes for each processors:
nr3l = 60
Smooth Real Mesh
----------------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
45 45 45 45 45 45 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 45 45 45
Local number of cell to store the grid ( nnrx ) = 91125
Number of x-y planes for each processors:
nr3sl = 45
Small Box Real Mesh
-------------------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
24 24 24 24 24 24 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 24 24 24
Local number of cell to store the grid ( nnrx ) = 13824
unit vectors of box grid cell
in real space: in reciprocal space:
4.8000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 4.8000 0.0000 0.0000 1.0000 0.0000
0.0000 0.0000 4.8000 0.0000 0.0000 1.0000
Reciprocal Space Mesh
---------------------
Large Mesh
Global(ngmt) MinLocal MaxLocal Average
54336 54336 54336 54336.00
Smooth Mesh
Global(ngst) MinLocal MaxLocal Average
19201 19201 19201 19201.00
Wave function Mesh
Global(ngwt) MinLocal MaxLocal Average
2401 2401 2401 2401.00
Small box Mesh
ngb = 3490 not distributed to processors
System geometry initialization
------------------------------
Scaled positions from standard input
O 0.271692E+00 0.190604E+00 0.430258E+00
O 0.271692E+00 0.190604E+00 0.623262E+00
ibrav = 14 cell parameters
12.00000 0.00000 0.00000
0.00000 12.00000 0.00000
0.00000 0.00000 12.00000
Pseudopotentials initialization
-------------------------------
nlinit nh(is), ngb, is, kkbeta, lmaxq = 8 3490 1
865 3
qqq
-0.1022 0.5410 0.0000 0.0000
0.5410 -2.5883 0.0000 0.0000
0.0000 0.0000 0.2297 0.2861
0.0000 0.0000 0.2861 0.3565
Common initialization
Specie: 1
1 indv= 1 ang. mom= 0
2 indv= 2 ang. mom= 0
3 indv= 3 ang. mom= 1
4 indv= 3 ang. mom= 1
5 indv= 3 ang. mom= 1
6 indv= 4 ang. mom= 1
7 indv= 4 ang. mom= 1
8 indv= 4 ang. mom= 1
dion
0.4798 -1.3236 0.0000 0.0000
-1.3236 2.2757 0.0000 0.0000
0.0000 0.0000 0.6278 0.8512
0.0000 0.0000 0.8512 1.1500
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//o2_53.save
restart file read in 0.031 sec.
Randomization of SCALED ionic coordinates
Species 1 atoms = 2
Old Positions New Positions
0.271668 0.190575 0.429347 0.264694 0.183602 0.422374
0.271717 0.190632 0.624172 0.261984 0.180900 0.614440
formf: eself= 28.72384
formf: vps(g=0)= -0.0087653 rhops(g=0)= -0.0034722
formf: sum_g vps(g)= -2.4887968 sum_g rhops(g)= -0.5404975
Delta V(G=0): 0.021817Ry, 0.593660eV
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
161 0.06416 0.0 0.0 -31.23502 -31.23502 -31.23502 -31.17086 0.0000 0.0000 0.0000 0.0000
162 0.15488 0.0 0.0 -31.49201 -31.49201 -31.49201 -31.33713 0.0000 0.0000 0.0000 0.0000
163 0.20106 0.0 0.0 -31.64323 -31.64323 -31.64323 -31.44217 0.0000 0.0000 0.0000 0.0000
164 0.19920 0.0 0.0 -31.72420 -31.72420 -31.72420 -31.52499 0.0000 0.0000 0.0000 0.0000
165 0.13899 0.0 0.0 -31.72673 -31.72673 -31.72673 -31.58774 0.0000 0.0000 0.0000 0.0000
166 0.07054 0.0 0.0 -31.69394 -31.69394 -31.69394 -31.62341 0.0000 0.0000 0.0000 0.0000
167 0.03052 0.0 0.0 -31.67100 -31.67100 -31.67100 -31.64048 0.0000 0.0000 0.0000 0.0000
168 0.02399 0.0 0.0 -31.67592 -31.67592 -31.67592 -31.65192 0.0000 0.0000 0.0000 0.0000
169 0.03421 0.0 0.0 -31.70005 -31.70005 -31.70005 -31.66584 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 170
from rhoofr: total integrated electronic density
spin up
in g-space = 7.000000 in r-space = 7.000000
spin down
in g-space = 5.000000 in r-space = 5.000000
total energy = -31.72501 Hartree a.u.
