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Program CP v.> 4.2 starts on 2Feb2011 at 9:53: 0
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 = 100
Print out every 10 MD Steps
Reads from unit = 93
Writes to unit = 94
MD Simulation time step = 12.00
Electronic fictitious mass (emass) = 700.00
emass cut-off = 3.00
Simulation Cell Parameters (from input)
external pressure = 1.00 [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 = 30
Electron dynamics with newton equations
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 allowed to move
Ions dynamics with newton equations
the temperature is computed for 54 degrees of freedom
ion dynamics with fricp = 0.0000 and greasp = 1.0000
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
All atoms are allowed to move
Ionic temperature control via nose thermostat
ion dynamics with nose` temperature control:
temperature required = 300.00000 (kelvin)
NH chain length = 1
active degrees of freedom = 54
time steps per nose osc. = 516
nose` frequency(es) = 6.667
the requested type of NH chains is 0
total number of thermostats used 1 0 0
ionic degrees of freedom for each chain 54
nose` mass(es) for chain 1 = 99946.828
atom i (in sorted order) is assigned to this thermostat :
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
Cell Dynamics Parameters (from STDIN)
-------------------------------------
internal stress tensor calculated
Starting cell generated from CELLDM
Cell parameters will be re-read from restart file
Volume dynamics with newton equations
cell parameters dynamics with nose` temp. control
Constant PRESSURE Molecular dynamics:
External pressure (GPa) = 0.10
Volume mass = 49868.25
cell dynamics with nose` temperature control:
Kinetic energy required = 300.00000 (Kelvin)
time steps per nose osc. = 400
nose` frequency = 8.607 (THz)
nose` mass(es) = 9993.391
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
9.40994 -0.00003 -0.00010
-0.00004 16.06186 -0.07665
-0.00011 -0.04882 9.50624
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_93.save
restart file read in 0.025 sec.
formf: eself= 210.64152
formf: vps(g=0)= -0.0105484 rhops(g=0)= -0.0041761
formf: sum_g vps(g)= -2.2953730 sum_g rhops(g)= -0.5408494
formf: vps(g=0)= -0.0104575 rhops(g=0)= -0.0027841
formf: sum_g vps(g)= -2.3756620 sum_g rhops(g)= -0.3605663
Delta V(G=0): 0.209913Ry, 5.712035eV
formf: eself= 210.64152
formf: vps(g=0)= -0.0105484 rhops(g=0)= -0.0041761
formf: sum_g vps(g)= -2.2953730 sum_g rhops(g)= -0.5408494
formf: vps(g=0)= -0.0104575 rhops(g=0)= -0.0027841
formf: sum_g vps(g)= -2.3756620 sum_g rhops(g)= -0.3605663
Delta V(G=0): 0.209913Ry, 5.712035eV
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1 0.00182 641.4 162.4 -212.03300 -212.02811 -212.00509 -211.97718 0.0025 0.9693 -0.0005 -0.3323
Delta V(G=0): 0.210076Ry, 5.716472eV
2 0.00182 590.4 164.0 -212.03298 -212.02810 -212.00566 -211.97744 0.0025 0.9989 -0.0005 -0.3382
Delta V(G=0): 0.210236Ry, 5.720826eV
3 0.00182 559.6 165.4 -212.03294 -212.02806 -212.00594 -211.97744 0.0025 1.0288 -0.0005 -0.3442
Delta V(G=0): 0.210393Ry, 5.725095eV
4 0.00181 529.7 166.8 -212.03288 -212.02801 -212.00620 -211.97745 0.0025 1.0588 -0.0005 -0.3501
Delta V(G=0): 0.210547Ry, 5.729278eV
5 0.00181 500.8 168.2 -212.03281 -212.02794 -212.00643 -211.97745 0.0025 1.0891 -0.0005 -0.3561
Delta V(G=0): 0.210698Ry, 5.733374eV
6 0.00181 472.7 169.4 -212.03272 -212.02786 -212.00664 -211.97746 0.0025 1.1195 -0.0005 -0.3622
Delta V(G=0): 0.210845Ry, 5.737379eV
7 0.00181 445.5 170.6 -212.03262 -212.02776 -212.00682 -211.97747 0.0026 1.1500 -0.0005 -0.3682
Delta V(G=0): 0.210989Ry, 5.741293eV
8 0.00182 419.7 171.6 -212.03250 -212.02764 -212.00698 -211.97747 0.0026 1.1807 -0.0005 -0.3743
Delta V(G=0): 0.211129Ry, 5.745118eV
9 0.00182 395.3 172.6 -212.03236 -212.02751 -212.00711 -211.97747 0.0026 1.2116 -0.0005 -0.3805
* Physical Quantities at step: 10
Delta V(G=0): 0.211267Ry, 5.748855eV
from rhoofr: total integrated electronic density
in g-space = 96.000000 in r-space = 96.000000
total energy = -212.03221 Hartree a.u.
kinetic energy = 94.62524 Hartree a.u.
electrostatic energy = -198.36128 Hartree a.u.
esr = 0.42061 Hartree a.u.
eself = 210.64152 Hartree a.u.
pseudopotential energy = -96.36911 Hartree a.u.
n-l pseudopotential energy = 36.63275 Hartree a.u.
