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quantum-espresso/CPV/tests/sio2-us-lda.ref2

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Program CP v.> 4.2 starts on 2Feb2011 at 9:51:47
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
Waiting for input...
Job Title: MD Simulation
Atomic Pseudopotentials Parameters
----------------------------------
Reading pseudopotential for specie # 1 from file :
/home/giannozz/CVS/espresso2/pseudo/O.pz-rrkjus.UPF
file type is 20: UPF
Reading pseudopotential for specie # 2 from file :
/home/giannozz/CVS/espresso2/pseudo/Si.pz-vbc.UPF
file type is 20: UPF
Main Simulation Parameters (from input)
---------------------------------------
Restart Mode = 0 reset_counters
Number of MD Steps = 50
Print out every 10 MD Steps
Reads from unit = 91
Writes to unit = 92
MD Simulation time step = 15.00
Electronic fictitious mass (emass) = 700.00
emass cut-off = 3.00
Simulation Cell Parameters (from input)
external pressure = 0.00 [KBar]
wmass (calculated) = 49868.25 [AU]
ibrav = 8
alat = 9.28990000
a1 = 9.28990000 0.00000000 0.00000000
a2 = 0.00000000 16.09066419 0.00000000
a3 = 0.00000000 0.00000000 10.21470954
b1 = 0.10764379 0.00000000 0.00000000
b2 = 0.00000000 0.06214784 0.00000000
b3 = 0.00000000 0.00000000 0.09789804
omega = 1526.90153773
Energy Cut-offs
---------------
Ecutwfc = 20.0 Ry, Ecutrho = 150.0 Ry, Ecuts = 80.0 Ry
Gcutwfc = 6.6 , Gcutrho = 18.1 Gcuts = 13.2
modified kinetic energy functional, with parameters:
ecutz = 150.0000 ecsig = 2.0000 ecfix = 16.00
NOTA BENE: refg, mmx = 0.050000 6000
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 = 0.2000 , grease = 1.0000
Electron dynamics : the temperature is not controlled
Electronic states
-----------------
Number of Electron = 96, of States = 48
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 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 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)
EXX-fraction = 0.00
Ions Simulation Parameters
--------------------------
Ions are not allowed to move
Ionic position (from input)
sorted by specie, and converted to real a.u. coordinates
Species 1 atoms = 12 mass = 29166.22 (a.u.), 16.00 (amu) rcmax = 1.00 (a.u.)
3.188294 14.832370 1.228830
7.832315 6.787040 1.228830
2.074435 5.995380 4.737583
6.720314 14.042319 4.737583
3.963071 11.269898 7.878606
8.608021 3.222959 7.878606
3.963071 4.819153 9.146251
8.608021 12.864483 9.146251
3.187365 1.256681 5.580296
7.833244 9.302011 5.580296
2.075364 10.092062 2.073586
6.719385 2.046732 2.073586
Species 2 atoms = 6 mass = 51040.88 (a.u.), 28.00 (amu) rcmax = 1.00 (a.u.)