kinetic energy = 13.28854 Hartree a.u.
electrostatic energy = -28.31165 Hartree a.u.
esr = 0.33032 Hartree a.u.
eself = 28.72384 Hartree a.u.
pseudopotential energy = -16.79180 Hartree a.u.
n-l pseudopotential energy = 6.90034 Hartree a.u.
exchange-correlation energy = -6.81045 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-32.83 -20.55 -13.66 -13.44 -13.23 -6.91 -6.90
Eigenvalues (eV), kp = 1 , spin = 2
-31.55 -18.70 -12.58 -11.46 -11.43
Allocated memory (kb) = 107356
CELL_PARAMETERS
12.00000000 0.00000000 0.00000000
0.00000000 12.00000000 0.00000000
0.00000000 0.00000000 12.00000000
System Density [g/cm^3] : 0.2075
Center of mass square displacement (a.u.): 0.030143
Total stress (GPa)
-26.46026403 3.95853467 -5.56408686
1.38605358 -27.39634325 -2.28071554
-1.31721942 -1.29313711 -16.84437063
ATOMIC_POSITIONS
O 0.317633E+01 0.220322E+01 0.506848E+01
O 0.314381E+01 0.217079E+01 0.737328E+01
ATOMIC_VELOCITIES
O 0.336807E-06 0.174517E-06 -0.360748E-05
O 0.291648E-06 0.126050E-06 0.372446E-05
Forces acting on atoms (au):
O -0.257728E+00 -0.257081E+00 -0.208817E+00
O -0.348284E+00 -0.348057E+00 -0.258570E+00
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.00 0.0006
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
170 0.04214 0.0 0.0 -31.72501 -31.72501 -31.72501 -31.68287 0.0000 0.0000 0.0000 0.0000
171 0.03931 0.0 0.0 -31.73874 -31.73874 -31.73874 -31.69943 0.0000 0.0000 0.0000 0.0000
172 0.02862 0.0 0.0 -31.74085 -31.74085 -31.74085 -31.71223 0.0000 0.0000 0.0000 0.0000
173 0.01741 0.0 0.0 -31.73796 -31.73796 -31.73796 -31.72055 0.0000 0.0000 0.0000 0.0000
174 0.01063 0.0 0.0 -31.73638 -31.73638 -31.73638 -31.72576 0.0000 0.0000 0.0000 0.0000
175 0.00858 0.0 0.0 -31.73828 -31.73828 -31.73828 -31.72970 0.0000 0.0000 0.0000 0.0000
176 0.00887 0.0 0.0 -31.74233 -31.74233 -31.74233 -31.73346 0.0000 0.0000 0.0000 0.0000
177 0.00907 0.0 0.0 -31.74629 -31.74629 -31.74629 -31.73723 0.0000 0.0000 0.0000 0.0000
178 0.00821 0.0 0.0 -31.74892 -31.74892 -31.74892 -31.74070 0.0000 0.0000 0.0000 0.0000
179 0.00661 0.0 0.0 -31.75020 -31.75020 -31.75020 -31.74360 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 180
from rhoofr: total integrated electronic density
spin up
in g-space = 7.000000 in r-space = 7.000000
spin down
in g-space = 5.000000 in r-space = 5.000000
total energy = -31.75077 Hartree a.u.
kinetic energy = 13.29427 Hartree a.u.
electrostatic energy = -28.31733 Hartree a.u.
esr = 0.33032 Hartree a.u.
eself = 28.72384 Hartree a.u.
pseudopotential energy = -16.87015 Hartree a.u.
n-l pseudopotential energy = 6.96419 Hartree a.u.