exchange-correlation energy = -48.55980 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-23.39 -22.80 -22.57 -22.01 -21.91 -21.69 -21.54 -21.50 -21.42 -21.41
-21.27 -21.18 -11.09 -11.00 -10.72 -10.30 -8.63 -8.55 -8.31 -8.11
-8.01 -7.95 -7.92 -7.10 -6.04 -5.98 -5.97 -5.83 -5.71 -5.33
-5.22 -5.04 -4.88 -4.53 -4.43 -4.13 -4.03 -3.90 -3.82 -3.75
-3.74 -3.69 -3.68 -3.15 -2.92 -2.80 -2.74 -2.58
Allocated memory (kb) = 94232
CELL_PARAMETERS
9.40508767 -0.00011033 -0.00013130
-0.00018063 16.05833670 -0.09146083
-0.00014573 -0.05819871 9.45239352
System Density [g/cm^3] : 2.8260
Center of mass square displacement (a.u.): 0.000802
Total stress (GPa)
-3.15519993 0.03088838 -0.01408098
0.03088838 0.59850370 -1.26634393
-0.01408098 -1.26634394 2.62236845
ATOMIC_POSITIONS
O 0.315096E+01 0.149205E+02 0.962256E+00
O 0.785310E+01 0.689117E+01 0.990873E+00
O 0.223726E+01 0.598464E+01 0.430274E+01
O 0.694020E+01 0.140149E+02 0.427362E+01
O 0.396171E+01 0.110020E+02 0.706521E+01
O 0.866440E+01 0.297222E+01 0.709517E+01
O 0.396004E+01 0.490258E+01 0.863060E+01
O 0.866263E+01 0.129315E+02 0.860226E+01
O 0.315143E+01 0.107479E+01 0.528302E+01
O 0.785447E+01 0.910449E+01 0.525370E+01
O 0.223735E+01 0.100091E+02 0.193883E+01
O 0.693969E+01 0.198011E+01 0.196852E+01
Si 0.329938E+00 0.799916E+01 0.312160E+01
Si 0.503293E+01 -0.304694E-01 0.315079E+01
Si 0.213611E+01 0.122624E+02 -0.104998E+00
Si 0.683848E+01 0.423362E+01 -0.759131E-01
Si 0.213547E+01 0.373386E+01 0.634799E+01
Si 0.683848E+01 0.117634E+02 0.631906E+01
ATOMIC_VELOCITIES
O -0.117869E-03 0.182333E-03 -0.227560E-03
O -0.117627E-03 0.182222E-03 -0.228596E-03
O 0.197765E-03 0.638741E-05 -0.406882E-04
O 0.197373E-03 0.704682E-05 -0.417127E-04
O -0.880433E-04 -0.182499E-03 -0.228538E-03
O -0.877980E-04 -0.181719E-03 -0.228001E-03
O -0.879854E-04 0.182278E-03 0.224957E-03
O -0.884304E-04 0.182335E-03 0.225959E-03
O -0.113529E-03 -0.185860E-03 0.228230E-03
O -0.112958E-03 -0.186036E-03 0.226653E-03
O 0.194875E-03 -0.140539E-04 0.426608E-04
O 0.195277E-03 -0.140499E-04 0.440629E-04
Si 0.104369E-03 0.177563E-05 0.704592E-06
Si 0.105270E-03 0.147197E-05 -0.159965E-06
Si -0.483829E-04 0.226700E-04 -0.673676E-04
Si -0.495691E-04 0.235543E-04 -0.664842E-04
Si -0.475284E-04 -0.183975E-04 0.666209E-04
Si -0.476162E-04 -0.187230E-04 0.681571E-04
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 237.41 0.0010
2 45.76 0.0002
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
10 0.00182 372.6 173.5 -212.03221 -212.02736 -212.00721 -211.97747 0.0026 1.2425 -0.0005 -0.3866
Delta V(G=0): 0.211401Ry, 5.752506eV
11 0.00181 351.4 174.4 -212.03205 -212.02720 -212.00728 -211.97747 0.0026 1.2736 -0.0005 -0.3928
Delta V(G=0): 0.211532Ry, 5.756073eV
12 0.00180 331.3 175.1 -212.03188 -212.02703 -212.00734 -211.97747 0.0026 1.3048 -0.0005 -0.3990
Delta V(G=0): 0.211660Ry, 5.759555eV
13 0.00180 312.2 175.9 -212.03170 -212.02686 -212.00737 -211.97747 0.0026 1.3361 -0.0005 -0.4053
Delta V(G=0): 0.211785Ry, 5.762950eV
14 0.00179 294.1 176.5 -212.03151 -212.02667 -212.00739 -211.97747 0.0026 1.3674 -0.0005 -0.4116
Delta V(G=0): 0.211906Ry, 5.766258eV
15 0.00180 277.1 177.0 -212.03132 -212.02648 -212.00739 -211.97747 0.0026 1.3989 -0.0005 -0.4179
Delta V(G=0): 0.212025Ry, 5.769482eV
16 0.00180 261.4 177.5 -212.03111 -212.02628 -212.00737 -211.97747 0.0026 1.4304 -0.0005 -0.4242
Delta V(G=0): 0.212140Ry, 5.772623eV
17 0.00179 247.1 177.9 -212.03090 -212.02606 -212.00734 -211.97747 0.0026 1.4620 -0.0005 -0.4306
Delta V(G=0): 0.212253Ry, 5.775685eV
18 0.00179 234.1 178.2 -212.03068 -212.02586 -212.00728 -211.97747 0.0026 1.4936 -0.0005 -0.4370
Delta V(G=0): 0.212362Ry, 5.778670eV
19 0.00178 222.1 178.5 -212.03046 -212.02564 -212.00721 -211.97748 0.0026 1.5253 -0.0005 -0.4435
* Physical Quantities at step: 20
Delta V(G=0): 0.212469Ry, 5.781577eV
from rhoofr: total integrated electronic density
in g-space = 96.000000 in r-space = 96.000000
total energy = -212.03024 Hartree a.u.
kinetic energy = 94.55395 Hartree a.u.
electrostatic energy = -198.37243 Hartree a.u.
esr = 0.41034 Hartree a.u.
eself = 210.64152 Hartree a.u.
pseudopotential energy = -96.29471 Hartree a.u.
n-l pseudopotential energy = 36.61528 Hartree a.u.
exchange-correlation energy = -48.53234 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-23.34 -22.75 -22.50 -21.94 -21.83 -21.63 -21.48 -21.47 -21.38 -21.36
-21.19 -21.11 -10.98 -10.92 -10.63 -10.22 -8.53 -8.51 -8.26 -8.03
-7.93 -7.87 -7.86 -7.02 -6.02 -5.94 -5.92 -5.79 -5.67 -5.27
-5.14 -5.01 -4.83 -4.50 -4.36 -4.12 -3.98 -3.82 -3.74 -3.70
-3.70 -3.69 -3.63 -3.07 -2.85 -2.74 -2.68 -2.54
Allocated memory (kb) = 94232
CELL_PARAMETERS
9.39515355 -0.00017409 -0.00018383
-0.00028905 16.05477754 -0.10985015
-0.00019991 -0.06977833 9.41106649
System Density [g/cm^3] : 2.8421
Center of mass square displacement (a.u.): 0.002849
Total stress (GPa)
-2.47638324 0.04783969 -0.01222186
0.04783969 0.33225314 -1.33791969
-0.01222186 -1.33791969 4.49805881
ATOMIC_POSITIONS