0.288916 8.045330 3.404563
4.933866 0.000000 3.404563
2.133890 12.277174 -0.041880
6.778840 4.231844 -0.041880
2.133890 3.813486 6.852027
6.778840 11.858816 6.852027
Ionic position will be re-read from restart file
Cell Dynamics Parameters (from STDIN)
-------------------------------------
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 9.2899 0.0000 0.0000 1.0000 0.0000 0.0000
2 0.0000 16.0907 0.0000 0.0000 0.5773 0.0000
3 0.0000 0.0000 10.2147 0.0000 0.0000 0.9095
Stick Mesh
----------
nst = 892, nstw = 120, nsts = 476
n.st n.stw n.sts n.g n.gw n.gs
min 1783 239 951 47285 2305 18431
max 1783 239 951 47285 2305 18431
1783 239 951 47285 2305 18431
Real Mesh
---------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
40 64 40 40 64 40 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 40 64 40
Local number of cell to store the grid ( nrxx ) = 102400
Number of x-y planes for each processors:
nr3l = 40
Smooth Real Mesh
----------------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
27 45 30 27 45 30 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 27 45 30
Local number of cell to store the grid ( nrxx ) = 36450
Number of x-y planes for each processors:
nr3sl = 30
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 ( nrxx ) = 13824
unit vectors of box grid cell
in real space: in reciprocal space:
5.5739 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 6.0340 0.0000 0.0000 0.9238 0.0000
0.0000 0.0000 6.1288 0.0000 0.0000 0.9095
Reciprocal Space Mesh
---------------------
Large Mesh
Global(ngm_g) MinLocal MaxLocal Average
23643 23643 23643 23643.00
Smooth Mesh
Global(ngms_g) MinLocal MaxLocal Average
9216 9216 9216 9216.00
Wave function Mesh
Global(ngw_g) MinLocal MaxLocal Average
1153 1153 1153 1153.00
Small box Mesh
ngb = 3183 not distributed to processors
System geometry initialization
------------------------------
Scaled positions from standard input
O 0.343200E+00 0.921800E+00 0.120300E+00
O 0.843100E+00 0.421800E+00 0.120300E+00
O 0.223300E+00 0.372600E+00 0.463800E+00
O 0.723400E+00 0.872700E+00 0.463800E+00
O 0.426600E+00 0.700400E+00 0.771300E+00
O 0.926600E+00 0.200300E+00 0.771300E+00
O 0.426600E+00 0.299500E+00 0.895400E+00
O 0.926600E+00 0.799500E+00 0.895400E+00
O 0.343100E+00 0.781000E-01 0.546300E+00
O 0.843200E+00 0.578100E+00 0.546300E+00
O 0.223400E+00 0.627200E+00 0.203000E+00
O 0.723300E+00 0.127200E+00 0.203000E+00
Si 0.311000E-01 0.500000E+00 0.333300E+00
Si 0.531100E+00 0.000000E+00 0.333300E+00
Si 0.229700E+00 0.763000E+00 -0.410000E-02
Si 0.729700E+00 0.263000E+00 -0.410000E-02
Si 0.229700E+00 0.237000E+00 0.670800E+00
Si 0.729700E+00 0.737000E+00 0.670800E+00
ibrav = 8 cell parameters
9.28990 0.00000 0.00000
0.00000 16.09066 0.00000
0.00000 0.00000 10.21471
Pseudopotentials initialization
-------------------------------
nlinit nh(is), ngb, is, kkbeta, lmaxq = 8 3183 1
865 3
qqq
-0.0987 0.4865 0.0000 0.0000
0.4865 -2.1787 0.0000 0.0000
0.0000 0.0000 0.2330 0.2950
0.0000 0.0000 0.2950 0.3737
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
0.4817 -1.2813 0.0000 0.0000
-1.2813 2.3075 0.0000 0.0000
0.0000 0.0000 0.6338 0.8752
0.0000 0.0000 0.8752 1.2039
Specie: 2
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: /home/giannozz/CVS/espresso2/tmp//sio2_91.save
restart file read in 0.025 sec.
formf: eself= 210.64152
formf: vps(g=0)= -0.0099256 rhops(g=0)= -0.0039295
formf: sum_g vps(g)= -2.2959144 sum_g rhops(g)= -0.5407261
formf: vps(g=0)= -0.0098400 rhops(g=0)= -0.0026197
formf: sum_g vps(g)= -2.3753533 sum_g rhops(g)= -0.3604841
Delta V(G=0): 0.197519Ry, 5.374775eV
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1 0.73509 0.0 0.0 -204.86293 -204.86293 -204.86293 -204.12784 0.0000 0.0000 0.0000 0.0000
2 1.68082 0.0 0.0 -207.00178 -207.00178 -207.00178 -205.32097 0.0000 0.0000 0.0000 0.0000
3 1.91098 0.0 0.0 -208.73235 -208.73235 -208.73235 -206.82137 0.0000 0.0000 0.0000 0.0000
4 1.52425 0.0 0.0 -209.65541 -209.65541 -209.65541 -208.13116 0.0000 0.0000 0.0000 0.0000
5 1.09477 0.0 0.0 -210.22113 -210.22113 -210.22113 -209.12635 0.0000 0.0000 0.0000 0.0000
6 0.84015 0.0 0.0 -210.72569 -210.72569 -210.72569 -209.88554 0.0000 0.0000 0.0000 0.0000
7 0.68573 0.0 0.0 -211.18373 -211.18373 -211.18373 -210.49799 0.0000 0.0000 0.0000 0.0000
8 0.53952 0.0 0.0 -211.52848 -211.52848 -211.52848 -210.98896 0.0000 0.0000 0.0000 0.0000
9 0.38188 0.0 0.0 -211.73373 -211.73373 -211.73373 -211.35184 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 10
from rhoofr: total integrated electronic density
in g-space = 96.000000 in r-space = 96.000000
total energy = -211.83104 Hartree a.u.