exchange-correlation energy = -6.82175 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-32.76 -20.40 -13.34 -13.32 -13.27 -6.80 -6.80
Eigenvalues (eV), kp = 1 , spin = 2
-31.48 -18.52 -12.40 -11.35 -11.35
Allocated memory (kb) = 107356
CELL_PARAMETERS
12.00000000 0.00000000 0.00000000
0.00000000 12.00000000 0.00000000
0.00000000 0.00000000 12.00000000
System Density [g/cm^3] : 0.2075
Center of mass square displacement (a.u.): 0.030143
Total stress (GPa)
-26.32803947 4.00992124 -5.45984901
1.04347331 -27.12553288 -1.55806293
-1.52806549 -1.30220478 -16.95796022
ATOMIC_POSITIONS
O 0.317633E+01 0.220322E+01 0.506848E+01
O 0.314381E+01 0.217079E+01 0.737328E+01
ATOMIC_VELOCITIES
O 0.336807E-06 0.174517E-06 -0.360748E-05
O 0.291648E-06 0.126050E-06 0.372446E-05
Forces acting on atoms (au):
O -0.753867E-01 -0.747373E-01 -0.244852E-01
O -0.877398E-01 -0.875169E-01 0.503604E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.00 0.0006
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
180 0.00494 0.0 0.0 -31.75077 -31.75077 -31.75077 -31.74583 0.0000 0.0000 0.0000 0.0000
181 0.00363 0.0 0.0 -31.75113 -31.75113 -31.75113 -31.74751 0.0000 0.0000 0.0000 0.0000
182 0.00274 0.0 0.0 -31.75152 -31.75152 -31.75152 -31.74877 0.0000 0.0000 0.0000 0.0000
183 0.00216 0.0 0.0 -31.75192 -31.75192 -31.75192 -31.74975 0.0000 0.0000 0.0000 0.0000
184 0.00178 0.0 0.0 -31.75231 -31.75231 -31.75231 -31.75053 0.0000 0.0000 0.0000 0.0000
185 0.00152 0.0 0.0 -31.75271 -31.75271 -31.75271 -31.75119 0.0000 0.0000 0.0000 0.0000
186 0.00136 0.0 0.0 -31.75313 -31.75313 -31.75313 -31.75177 0.0000 0.0000 0.0000 0.0000
187 0.00122 0.0 0.0 -31.75352 -31.75352 -31.75352 -31.75229 0.0000 0.0000 0.0000 0.0000
188 0.00105 0.0 0.0 -31.75381 -31.75381 -31.75381 -31.75276 0.0000 0.0000 0.0000 0.0000
189 0.00084 0.0 0.0 -31.75397 -31.75397 -31.75397 -31.75313 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 190
from rhoofr: total integrated electronic density
spin up
in g-space = 7.000000 in r-space = 7.000000
spin down
in g-space = 5.000000 in r-space = 5.000000
total energy = -31.75404 Hartree a.u.
kinetic energy = 13.28547 Hartree a.u.
electrostatic energy = -28.31706 Hartree a.u.
esr = 0.33032 Hartree a.u.
eself = 28.72384 Hartree a.u.
pseudopotential energy = -16.85764 Hartree a.u.
n-l pseudopotential energy = 6.95530 Hartree a.u.
exchange-correlation energy = -6.82011 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-32.80 -20.41 -13.35 -13.35 -13.29 -6.82 -6.82
Eigenvalues (eV), kp = 1 , spin = 2
-31.52 -18.54 -12.40 -11.37 -11.37
Allocated memory (kb) = 107356
CELL_PARAMETERS
12.00000000 0.00000000 0.00000000
0.00000000 12.00000000 0.00000000
0.00000000 0.00000000 12.00000000
System Density [g/cm^3] : 0.2075
Center of mass square displacement (a.u.): 0.030143
Total stress (GPa)
-26.43547847 3.50007669 -5.70812445
0.70878785 -27.18670149 -1.81013130
-1.93105713 -1.66435698 -16.98880097
ATOMIC_POSITIONS
O 0.317633E+01 0.220322E+01 0.506848E+01
O 0.314381E+01 0.217079E+01 0.737328E+01
ATOMIC_VELOCITIES
O 0.336807E-06 0.174517E-06 -0.360748E-05
O 0.291648E-06 0.126050E-06 0.372446E-05
Forces acting on atoms (au):
O 0.205621E-01 0.212087E-01 -0.869510E-02
O 0.267188E-01 0.269489E-01 0.488526E-01
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.00 0.0006
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
190 0.00062 0.0 0.0 -31.75404 -31.75404 -31.75404 -31.75341 0.0000 0.0000 0.0000 0.0000
191 0.00044 0.0 0.0 -31.75406 -31.75406 -31.75406 -31.75362 0.0000 0.0000 0.0000 0.0000
192 0.00034 0.0 0.0 -31.75411 -31.75411 -31.75411 -31.75377 0.0000 0.0000 0.0000 0.0000
193 0.00030 0.0 0.0 -31.75420 -31.75420 -31.75420 -31.75390 0.0000 0.0000 0.0000 0.0000
194 0.00028 0.0 0.0 -31.75430 -31.75430 -31.75430 -31.75402 0.0000 0.0000 0.0000 0.0000
195 0.00026 0.0 0.0 -31.75439 -31.75439 -31.75439 -31.75413 0.0000 0.0000 0.0000 0.0000
196 0.00021 0.0 0.0 -31.75444 -31.75444 -31.75444 -31.75423 0.0000 0.0000 0.0000 0.0000
197 0.00016 0.0 0.0 -31.75446 -31.75446 -31.75446 -31.75430 0.0000 0.0000 0.0000 0.0000
198 0.00011 0.0 0.0 -31.75446 -31.75446 -31.75446 -31.75435 0.0000 0.0000 0.0000 0.0000
199 0.00008 0.0 0.0 -31.75447 -31.75447 -31.75447 -31.75439 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 200
from rhoofr: total integrated electronic density
spin up
in g-space = 7.000000 in r-space = 7.000000
spin down
in g-space = 5.000000 in r-space = 5.000000
total energy = -31.75448 Hartree a.u.