O 0.313393E+01 0.149385E+02 0.919312E+00
O 0.783118E+01 0.691094E+01 0.953595E+00
O 0.225928E+01 0.597415E+01 0.427586E+01
O 0.695722E+01 0.140026E+02 0.424085E+01
O 0.394552E+01 0.109650E+02 0.699967E+01
O 0.864329E+01 0.293703E+01 0.703545E+01
O 0.394397E+01 0.490526E+01 0.861522E+01
O 0.864150E+01 0.129323E+02 0.858118E+01
O 0.313498E+01 0.104046E+01 0.528684E+01
O 0.783307E+01 0.906832E+01 0.525153E+01
O 0.225910E+01 0.100029E+02 0.192671E+01
O 0.695656E+01 0.197568E+01 0.196230E+01
Si 0.342533E+00 0.799139E+01 0.310215E+01
Si 0.504067E+01 -0.365111E-01 0.313700E+01
Si 0.212778E+01 0.122624E+02 -0.122285E+00
Si 0.682505E+01 0.423546E+01 -0.873284E-01
Si 0.212728E+01 0.371845E+01 0.632605E+01
Si 0.682526E+01 0.117462E+02 0.629147E+01
ATOMIC_VELOCITIES
O -0.107833E-03 0.206514E-03 -0.233063E-03
O -0.107169E-03 0.207303E-03 -0.233669E-03
O 0.209131E-03 -0.188777E-04 -0.189111E-04
O 0.209442E-03 -0.195470E-04 -0.189660E-04
O -0.111606E-03 -0.160928E-03 -0.211853E-03
O -0.111531E-03 -0.160117E-03 -0.211306E-03
O -0.110030E-03 0.160751E-03 0.208738E-03
O -0.110550E-03 0.160652E-03 0.209677E-03
O -0.103085E-03 -0.209944E-03 0.233377E-03
O -0.102800E-03 -0.210022E-03 0.231943E-03
O 0.207556E-03 0.132028E-04 0.191970E-04
O 0.208051E-03 0.137964E-04 0.202048E-04
Si 0.111420E-03 0.528217E-06 0.119115E-05
Si 0.111811E-03 0.912351E-06 0.379114E-06
Si -0.517629E-04 0.216221E-04 -0.773890E-04
Si -0.532198E-04 0.218141E-04 -0.764510E-04
Si -0.503040E-04 -0.175196E-04 0.767653E-04
Si -0.505602E-04 -0.175185E-04 0.781505E-04
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 240.82 0.0042
2 54.54 0.0008
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
20 0.00177 211.0 178.7 -212.03024 -212.02541 -212.00713 -211.97748 0.0026 1.5571 -0.0005 -0.4499
Delta V(G=0): 0.212573Ry, 5.784408eV
21 0.00176 200.7 178.9 -212.03001 -212.02519 -212.00703 -211.97748 0.0026 1.5888 -0.0005 -0.4564
Delta V(G=0): 0.212674Ry, 5.787161eV
22 0.00176 191.3 178.9 -212.02977 -212.02495 -212.00693 -211.97748 0.0027 1.6206 -0.0005 -0.4630
Delta V(G=0): 0.212773Ry, 5.789839eV
23 0.00177 182.9 178.9 -212.02954 -212.02472 -212.00681 -211.97748 0.0027 1.6525 -0.0005 -0.4695
Delta V(G=0): 0.212868Ry, 5.792445eV
24 0.00176 175.5 178.9 -212.02930 -212.02448 -212.00669 -211.97748 0.0027 1.6843 -0.0006 -0.4761
Delta V(G=0): 0.212962Ry, 5.794982eV
25 0.00176 169.0 178.8 -212.02905 -212.02424 -212.00654 -211.97747 0.0027 1.7162 -0.0006 -0.4827
Delta V(G=0): 0.213052Ry, 5.797452eV
26 0.00175 163.3 178.7 -212.02879 -212.02398 -212.00637 -211.97746 0.0027 1.7481 -0.0006 -0.4894
Delta V(G=0): 0.213141Ry, 5.799857eV
27 0.00174 158.3 178.6 -212.02854 -212.02373 -212.00621 -211.97746 0.0027 1.7800 -0.0006 -0.4960
Delta V(G=0): 0.213227Ry, 5.802196eV
28 0.00173 153.9 178.4 -212.02830 -212.02349 -212.00604 -211.97746 0.0027 1.8119 -0.0006 -0.5027
Delta V(G=0): 0.213310Ry, 5.804471eV
29 0.00173 150.1 178.2 -212.02805 -212.02324 -212.00587 -211.97746 0.0027 1.8439 -0.0006 -0.5095
* Physical Quantities at step: 30
Delta V(G=0): 0.213392Ry, 5.806682eV
from rhoofr: total integrated electronic density
in g-space = 96.000000 in r-space = 96.000000
total energy = -212.02780 Hartree a.u.
kinetic energy = 94.46111 Hartree a.u.
electrostatic energy = -198.38181 Hartree a.u.
esr = 0.39819 Hartree a.u.
eself = 210.64152 Hartree a.u.
pseudopotential energy = -96.19778 Hartree a.u.
n-l pseudopotential energy = 36.58743 Hartree a.u.
exchange-correlation energy = -48.49676 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-23.28 -22.70 -22.42 -21.87 -21.76 -21.57 -21.44 -21.42 -21.36 -21.30
-21.12 -21.04 -10.88 -10.84 -10.55 -10.15 -8.46 -8.43 -8.22 -7.96
-7.87 -7.79 -7.77 -6.95 -6.01 -5.89 -5.88 -5.75 -5.64 -5.22
-5.07 -4.99 -4.79 -4.47 -4.29 -4.11 -3.93 -3.74 -3.71 -3.68
-3.66 -3.62 -3.56 -2.99 -2.78 -2.68 -2.63 -2.50
Allocated memory (kb) = 94232
CELL_PARAMETERS
9.38123924 -0.00019777 -0.00025430
-0.00032869 16.05129861 -0.13041386
-0.00027221 -0.08264669 9.38650567
System Density [g/cm^3] : 2.8544
Center of mass square displacement (a.u.): 0.005367
Total stress (GPa)
-1.99772673 0.05565190 -0.00566023
0.05565190 -0.35928821 -1.39401133
-0.00566022 -1.39401133 5.47425326
ATOMIC_POSITIONS
O 0.311742E+01 0.149594E+02 0.877087E+00
O 0.780783E+01 0.693372E+01 0.917728E+00
O 0.228142E+01 0.595955E+01 0.425900E+01
O 0.697247E+01 0.139860E+02 0.421757E+01
O 0.392461E+01 0.109297E+02 0.694850E+01
O 0.861543E+01 0.290355E+01 0.699075E+01
O 0.392333E+01 0.490277E+01 0.861221E+01
O 0.861382E+01 0.129281E+02 0.857180E+01
O 0.311903E+01 0.100195E+01 0.529981E+01
O 0.781017E+01 0.902806E+01 0.525788E+01
O 0.228116E+01 0.999978E+01 0.191419E+01
O 0.697175E+01 0.197438E+01 0.195629E+01
Si 0.355547E+00 0.798276E+01 0.308769E+01
Si 0.504676E+01 -0.433290E-01 0.312885E+01
Si 0.211828E+01 0.122625E+02 -0.141664E+00
Si 0.680843E+01 0.423719E+01 -0.100197E+00
Si 0.211795E+01 0.370166E+01 0.631608E+01
Si 0.680893E+01 0.117276E+02 0.627519E+01
ATOMIC_VELOCITIES
O -0.879439E-04 0.231633E-03 -0.226066E-03