kinetic energy = 94.56849 Hartree a.u.
electrostatic energy = -198.30035 Hartree a.u.
esr = 0.42693 Hartree a.u.
eself = 210.64152 Hartree a.u.
pseudopotential energy = -96.06799 Hartree a.u.
n-l pseudopotential energy = 36.43065 Hartree a.u.
exchange-correlation energy = -48.46185 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-23.77 -23.27 -22.92 -22.49 -22.38 -22.29 -21.96 -21.87 -21.81 -21.77
-21.66 -21.56 -11.71 -11.58 -11.40 -10.77 -9.19 -8.79 -8.74 -8.68
-8.65 -8.50 -8.40 -7.80 -6.58 -6.29 -6.17 -6.14 -6.07 -5.96
-5.68 -5.33 -5.31 -4.96 -4.75 -4.65 -4.48 -4.46 -4.19 -4.13
-4.12 -3.94 -3.80 -3.65 -3.37 -3.28 -3.18 -3.09
Allocated memory (kb) = 25984
CELL_PARAMETERS
9.28990000 0.00000000 0.00000000
0.00000000 16.09066419 0.00000000
0.00000000 0.00000000 10.21470954
System Density [g/cm^3] : 2.6421
Center of mass square displacement (a.u.): 0.000000
ATOMIC_POSITIONS
O 0.318829E+01 0.148324E+02 0.122883E+01
O 0.783231E+01 0.678704E+01 0.122883E+01
O 0.207443E+01 0.599538E+01 0.473758E+01
O 0.672031E+01 0.140423E+02 0.473758E+01
O 0.396307E+01 0.112699E+02 0.787861E+01
O 0.860802E+01 0.322296E+01 0.787861E+01
O 0.396307E+01 0.481915E+01 0.914625E+01
O 0.860802E+01 0.128645E+02 0.914625E+01
O 0.318736E+01 0.125668E+01 0.558030E+01
O 0.783324E+01 0.930201E+01 0.558030E+01
O 0.207536E+01 0.100921E+02 0.207359E+01
O 0.671938E+01 0.204673E+01 0.207359E+01
Si 0.288916E+00 0.804533E+01 0.340456E+01
Si 0.493387E+01 0.000000E+00 0.340456E+01
Si 0.213389E+01 0.122772E+02 -0.418803E-01
Si 0.677884E+01 0.423184E+01 -0.418803E-01
Si 0.213389E+01 0.381349E+01 0.685203E+01
Si 0.677884E+01 0.118588E+02 0.685203E+01
ATOMIC_VELOCITIES
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
Si 0.000000E+00 0.000000E+00 0.000000E+00
Si 0.000000E+00 0.000000E+00 0.000000E+00
Si 0.000000E+00 0.000000E+00 0.000000E+00
Si 0.000000E+00 0.000000E+00 0.000000E+00
Si 0.000000E+00 0.000000E+00 0.000000E+00
Si 0.000000E+00 0.000000E+00 0.000000E+00
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.00 0.0000
2 0.00 0.0000
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
10 0.23919 0.0 0.0 -211.83104 -211.83104 -211.83104 -211.59185 0.0000 0.0000 0.0000 0.0000
11 0.13659 0.0 0.0 -211.87178 -211.87178 -211.87178 -211.73519 0.0000 0.0000 0.0000 0.0000
12 0.07758 0.0 0.0 -211.89469 -211.89469 -211.89469 -211.81711 0.0000 0.0000 0.0000 0.0000
13 0.04927 0.0 0.0 -211.91593 -211.91593 -211.91593 -211.86665 0.0000 0.0000 0.0000 0.0000
14 0.03608 0.0 0.0 -211.93693 -211.93693 -211.93693 -211.90085 0.0000 0.0000 0.0000 0.0000
15 0.02766 0.0 0.0 -211.95415 -211.95415 -211.95415 -211.92649 0.0000 0.0000 0.0000 0.0000
16 0.02017 0.0 0.0 -211.96567 -211.96567 -211.96567 -211.94550 0.0000 0.0000 0.0000 0.0000
17 0.01346 0.0 0.0 -211.97212 -211.97212 -211.97212 -211.95866 0.0000 0.0000 0.0000 0.0000
18 0.00825 0.0 0.0 -211.97527 -211.97527 -211.97527 -211.96702 0.0000 0.0000 0.0000 0.0000
19 0.00490 0.0 0.0 -211.97696 -211.97696 -211.97696 -211.97205 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 20
from rhoofr: total integrated electronic density
in g-space = 96.000000 in r-space = 96.000000
total energy = -211.97826 Hartree a.u.