kinetic energy = 13.28201 Hartree a.u.
electrostatic energy = -28.31719 Hartree a.u.
esr = 0.33032 Hartree a.u.
eself = 28.72384 Hartree a.u.
pseudopotential energy = -16.84614 Hartree a.u.
n-l pseudopotential energy = 6.94474 Hartree a.u.
exchange-correlation energy = -6.81789 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-32.81 -20.42 -13.36 -13.36 -13.32 -6.84 -6.84
Eigenvalues (eV), kp = 1 , spin = 2
-31.53 -18.56 -12.43 -11.39 -11.39
Allocated memory (kb) = 107356
CELL_PARAMETERS
12.00000000 0.00000000 0.00000000
0.00000000 12.00000000 0.00000000
0.00000000 0.00000000 12.00000000
System Density [g/cm^3] : 0.2075
Center of mass square displacement (a.u.): 0.030143
Total stress (GPa)
-26.46928565 3.56088390 -5.59406456
0.79490105 -27.25785824 -1.79362534
-1.85364056 -1.59943633 -17.03558037
ATOMIC_POSITIONS
O 0.317633E+01 0.220322E+01 0.506848E+01
O 0.314381E+01 0.217079E+01 0.737328E+01
ATOMIC_VELOCITIES
O 0.336807E-06 0.174517E-06 -0.360748E-05
O 0.291648E-06 0.126050E-06 0.372446E-05
Forces acting on atoms (au):
O -0.214109E-02 -0.149507E-02 -0.287224E-01
O -0.299707E-02 -0.277100E-02 0.218141E-01
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.00 0.0006
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
200 0.00007 0.0 0.0 -31.75448 -31.75448 -31.75448 -31.75442 0.0000 0.0000 0.0000 0.0000
writing restart file: /scratch_local/acv0/espresso-serial/tmp//o2_53.save
restart file written in 0.151 sec.
201 0.00006 0.0 0.0 -31.75451 -31.75451 -31.75451 -31.75444 0.0000 0.0000 0.0000 0.0000
202 0.00006 0.0 0.0 -31.75453 -31.75453 -31.75453 -31.75447 0.0000 0.0000 0.0000 0.0000
203 0.00006 0.0 0.0 -31.75455 -31.75455 -31.75455 -31.75449 0.0000 0.0000 0.0000 0.0000
204 0.00004 0.0 0.0 -31.75456 -31.75456 -31.75456 -31.75451 0.0000 0.0000 0.0000 0.0000
205 0.00003 0.0 0.0 -31.75456 -31.75456 -31.75456 -31.75453 0.0000 0.0000 0.0000 0.0000
206 0.00002 0.0 0.0 -31.75456 -31.75456 -31.75456 -31.75454 0.0000 0.0000 0.0000 0.0000
207 0.00002 0.0 0.0 -31.75456 -31.75456 -31.75456 -31.75454 0.0000 0.0000 0.0000 0.0000
208 0.00001 0.0 0.0 -31.75456 -31.75456 -31.75456 -31.75455 0.0000 0.0000 0.0000 0.0000
209 0.00001 0.0 0.0 -31.75457 -31.75457 -31.75457 -31.75455 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 210
from rhoofr: total integrated electronic density
spin up
in g-space = 7.000000 in r-space = 7.000000
spin down
in g-space = 5.000000 in r-space = 5.000000
total energy = -31.75457 Hartree a.u.