O -0.869277E-04 0.233212E-03 -0.226212E-03
O 0.215661E-03 -0.459280E-04 0.601572E-05
O 0.216605E-03 -0.479263E-04 0.681405E-05
O -0.138919E-03 -0.129652E-03 -0.185723E-03
O -0.139148E-03 -0.128727E-03 -0.185065E-03
O -0.136090E-03 0.129650E-03 0.183365E-03
O -0.136643E-03 0.129419E-03 0.184209E-03
O -0.832703E-04 -0.234340E-03 0.226585E-03
O -0.833224E-04 -0.233995E-03 0.225463E-03
O 0.215710E-03 0.430594E-04 -0.815845E-05
O 0.216328E-03 0.443430E-04 -0.747825E-05
Si 0.114157E-03 -0.990421E-06 0.157732E-05
Si 0.113995E-03 0.262588E-07 0.949899E-06
Si -0.535210E-04 0.208907E-04 -0.839910E-04
Si -0.550930E-04 0.204498E-04 -0.830577E-04
Si -0.516021E-04 -0.177047E-04 0.834785E-04
Si -0.519582E-04 -0.173852E-04 0.846152E-04
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 236.80 0.0098
2 59.85 0.0017
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
30 0.00173 146.9 177.8 -212.02780 -212.02300 -212.00570 -211.97746 0.0027 1.8758 -0.0006 -0.5162
Delta V(G=0): 0.213471Ry, 5.808834eV
31 0.00172 144.5 177.4 -212.02755 -212.02275 -212.00552 -211.97746 0.0027 1.9077 -0.0006 -0.5230
Delta V(G=0): 0.213548Ry, 5.810928eV
32 0.00172 142.7 177.1 -212.02731 -212.02250 -212.00533 -211.97746 0.0027 1.9396 -0.0006 -0.5299
Delta V(G=0): 0.213623Ry, 5.812968eV
33 0.00171 141.4 176.7 -212.02706 -212.02226 -212.00513 -211.97746 0.0027 1.9716 -0.0006 -0.5367
Delta V(G=0): 0.213696Ry, 5.814955eV
34 0.00170 140.5 176.4 -212.02681 -212.02201 -212.00493 -211.97746 0.0027 2.0035 -0.0006 -0.5436
Delta V(G=0): 0.213767Ry, 5.816890eV
35 0.00169 140.0 175.9 -212.02656 -212.02176 -212.00472 -211.97746 0.0027 2.0354 -0.0006 -0.5505
Delta V(G=0): 0.213836Ry, 5.818773eV
36 0.00168 139.9 175.4 -212.02630 -212.02150 -212.00451 -211.97745 0.0027 2.0673 -0.0006 -0.5575
Delta V(G=0): 0.213903Ry, 5.820606eV
37 0.00168 140.3 174.9 -212.02605 -212.02126 -212.00431 -211.97745 0.0027 2.0992 -0.0006 -0.5644
Delta V(G=0): 0.213969Ry, 5.822392eV
38 0.00168 141.0 174.3 -212.02581 -212.02102 -212.00410 -211.97746 0.0027 2.1311 -0.0006 -0.5714
Delta V(G=0): 0.214033Ry, 5.824133eV
39 0.00168 142.2 173.7 -212.02556 -212.02077 -212.00389 -211.97746 0.0027 2.1630 -0.0006 -0.5785
* Physical Quantities at step: 40
Delta V(G=0): 0.214095Ry, 5.825833eV
from rhoofr: total integrated electronic density
in g-space = 96.000000 in r-space = 96.000000
total energy = -212.02531 Hartree a.u.
kinetic energy = 94.36368 Hartree a.u.
electrostatic energy = -198.38850 Hartree a.u.
esr = 0.38525 Hartree a.u.
eself = 210.64152 Hartree a.u.
pseudopotential energy = -96.09764 Hartree a.u.
n-l pseudopotential energy = 36.55646 Hartree a.u.
exchange-correlation energy = -48.45932 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-23.22 -22.66 -22.34 -21.80 -21.69 -21.53 -21.43 -21.35 -21.35 -21.24
-21.04 -20.97 -10.78 -10.77 -10.49 -10.08 -8.41 -8.34 -8.19 -7.90
-7.84 -7.74 -7.68 -6.88 -5.98 -5.85 -5.84 -5.71 -5.62 -5.17
-5.00 -4.96 -4.74 -4.45 -4.24 -4.12 -3.89 -3.73 -3.67 -3.63
-3.63 -3.56 -3.48 -2.92 -2.70 -2.63 -2.58 -2.46
Allocated memory (kb) = 94232
CELL_PARAMETERS
9.36416455 -0.00017461 -0.00033360
-0.00028802 16.04735696 -0.15320455
-0.00035350 -0.09683293 9.37526527
System Density [g/cm^3] : 2.8638
Center of mass square displacement (a.u.): 0.008084
Total stress (GPa)
-1.46198178 0.04919631 0.00223058
0.04919631 -1.15797282 -1.31745286
0.00223058 -1.31745285 5.55575437
ATOMIC_POSITIONS
O 0.310284E+01 0.149826E+02 0.836536E+00
O 0.778484E+01 0.695917E+01 0.884232E+00
O 0.230315E+01 0.594060E+01 0.425076E+01
O 0.698581E+01 0.139648E+02 0.420234E+01
O 0.389906E+01 0.108968E+02 0.690994E+01
O 0.858130E+01 0.287275E+01 0.695933E+01
O 0.389816E+01 0.489380E+01 0.861753E+01
O 0.858006E+01 0.129171E+02 0.857009E+01
O 0.310493E+01 0.959366E+00 0.531874E+01
O 0.778751E+01 0.898359E+01 0.526956E+01
O 0.230301E+01 0.999947E+01 0.190031E+01
O 0.698512E+01 0.197624E+01 0.194952E+01
Si 0.368629E+00 0.797299E+01 0.307705E+01
Si 0.505124E+01 -0.509602E-01 0.312520E+01
Si 0.210798E+01 0.122623E+02 -0.162669E+00
Si 0.678939E+01 0.423889E+01 -0.114041E+00
Si 0.210783E+01 0.368305E+01 0.631531E+01
Si 0.679023E+01 0.117071E+02 0.626740E+01
ATOMIC_VELOCITIES
O -0.596597E-04 0.253660E-03 -0.208021E-03
O -0.584413E-04 0.255821E-03 -0.207831E-03
O 0.215208E-03 -0.713904E-04 0.310216E-04
O 0.216542E-03 -0.742986E-04 0.325476E-04
O -0.167159E-03 -0.893271E-04 -0.153543E-03
O -0.167541E-03 -0.883063E-04 -0.152843E-03
O -0.163466E-03 0.897080E-04 0.151903E-03
O -0.163948E-03 0.893584E-04 0.152667E-03
O -0.554070E-04 -0.254981E-03 0.209386E-03
O -0.558070E-04 -0.254341E-03 0.208700E-03
O 0.216696E-03 0.714715E-04 -0.357044E-04
O 0.217362E-03 0.731802E-04 -0.352531E-04
Si 0.115024E-03 -0.240162E-05 0.173861E-05
Si 0.114394E-03 -0.966263E-06 0.142551E-05
Si -0.542897E-04 0.229941E-04 -0.858742E-04
Si -0.557706E-04 0.221318E-04 -0.849922E-04
Si -0.521755E-04 -0.212954E-04 0.854197E-04
Si -0.525423E-04 -0.207790E-04 0.862651E-04
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 228.79 0.0176