kinetic energy = 94.60647 Hartree a.u.
electrostatic energy = -198.25044 Hartree a.u.
esr = 0.42693 Hartree a.u.
eself = 210.64152 Hartree a.u.
pseudopotential energy = -96.26968 Hartree a.u.
n-l pseudopotential energy = 36.46666 Hartree a.u.
exchange-correlation energy = -48.53127 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-23.65 -23.19 -22.78 -22.32 -22.25 -22.23 -21.78 -21.78 -21.75 -21.73
-21.70 -21.69 -11.61 -11.56 -11.40 -10.73 -9.15 -8.70 -8.69 -8.66
-8.64 -8.44 -8.41 -7.74 -6.24 -6.09 -6.07 -6.01 -5.95 -5.69
-5.64 -5.25 -5.19 -4.80 -4.78 -4.41 -4.38 -4.35 -4.18 -4.04
-4.00 -3.96 -3.69 -3.63 -3.26 -3.25 -3.18 -3.00
Allocated memory (kb) = 25984
CELL_PARAMETERS
9.28990000 0.00000000 0.00000000
0.00000000 16.09066419 0.00000000
0.00000000 0.00000000 10.21470954
System Density [g/cm^3] : 2.6421
Center of mass square displacement (a.u.): 0.000000
ATOMIC_POSITIONS
O 0.318829E+01 0.148324E+02 0.122883E+01
O 0.783231E+01 0.678704E+01 0.122883E+01
O 0.207443E+01 0.599538E+01 0.473758E+01
O 0.672031E+01 0.140423E+02 0.473758E+01
O 0.396307E+01 0.112699E+02 0.787861E+01
O 0.860802E+01 0.322296E+01 0.787861E+01
O 0.396307E+01 0.481915E+01 0.914625E+01
O 0.860802E+01 0.128645E+02 0.914625E+01
O 0.318736E+01 0.125668E+01 0.558030E+01
O 0.783324E+01 0.930201E+01 0.558030E+01
O 0.207536E+01 0.100921E+02 0.207359E+01
O 0.671938E+01 0.204673E+01 0.207359E+01
Si 0.288916E+00 0.804533E+01 0.340456E+01
Si 0.493387E+01 0.000000E+00 0.340456E+01
Si 0.213389E+01 0.122772E+02 -0.418803E-01
Si 0.677884E+01 0.423184E+01 -0.418803E-01
Si 0.213389E+01 0.381349E+01 0.685203E+01
Si 0.677884E+01 0.118588E+02 0.685203E+01
ATOMIC_VELOCITIES
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
Si 0.000000E+00 0.000000E+00 0.000000E+00
Si 0.000000E+00 0.000000E+00 0.000000E+00
Si 0.000000E+00 0.000000E+00 0.000000E+00
Si 0.000000E+00 0.000000E+00 0.000000E+00
Si 0.000000E+00 0.000000E+00 0.000000E+00
Si 0.000000E+00 0.000000E+00 0.000000E+00
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.00 0.0000
2 0.00 0.0000
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
20 0.00309 0.0 0.0 -211.97826 -211.97826 -211.97826 -211.97517 0.0000 0.0000 0.0000 0.0000
21 0.00215 0.0 0.0 -211.97940 -211.97940 -211.97940 -211.97725 0.0000 0.0000 0.0000 0.0000
22 0.00157 0.0 0.0 -211.98030 -211.98030 -211.98030 -211.97873 0.0000 0.0000 0.0000 0.0000
23 0.00112 0.0 0.0 -211.98092 -211.98092 -211.98092 -211.97980 0.0000 0.0000 0.0000 0.0000
24 0.00075 0.0 0.0 -211.98128 -211.98128 -211.98128 -211.98053 0.0000 0.0000 0.0000 0.0000
25 0.00048 0.0 0.0 -211.98148 -211.98148 -211.98148 -211.98101 0.0000 0.0000 0.0000 0.0000