kinetic energy = 13.27952 Hartree a.u.
electrostatic energy = -28.31704 Hartree a.u.
esr = 0.33032 Hartree a.u.
eself = 28.72384 Hartree a.u.
pseudopotential energy = -16.84151 Hartree a.u.
n-l pseudopotential energy = 6.94130 Hartree a.u.
exchange-correlation energy = -6.81684 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-32.82 -20.43 -13.37 -13.37 -13.33 -6.85 -6.85
Eigenvalues (eV), kp = 1 , spin = 2
-31.54 -18.57 -12.44 -11.40 -11.40
Allocated memory (kb) = 107356
CELL_PARAMETERS
12.00000000 0.00000000 0.00000000
0.00000000 12.00000000 0.00000000
0.00000000 0.00000000 12.00000000
System Density [g/cm^3] : 0.2075
Center of mass square displacement (a.u.): 0.030143
Total stress (GPa)
-26.53778523 3.60517875 -5.57743696
0.82252215 -27.32515015 -1.74948143
-1.83011262 -1.56416554 -17.06189551
ATOMIC_POSITIONS
O 0.317633E+01 0.220322E+01 0.506848E+01
O 0.314381E+01 0.217079E+01 0.737328E+01
ATOMIC_VELOCITIES
O 0.336807E-06 0.174517E-06 -0.360748E-05
O 0.291648E-06 0.126050E-06 0.372446E-05
Forces acting on atoms (au):
O 0.166783E-02 0.231388E-02 -0.258080E-01
O 0.557691E-03 0.786025E-03 0.258058E-01
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.00 0.0006
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
210 0.00001 0.0 0.0 -31.75457 -31.75457 -31.75457 -31.75456 0.0000 0.0000 0.0000 0.0000
writing restart file: /scratch_local/acv0/espresso-serial/tmp//o2_53.save
restart file written in 0.149 sec.
Averaged Physical Quantities
accomulated this run
ekinc : 0.43672 0.02243 (AU)
ekin : 13.71943 13.29536 (AU)
epot : -51.04489 -51.95567 (AU)
total energy : -30.47723 -31.72670 (AU)
temperature : 0.17226 0.00000 (K )
enthalpy : -30.47723 -31.72670 (AU)
econs : -30.47723 -31.72670 (AU)
pressure : -14.06067 -23.44120 (Gpa)
volume : 1728.00000 1728.00000 (AU)
initialize : 9.51s CPU
total_time : 79.33s CPU ( 50 calls, 1.587 s avg)
formf : 0.52s CPU
rhoofr : 21.72s CPU ( 50 calls, 0.434 s avg)
vofrho : 47.87s CPU ( 50 calls, 0.957 s avg)
dforce : 3.25s CPU ( 300 calls, 0.011 s avg)
calphi : 0.05s CPU ( 50 calls, 0.001 s avg)
ortho : 0.26s CPU ( 50 calls, 0.005 s avg)
ortho_iter : 0.01s CPU ( 100 calls, 0.000 s avg)
rsg : 0.01s CPU ( 100 calls, 0.000 s avg)
rhoset : 0.02s CPU ( 100 calls, 0.000 s avg)
updatc : 0.02s CPU ( 100 calls, 0.000 s avg)
newd : 4.73s CPU ( 50 calls, 0.095 s avg)
calbec : 0.00s CPU ( 51 calls, 0.000 s avg)
prefor : 0.02s CPU ( 51 calls, 0.000 s avg)
strucf : 0.00s CPU
nlfl : 0.00s CPU ( 50 calls, 0.000 s avg)
nlfq : 0.29s CPU ( 50 calls, 0.006 s avg)
rhov : 1.59s CPU ( 50 calls, 0.032 s avg)
nlsm1 : 0.20s CPU ( 151 calls, 0.001 s avg)
nlsm2 : 0.29s CPU ( 50 calls, 0.006 s avg)
fft : 20.98s CPU ( 1150 calls, 0.018 s avg)
ffts : 0.82s CPU ( 100 calls, 0.008 s avg)
fftw : 3.95s CPU ( 900 calls, 0.004 s avg)
fftb : 1.95s CPU ( 3100 calls, 0.001 s avg)
CP : 1m28.97s CPU time, 1m30.89s wall time
This run was terminated on: 18:21: 7 6Sep2009
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JOB DONE.
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