2 61.88 0.0030
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
40 0.00167 143.6 173.2 -212.02531 -212.02052 -212.00367 -211.97746 0.0027 2.1948 -0.0006 -0.5856
Delta V(G=0): 0.214156Ry, 5.827492eV
41 0.00166 145.2 172.6 -212.02506 -212.02028 -212.00345 -211.97745 0.0027 2.2267 -0.0006 -0.5927
Delta V(G=0): 0.214216Ry, 5.829111eV
42 0.00165 147.1 172.0 -212.02481 -212.02003 -212.00322 -211.97745 0.0027 2.2585 -0.0006 -0.5998
Delta V(G=0): 0.214274Ry, 5.830691eV
43 0.00164 149.1 171.3 -212.02456 -212.01978 -212.00300 -211.97744 0.0027 2.2904 -0.0006 -0.6070
Delta V(G=0): 0.214331Ry, 5.832234eV
44 0.00164 151.4 170.6 -212.02431 -212.01953 -212.00278 -211.97744 0.0027 2.3222 -0.0006 -0.6142
Delta V(G=0): 0.214386Ry, 5.833741eV
45 0.00163 154.0 169.9 -212.02406 -212.01928 -212.00256 -211.97743 0.0026 2.3540 -0.0006 -0.6214
Delta V(G=0): 0.214440Ry, 5.835217eV
46 0.00163 156.8 169.1 -212.02381 -212.01903 -212.00234 -211.97743 0.0026 2.3858 -0.0006 -0.6286
Delta V(G=0): 0.214493Ry, 5.836662eV
47 0.00162 159.7 168.4 -212.02356 -212.01878 -212.00211 -211.97743 0.0026 2.4175 -0.0006 -0.6359
Delta V(G=0): 0.214545Ry, 5.838078eV
48 0.00161 162.7 167.7 -212.02331 -212.01854 -212.00188 -211.97743 0.0026 2.4493 -0.0006 -0.6433
Delta V(G=0): 0.214596Ry, 5.839465eV
49 0.00160 165.7 166.9 -212.02307 -212.01829 -212.00166 -211.97742 0.0026 2.4810 -0.0006 -0.6506
* Physical Quantities at step: 50
Delta V(G=0): 0.214646Ry, 5.840825eV
from rhoofr: total integrated electronic density
in g-space = 96.000000 in r-space = 96.000000
total energy = -212.02282 Hartree a.u.
kinetic energy = 94.26673 Hartree a.u.
electrostatic energy = -198.39346 Hartree a.u.
esr = 0.37276 Hartree a.u.
eself = 210.64152 Hartree a.u.
pseudopotential energy = -95.99965 Hartree a.u.
n-l pseudopotential energy = 36.52583 Hartree a.u.
exchange-correlation energy = -48.42227 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-23.17 -22.64 -22.26 -21.72 -21.62 -21.49 -21.42 -21.34 -21.28 -21.18
-20.97 -20.90 -10.72 -10.68 -10.43 -10.01 -8.36 -8.25 -8.16 -7.86
-7.82 -7.68 -7.60 -6.83 -5.95 -5.80 -5.80 -5.66 -5.60 -5.13
-4.94 -4.93 -4.70 -4.45 -4.19 -4.13 -3.85 -3.74 -3.60 -3.60
-3.59 -3.51 -3.41 -2.86 -2.62 -2.58 -2.54 -2.43
Allocated memory (kb) = 94232
CELL_PARAMETERS
9.34468201 -0.00010871 -0.00040935
-0.00017420 16.04222745 -0.17811860
-0.00043136 -0.11228598 9.37401551
System Density [g/cm^3] : 2.8712
Center of mass square displacement (a.u.): 0.011055
Total stress (GPa)
-0.95348260 0.03519252 0.01365595
0.03519253 -2.07180384 -1.12898280
0.01365595 -1.12898280 5.54229269
ATOMIC_POSITIONS
O 0.309126E+01 0.150068E+02 0.798473E+00
O 0.776364E+01 0.698625E+01 0.853890E+00
O 0.232370E+01 0.591744E+01 0.424948E+01
O 0.699682E+01 0.139388E+02 0.419350E+01
O 0.386937E+01 0.108669E+02 0.688203E+01
O 0.854177E+01 0.284558E+01 0.693918E+01
O 0.386888E+01 0.487724E+01 0.862769E+01
O 0.854103E+01 0.128980E+02 0.857257E+01
O 0.309372E+01 0.913447E+00 0.534070E+01
O 0.776652E+01 0.893526E+01 0.528370E+01
O 0.232384E+01 0.100011E+02 0.188457E+01
O 0.699626E+01 0.198073E+01 0.194152E+01
Si 0.381742E+00 0.796177E+01 0.306910E+01
Si 0.505448E+01 -0.593789E-01 0.312493E+01
Si 0.209709E+01 0.122618E+02 -0.184606E+00
Si 0.676857E+01 0.424090E+01 -0.128190E+00
Si 0.209710E+01 0.366197E+01 0.632088E+01
Si 0.676976E+01 0.116836E+02 0.626529E+01
ATOMIC_VELOCITIES
O -0.260116E-04 0.267829E-03 -0.181766E-03
O -0.248085E-04 0.270038E-03 -0.181430E-03
O 0.206230E-03 -0.919388E-04 0.531211E-04
O 0.207647E-03 -0.952702E-04 0.549879E-04
O -0.191893E-03 -0.416099E-04 -0.118872E-03
O -0.192423E-03 -0.406229E-04 -0.118245E-03
O -0.188092E-03 0.426416E-04 0.117805E-03
O -0.188314E-03 0.421179E-04 0.118581E-03
O -0.224570E-04 -0.267326E-03 0.184343E-03
O -0.233248E-04 -0.266358E-03 0.184126E-03
O 0.208650E-03 0.944447E-04 -0.600691E-04
O 0.209256E-03 0.964438E-04 -0.597130E-04
Si 0.116854E-03 -0.342885E-05 0.164748E-05
Si 0.115969E-03 -0.190266E-05 0.170830E-05
Si -0.551550E-04 0.305258E-04 -0.817302E-04
Si -0.563357E-04 0.295969E-04 -0.809525E-04
Si -0.532331E-04 -0.306192E-04 0.814334E-04
Si -0.535032E-04 -0.301092E-04 0.819687E-04
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 218.15 0.0277
2 62.03 0.0050
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
50 0.00159 168.9 166.1 -212.02282 -212.01804 -212.00143 -211.97742 0.0026 2.5128 -0.0006 -0.6580
Delta V(G=0): 0.214695Ry, 5.842160eV
51 0.00158 172.1 165.2 -212.02257 -212.01780 -212.00121 -211.97742 0.0026 2.5445 -0.0006 -0.6654
Delta V(G=0): 0.214744Ry, 5.843471eV
52 0.00158 175.5 164.4 -212.02232 -212.01755 -212.00099 -211.97742 0.0026 2.5762 -0.0006 -0.6729
Delta V(G=0): 0.214791Ry, 5.844761eV
53 0.00157 179.0 163.5 -212.02207 -212.01730 -212.00077 -211.97742 0.0026 2.6079 -0.0006 -0.6804
Delta V(G=0): 0.214838Ry, 5.846031eV
54 0.00156 182.5 162.6 -212.02179 -212.01702 -212.00051 -211.97738 0.0026 2.6396 -0.0006 -0.6879
Delta V(G=0): 0.214884Ry, 5.847281eV