26 0.00030 0.0 0.0 -211.98161 -211.98161 -211.98161 -211.98131 0.0000 0.0000 0.0000 0.0000
27 0.00019 0.0 0.0 -211.98170 -211.98170 -211.98170 -211.98150 0.0000 0.0000 0.0000 0.0000
28 0.00013 0.0 0.0 -211.98176 -211.98176 -211.98176 -211.98163 0.0000 0.0000 0.0000 0.0000
29 0.00009 0.0 0.0 -211.98181 -211.98181 -211.98181 -211.98172 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 30
from rhoofr: total integrated electronic density
in g-space = 96.000000 in r-space = 96.000000
total energy = -211.98184 Hartree a.u.
kinetic energy = 94.60228 Hartree a.u.
electrostatic energy = -198.25229 Hartree a.u.
esr = 0.42693 Hartree a.u.
eself = 210.64152 Hartree a.u.
pseudopotential energy = -96.26785 Hartree a.u.
n-l pseudopotential energy = 36.46616 Hartree a.u.
exchange-correlation energy = -48.53014 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-23.65 -23.18 -22.79 -22.32 -22.26 -22.23 -21.79 -21.77 -21.75 -21.73
-21.71 -21.70 -11.62 -11.56 -11.39 -10.73 -9.15 -8.69 -8.69 -8.66
-8.64 -8.44 -8.40 -7.74 -6.24 -6.10 -6.07 -6.01 -5.95 -5.69
-5.64 -5.25 -5.20 -4.81 -4.78 -4.41 -4.38 -4.35 -4.18 -4.03
-4.00 -3.97 -3.68 -3.63 -3.26 -3.25 -3.17 -2.99
Allocated memory (kb) = 25984
CELL_PARAMETERS
9.28990000 0.00000000 0.00000000
0.00000000 16.09066419 0.00000000
0.00000000 0.00000000 10.21470954
System Density [g/cm^3] : 2.6421
Center of mass square displacement (a.u.): 0.000000
ATOMIC_POSITIONS
O 0.318829E+01 0.148324E+02 0.122883E+01
O 0.783231E+01 0.678704E+01 0.122883E+01
O 0.207443E+01 0.599538E+01 0.473758E+01
O 0.672031E+01 0.140423E+02 0.473758E+01
O 0.396307E+01 0.112699E+02 0.787861E+01
O 0.860802E+01 0.322296E+01 0.787861E+01
O 0.396307E+01 0.481915E+01 0.914625E+01
O 0.860802E+01 0.128645E+02 0.914625E+01
O 0.318736E+01 0.125668E+01 0.558030E+01
O 0.783324E+01 0.930201E+01 0.558030E+01
O 0.207536E+01 0.100921E+02 0.207359E+01
O 0.671938E+01 0.204673E+01 0.207359E+01
Si 0.288916E+00 0.804533E+01 0.340456E+01
Si 0.493387E+01 0.000000E+00 0.340456E+01
Si 0.213389E+01 0.122772E+02 -0.418803E-01
Si 0.677884E+01 0.423184E+01 -0.418803E-01
Si 0.213389E+01 0.381349E+01 0.685203E+01
Si 0.677884E+01 0.118588E+02 0.685203E+01
ATOMIC_VELOCITIES
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
Si 0.000000E+00 0.000000E+00 0.000000E+00
Si 0.000000E+00 0.000000E+00 0.000000E+00
Si 0.000000E+00 0.000000E+00 0.000000E+00
Si 0.000000E+00 0.000000E+00 0.000000E+00
Si 0.000000E+00 0.000000E+00 0.000000E+00
Si 0.000000E+00 0.000000E+00 0.000000E+00
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.00 0.0000
2 0.00 0.0000
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
30 0.00006 0.0 0.0 -211.98184 -211.98184 -211.98184 -211.98178 0.0000 0.0000 0.0000 0.0000