55 0.00155 186.0 161.8 -212.02147 -212.01670 -212.00022 -211.97731 0.0026 2.6712 -0.0006 -0.6955
Delta V(G=0): 0.214929Ry, 5.848513eV
56 0.00153 189.4 160.9 -212.02123 -212.01646 -212.00001 -211.97732 0.0026 2.7029 -0.0006 -0.7031
Delta V(G=0): 0.214974Ry, 5.849728eV
57 0.00152 192.9 159.9 -212.02098 -212.01621 -211.99979 -211.97732 0.0026 2.7345 -0.0006 -0.7107
Delta V(G=0): 0.215018Ry, 5.850928eV
58 0.00151 196.5 159.0 -212.02073 -212.01596 -211.99957 -211.97732 0.0026 2.7662 -0.0006 -0.7183
Delta V(G=0): 0.215061Ry, 5.852114eV
59 0.00151 200.0 158.0 -212.02048 -212.01571 -211.99935 -211.97731 0.0026 2.7978 -0.0006 -0.7260
* Physical Quantities at step: 60
Delta V(G=0): 0.215104Ry, 5.853287eV
from rhoofr: total integrated electronic density
in g-space = 96.000000 in r-space = 96.000000
total energy = -212.02023 Hartree a.u.
kinetic energy = 94.18248 Hartree a.u.
electrostatic energy = -198.39598 Hartree a.u.
esr = 0.36194 Hartree a.u.
eself = 210.64152 Hartree a.u.
pseudopotential energy = -95.91428 Hartree a.u.
n-l pseudopotential energy = 36.49789 Hartree a.u.
exchange-correlation energy = -48.39033 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-23.12 -22.62 -22.19 -21.65 -21.56 -21.47 -21.43 -21.34 -21.21 -21.14
-20.90 -20.84 -10.67 -10.59 -10.40 -9.96 -8.32 -8.19 -8.12 -7.83
-7.81 -7.64 -7.53 -6.78 -5.91 -5.77 -5.76 -5.63 -5.58 -5.10
-4.90 -4.89 -4.66 -4.45 -4.15 -4.13 -3.82 -3.76 -3.59 -3.56
-3.54 -3.46 -3.34 -2.80 -2.55 -2.53 -2.49 -2.40
Allocated memory (kb) = 94232
CELL_PARAMETERS
9.32345574 -0.00001224 -0.00046611
-0.00000837 16.03506307 -0.20486623
-0.00049013 -0.12885611 9.37994115
System Density [g/cm^3] : 2.8773
Center of mass square displacement (a.u.): 0.014498
Total stress (GPa)
-0.60371175 0.01235084 0.02574599
0.01235084 -3.09045705 -0.83677388
0.02574599 -0.83677388 5.34732486
ATOMIC_POSITIONS
O 0.308338E+01 0.150300E+02 0.763556E+00
O 0.774523E+01 0.701337E+01 0.827265E+00
O 0.234212E+01 0.589062E+01 0.425343E+01
O 0.700483E+01 0.139081E+02 0.418936E+01
O 0.383648E+01 0.108404E+02 0.686280E+01
O 0.849816E+01 0.282286E+01 0.692828E+01
O 0.383637E+01 0.485231E+01 0.864006E+01
O 0.849795E+01 0.128695E+02 0.857672E+01
O 0.308610E+01 0.865535E+00 0.536336E+01
O 0.774821E+01 0.888398E+01 0.529805E+01
O 0.234261E+01 0.100034E+02 0.186703E+01
O 0.700443E+01 0.198694E+01 0.193229E+01
Si 0.395180E+00 0.794883E+01 0.306297E+01
Si 0.505715E+01 -0.684822E-01 0.312709E+01
Si 0.208567E+01 0.122611E+02 -0.206564E+00
Si 0.674638E+01 0.424380E+01 -0.141807E+00
Si 0.208579E+01 0.363759E+01 0.633017E+01
Si 0.674786E+01 0.116558E+02 0.626631E+01
ATOMIC_VELOCITIES
O 0.105654E-04 0.270033E-03 -0.149666E-03
O 0.115366E-04 0.271938E-03 -0.149392E-03
O 0.187297E-03 -0.105548E-03 0.698588E-04
O 0.188452E-03 -0.108371E-03 0.715999E-04
O -0.208946E-03 0.120400E-04 -0.857351E-04
O -0.209550E-03 0.129542E-04 -0.851252E-04
O -0.205841E-03 -0.102085E-04 0.848303E-04
O -0.205704E-03 -0.107632E-04 0.855726E-04
O 0.131911E-04 -0.267580E-03 0.153716E-03
O 0.120901E-04 -0.266409E-03 0.153944E-03
O 0.189913E-03 0.109377E-03 -0.783830E-04
O 0.190384E-03 0.111318E-03 -0.778486E-04
Si 0.122090E-03 -0.391031E-05 0.124962E-05
Si 0.121228E-03 -0.265025E-05 0.174855E-05
Si -0.575063E-04 0.454648E-04 -0.705577E-04
Si -0.581821E-04 0.448559E-04 -0.699371E-04
Si -0.561633E-04 -0.474112E-04 0.705103E-04
Si -0.562582E-04 -0.470806E-04 0.707741E-04
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 203.72 0.0398
2 63.60 0.0079
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
60 0.00149 203.5 157.0 -212.02023 -212.01546 -211.99913 -211.97731 0.0026 2.8294 -0.0006 -0.7338
Delta V(G=0): 0.215147Ry, 5.854449eV
61 0.00148 207.1 156.1 -212.01998 -212.01521 -211.99892 -211.97731 0.0026 2.8610 -0.0006 -0.7415
Delta V(G=0): 0.215189Ry, 5.855600eV
62 0.00147 210.5 155.1 -212.01973 -212.01496 -211.99870 -211.97731 0.0026 2.8926 -0.0007 -0.7493
Delta V(G=0): 0.215231Ry, 5.856740eV
63 0.00145 213.9 154.2 -212.01948 -212.01471 -211.99848 -211.97731 0.0026 2.9242 -0.0007 -0.7572
Delta V(G=0): 0.215273Ry, 5.857872eV
64 0.00144 217.3 153.2 -212.01923 -212.01446 -211.99827 -211.97730 0.0026 2.9558 -0.0007 -0.7650
Delta V(G=0): 0.215314Ry, 5.858997eV
65 0.00143 220.6 152.3 -212.01898 -212.01422 -211.99805 -211.97730 0.0026 2.9873 -0.0007 -0.7730
Delta V(G=0): 0.215355Ry, 5.860115eV
66 0.00141 223.9 151.3 -212.01873 -212.01397 -211.99784 -211.97730 0.0026 3.0189 -0.0007 -0.7809
Delta V(G=0): 0.215396Ry, 5.861228eV
67 0.00140 227.1 150.4 -212.01848 -212.01372 -211.99763 -211.97729 0.0026 3.0505 -0.0007 -0.7889
Delta V(G=0): 0.215437Ry, 5.862336eV
68 0.00138 230.3 149.5 -212.01824 -212.01348 -211.99742 -211.97729 0.0026 3.0820 -0.0007 -0.7969
Delta V(G=0): 0.215477Ry, 5.863439eV
69 0.00137 233.4 148.6 -212.01800 -212.01324 -211.99720 -211.97729 0.0026 3.1135 -0.0007 -0.8050
* Physical Quantities at step: 70
Delta V(G=0): 0.215518Ry, 5.864539eV
from rhoofr: total integrated electronic density
in g-space = 96.000000 in r-space = 96.000000
total energy = -212.01775 Hartree a.u.
kinetic energy = 94.12094 Hartree a.u.
electrostatic energy = -198.39620 Hartree a.u.
esr = 0.35380 Hartree a.u.
eself = 210.64152 Hartree a.u.
pseudopotential energy = -95.85220 Hartree a.u.
n-l pseudopotential energy = 36.47691 Hartree a.u.
exchange-correlation energy = -48.36720 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-23.09 -22.61 -22.13 -21.58 -21.50 -21.45 -21.43 -21.34 -21.15 -21.10
-20.83 -20.80 -10.65 -10.52 -10.38 -9.91 -8.29 -8.17 -8.06 -7.82
-7.82 -7.60 -7.47 -6.75 -5.87 -5.74 -5.73 -5.59 -5.57 -5.07
-4.86 -4.84 -4.62 -4.45 -4.14 -4.11 -3.79 -3.77 -3.58 -3.53
-3.49 -3.43 -3.28 -2.75 -2.48 -2.48 -2.46 -2.38
Allocated memory (kb) = 94232
CELL_PARAMETERS
9.30111440 0.00009695 -0.00048724
0.00017846 16.02498958 -0.23295716
-0.00051279 -0.14628435 9.39081032
System Density [g/cm^3] : 2.8828
Center of mass square displacement (a.u.): 0.018688
Total stress (GPa)
-0.15204804 -0.01138379 0.03362624
-0.01138378 -3.89000754 -0.41156400
0.03362624 -0.41156400 5.04408512
ATOMIC_POSITIONS
O 0.307956E+01 0.150498E+02 0.732299E+00
O 0.773027E+01 0.703851E+01 0.804732E+00
O 0.235735E+01 0.586093E+01 0.426100E+01
O 0.700906E+01 0.138732E+02 0.418838E+01
O 0.380180E+01 0.108176E+02 0.685037E+01
O 0.845219E+01 0.280529E+01 0.692461E+01
O 0.380196E+01 0.481865E+01 0.865305E+01
O 0.845246E+01 0.128308E+02 0.858108E+01
O 0.308243E+01 0.817438E+00 0.538499E+01
O 0.773328E+01 0.883109E+01 0.531100E+01
O 0.235817E+01 0.100049E+02 0.184822E+01
O 0.700880E+01 0.199376E+01 0.192225E+01
Si 0.409477E+00 0.793397E+01 0.305799E+01
Si 0.506013E+01 -0.780928E-01 0.313090E+01
Si 0.207360E+01 0.122605E+02 -0.227435E+00
Si 0.672304E+01 0.424834E+01 -0.153911E+00
Si 0.207375E+01 0.360910E+01 0.634086E+01
Si 0.672471E+01 0.116223E+02 0.626829E+01
ATOMIC_VELOCITIES
O 0.470773E-04 0.258157E-03 -0.114835E-03
O 0.475935E-04 0.259374E-03 -0.114790E-03
O 0.158430E-03 -0.111344E-03 0.802697E-04
O 0.159056E-03 -0.113216E-03 0.815271E-04
O -0.215271E-03 0.691094E-04 -0.573751E-04
O -0.215707E-03 0.698566E-04 -0.570485E-04
O -0.213241E-03 -0.662407E-04 0.564294E-04
O -0.212785E-03 -0.668702E-04 0.571692E-04
O 0.488483E-04 -0.253877E-03 0.120204E-03
O 0.475841E-04 -0.252739E-03 0.120726E-03
O 0.160545E-03 0.115251E-03 -0.892210E-04
O 0.160718E-03 0.116890E-03 -0.883731E-04
Si 0.132430E-03 -0.377198E-05 0.582628E-06
Si 0.131797E-03 -0.307743E-05 0.148879E-05
Si -0.624224E-04 0.688746E-04 -0.514980E-04
Si -0.624849E-04 0.688994E-04 -0.510672E-04
Si -0.619683E-04 -0.724020E-04 0.517449E-04
Si -0.618378E-04 -0.724379E-04 0.517870E-04
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 185.46 0.0533
2 72.53 0.0121
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
70 0.00135 236.4 147.8 -212.01775 -212.01300 -211.99699 -211.97728 0.0026 3.1451 -0.0007 -0.8130
Delta V(G=0): 0.215558Ry, 5.865636eV
71 0.00133 239.4 147.0 -212.01752 -212.01276 -211.99678 -211.97728 0.0026 3.1766 -0.0007 -0.8212
Delta V(G=0): 0.215598Ry, 5.866732eV
72 0.00132 242.2 146.2 -212.01728 -212.01253 -211.99657 -211.97728 0.0026 3.2081 -0.0007 -0.8293
Delta V(G=0): 0.215639Ry, 5.867827eV
73 0.00130 245.0 145.5 -212.01705 -212.01230 -211.99637 -211.97727 0.0026 3.2396 -0.0007 -0.8376
Delta V(G=0): 0.215679Ry, 5.868921eV
74 0.00129 247.7 144.9 -212.01683 -212.01208 -211.99616 -211.97727 0.0026 3.2712 -0.0007 -0.8458
Delta V(G=0): 0.215719Ry, 5.870015eV
75 0.00127 250.2 144.3 -212.01661 -212.01185 -211.99595 -211.97727 0.0026 3.3027 -0.0007 -0.8541
Delta V(G=0): 0.215759Ry, 5.871109eV
76 0.00125 252.7 143.8 -212.01639 -212.01164 -211.99575 -211.97726 0.0026 3.3342 -0.0007 -0.8624
Delta V(G=0): 0.215800Ry, 5.872204eV
77 0.00123 255.1 143.3 -212.01618 -212.01143 -211.99554 -211.97726 0.0026 3.3657 -0.0007 -0.8708
Delta V(G=0): 0.215840Ry, 5.873300eV
78 0.00121 257.5 143.0 -212.01598 -212.01123 -211.99533 -211.97726 0.0026 3.3972 -0.0007 -0.8792
Delta V(G=0): 0.215880Ry, 5.874399eV
79 0.00120 259.7 142.7 -212.01578 -212.01103 -211.99513 -211.97726 0.0026 3.4287 -0.0007 -0.8876
* Physical Quantities at step: 80
Delta V(G=0): 0.215921Ry, 5.875499eV
from rhoofr: total integrated electronic density
in g-space = 96.000000 in r-space = 96.000000
total energy = -212.01559 Hartree a.u.