31 0.00004 0.0 0.0 -211.98186 -211.98186 -211.98186 -211.98182 0.0000 0.0000 0.0000 0.0000
32 0.00003 0.0 0.0 -211.98187 -211.98187 -211.98187 -211.98184 0.0000 0.0000 0.0000 0.0000
33 0.00002 0.0 0.0 -211.98188 -211.98188 -211.98188 -211.98186 0.0000 0.0000 0.0000 0.0000
34 0.00001 0.0 0.0 -211.98189 -211.98189 -211.98189 -211.98187 0.0000 0.0000 0.0000 0.0000
35 0.00001 0.0 0.0 -211.98189 -211.98189 -211.98189 -211.98188 0.0000 0.0000 0.0000 0.0000
36 0.00001 0.0 0.0 -211.98189 -211.98189 -211.98189 -211.98189 0.0000 0.0000 0.0000 0.0000
37 0.00000 0.0 0.0 -211.98189 -211.98189 -211.98189 -211.98189 0.0000 0.0000 0.0000 0.0000
38 0.00000 0.0 0.0 -211.98190 -211.98190 -211.98190 -211.98189 0.0000 0.0000 0.0000 0.0000
39 0.00000 0.0 0.0 -211.98190 -211.98190 -211.98190 -211.98189 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 40
from rhoofr: total integrated electronic density
in g-space = 96.000000 in r-space = 96.000000
total energy = -211.98190 Hartree a.u.
kinetic energy = 94.60083 Hartree a.u.
electrostatic energy = -198.25277 Hartree a.u.
esr = 0.42693 Hartree a.u.
eself = 210.64152 Hartree a.u.
pseudopotential energy = -96.26586 Hartree a.u.
n-l pseudopotential energy = 36.46545 Hartree a.u.
exchange-correlation energy = -48.52953 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-23.66 -23.19 -22.79 -22.32 -22.26 -22.23 -21.79 -21.77 -21.75 -21.73
-21.71 -21.70 -11.62 -11.56 -11.39 -10.73 -9.15 -8.69 -8.69 -8.66
-8.64 -8.44 -8.40 -7.74 -6.24 -6.10 -6.08 -6.01 -5.95 -5.69
-5.64 -5.25 -5.20 -4.81 -4.78 -4.41 -4.38 -4.35 -4.18 -4.03
-4.01 -3.97 -3.68 -3.63 -3.26 -3.25 -3.18 -3.00
Allocated memory (kb) = 25984
CELL_PARAMETERS
9.28990000 0.00000000 0.00000000
0.00000000 16.09066419 0.00000000
0.00000000 0.00000000 10.21470954
System Density [g/cm^3] : 2.6421
Center of mass square displacement (a.u.): 0.000000
ATOMIC_POSITIONS
O 0.318829E+01 0.148324E+02 0.122883E+01
O 0.783231E+01 0.678704E+01 0.122883E+01
O 0.207443E+01 0.599538E+01 0.473758E+01
O 0.672031E+01 0.140423E+02 0.473758E+01
O 0.396307E+01 0.112699E+02 0.787861E+01
O 0.860802E+01 0.322296E+01 0.787861E+01
O 0.396307E+01 0.481915E+01 0.914625E+01
O 0.860802E+01 0.128645E+02 0.914625E+01
O 0.318736E+01 0.125668E+01 0.558030E+01
O 0.783324E+01 0.930201E+01 0.558030E+01
O 0.207536E+01 0.100921E+02 0.207359E+01
O 0.671938E+01 0.204673E+01 0.207359E+01
Si 0.288916E+00 0.804533E+01 0.340456E+01
Si 0.493387E+01 0.000000E+00 0.340456E+01
Si 0.213389E+01 0.122772E+02 -0.418803E-01
Si 0.677884E+01 0.423184E+01 -0.418803E-01
Si 0.213389E+01 0.381349E+01 0.685203E+01
Si 0.677884E+01 0.118588E+02 0.685203E+01
ATOMIC_VELOCITIES
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
Si 0.000000E+00 0.000000E+00 0.000000E+00
Si 0.000000E+00 0.000000E+00 0.000000E+00
Si 0.000000E+00 0.000000E+00 0.000000E+00
Si 0.000000E+00 0.000000E+00 0.000000E+00
Si 0.000000E+00 0.000000E+00 0.000000E+00
Si 0.000000E+00 0.000000E+00 0.000000E+00
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.00 0.0000
2 0.00 0.0000
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
40 0.00000 0.0 0.0 -211.98190 -211.98190 -211.98190 -211.98190 0.0000 0.0000 0.0000 0.0000
41 0.00000 0.0 0.0 -211.98190 -211.98190 -211.98190 -211.98190 0.0000 0.0000 0.0000 0.0000
MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr)
MAIN: 0.717446D-06 0.1D-05 0.281874D-06 0.1D-03 0.000000D+00 0.1D+11
MAIN: convergence achieved for system relaxation
* Physical Quantities at step: 42
42 0.00000 0.0 0.0 -211.98190 -211.98190 -211.98190 -211.98190 0.0000 0.0000 0.0000 0.0000
MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr)
MAIN: 0.472343D-06 0.1D-05 0.248839D-06 0.1D-03 0.000000D+00 0.1D+11
MAIN: convergence achieved for system relaxation
writing restart file: /home/giannozz/CVS/espresso2/tmp//sio2_92.save
restart file written in 0.067 sec.
Averaged Physical Quantities
accomulated this run
ekinc : 0.23849 0.23849 (AU)
ekin : 94.97666 94.97666 (AU)
epot : -342.96289 -342.96289 (AU)
total energy : -211.44078 -211.44078 (AU)
temperature : 0.00000 0.00000 (K )
enthalpy : -211.44078 -211.44078 (AU)
econs : -211.44078 -211.44078 (AU)
pressure : 0.00000 0.00000 (Gpa)
volume : 1526.90154 1526.90154 (AU)
initialize : 2.76s CPU 2.78s WALL ( 1 calls)
total_time : 10.56s CPU 10.68s WALL ( 42 calls)
formf : 0.16s CPU 0.16s WALL ( 1 calls)
rhoofr : 1.64s CPU 1.68s WALL ( 42 calls)
vofrho : 0.91s CPU 0.94s WALL ( 42 calls)
dforce : 1.95s CPU 1.96s WALL ( 1008 calls)
calphi : 0.11s CPU 0.11s WALL ( 42 calls)
ortho : 0.54s CPU 0.55s WALL ( 42 calls)
ortho_iter : 0.09s CPU 0.09s WALL ( 42 calls)
rsg : 0.03s CPU 0.03s WALL ( 42 calls)
rhoset : 0.05s CPU 0.05s WALL ( 42 calls)
updatc : 0.05s CPU 0.05s WALL ( 42 calls)
newd : 5.21s CPU 5.22s WALL ( 42 calls)
calbec : 0.06s CPU 0.06s WALL ( 43 calls)
prefor : 0.03s CPU 0.03s WALL ( 43 calls)
strucf : 0.00s CPU 0.00s WALL ( 1 calls)
rhov : 0.52s CPU 0.53s WALL ( 42 calls)
nlsm1 : 0.32s CPU 0.32s WALL ( 127 calls)
fft : 0.58s CPU 0.58s WALL ( 168 calls)
ffts : 0.10s CPU 0.11s WALL ( 84 calls)
fftw : 2.16s CPU 2.16s WALL ( 3024 calls)
fftb : 3.78s CPU 3.82s WALL ( 9324 calls)
CP : 13.40s CPU 13.55s WALL
This run was terminated on: 9:52: 1 2Feb2011
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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