kinetic energy = 94.08484 Hartree a.u.
electrostatic energy = -198.39505 Hartree a.u.
esr = 0.34892 Hartree a.u.
eself = 210.64152 Hartree a.u.
pseudopotential energy = -95.81505 Hartree a.u.
n-l pseudopotential energy = 36.46384 Hartree a.u.
exchange-correlation energy = -48.35417 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-23.07 -22.61 -22.08 -21.53 -21.47 -21.44 -21.43 -21.34 -21.10 -21.07
-20.79 -20.76 -10.63 -10.46 -10.38 -9.88 -8.26 -8.16 -8.01 -7.84
-7.82 -7.58 -7.43 -6.73 -5.81 -5.72 -5.70 -5.57 -5.56 -5.06
-4.82 -4.81 -4.59 -4.46 -4.15 -4.08 -3.78 -3.78 -3.57 -3.50
-3.45 -3.42 -3.23 -2.72 -2.45 -2.42 -2.42 -2.36
Allocated memory (kb) = 94232
CELL_PARAMETERS
9.27833080 0.00019996 -0.00045866
0.00035333 16.01126181 -0.26171371
-0.00048473 -0.16420645 9.40492017
System Density [g/cm^3] : 2.8882
Center of mass square displacement (a.u.): 0.023888
Total stress (GPa)
0.38404092 -0.03163721 0.04122173
-0.03163721 -4.39578796 0.12341379
0.04122173 0.12341379 4.71378449
ATOMIC_POSITIONS
O 0.307986E+01 0.150638E+02 0.705103E+00
O 0.771916E+01 0.705955E+01 0.786496E+00
O 0.236842E+01 0.582928E+01 0.427076E+01
O 0.700881E+01 0.138346E+02 0.418930E+01
O 0.376702E+01 0.107988E+02 0.684298E+01
O 0.840591E+01 0.279350E+01 0.692623E+01
O 0.376729E+01 0.477636E+01 0.866592E+01
O 0.840653E+01 0.127817E+02 0.858508E+01
O 0.308282E+01 0.771253E+00 0.540441E+01
O 0.772217E+01 0.877826E+01 0.532154E+01
O 0.236944E+01 0.100042E+02 0.182891E+01
O 0.700863E+01 0.200015E+01 0.191205E+01
Si 0.425310E+00 0.791711E+01 0.305376E+01
Si 0.506447E+01 -0.879652E-01 0.313577E+01
Si 0.206067E+01 0.122605E+02 -0.245939E+00
Si 0.669869E+01 0.425532E+01 -0.163400E+00
Si 0.206077E+01 0.357580E+01 0.635091E+01
Si 0.670042E+01 0.115822E+02 0.626939E+01
ATOMIC_VELOCITIES
O 0.817140E-04 0.231130E-03 -0.790068E-04
O 0.816648E-04 0.231484E-03 -0.792762E-04
O 0.120260E-03 -0.110263E-03 0.842378E-04
O 0.120209E-03 -0.110681E-03 0.847317E-04
O -0.209156E-03 0.127881E-03 -0.363459E-04
O -0.209495E-03 0.128309E-03 -0.362882E-04
O -0.208743E-03 -0.123881E-03 0.349922E-04
O -0.207967E-03 -0.124502E-03 0.356775E-04
O 0.828547E-04 -0.225451E-03 0.853403E-04
O 0.815930E-04 -0.224429E-03 0.860464E-04
O 0.121287E-03 0.112822E-03 -0.923555E-04
O 0.121111E-03 0.114103E-03 -0.911399E-04
Si 0.148459E-03 -0.309704E-05 -0.251744E-06
Si 0.148244E-03 -0.318806E-05 0.101193E-05
Si -0.705965E-04 0.100532E-03 -0.240543E-04
Si -0.700132E-04 0.101366E-03 -0.238275E-04
Si -0.711876E-04 -0.105158E-03 0.245810E-04
Si -0.708094E-04 -0.105611E-03 0.244758E-04
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 165.04 0.0675
2 97.55 0.0179
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
80 0.00118 261.8 142.5 -212.01559 -212.01084 -211.99492 -211.97725 0.0026 3.4602 -0.0007 -0.8961
Delta V(G=0): 0.215961Ry, 5.876602eV
81 0.00116 263.8 142.5 -212.01541 -212.01066 -211.99472 -211.97725 0.0026 3.4917 -0.0007 -0.9046
Delta V(G=0): 0.216002Ry, 5.877707eV
82 0.00115 265.6 142.5 -212.01523 -212.01048 -211.99451 -211.97725 0.0026 3.5232 -0.0007 -0.9131
Delta V(G=0): 0.216042Ry, 5.878814eV
83 0.00113 267.4 142.7 -212.01506 -212.01032 -211.99431 -211.97724 0.0026 3.5546 -0.0007 -0.9217
Delta V(G=0): 0.216083Ry, 5.879925eV
84 0.00112 269.0 143.0 -212.01491 -212.01016 -211.99410 -211.97724 0.0026 3.5861 -0.0007 -0.9304
Delta V(G=0): 0.216124Ry, 5.881038eV
85 0.00110 270.6 143.5 -212.01476 -212.01002 -211.99390 -211.97724 0.0026 3.6176 -0.0007 -0.9390
Delta V(G=0): 0.216165Ry, 5.882154eV
86 0.00108 272.1 144.1 -212.01463 -212.00989 -211.99369 -211.97724 0.0026 3.6491 -0.0007 -0.9477
Delta V(G=0): 0.216206Ry, 5.883274eV
87 0.00107 273.4 144.8 -212.01450 -212.00976 -211.99348 -211.97724 0.0026 3.6806 -0.0007 -0.9565
Delta V(G=0): 0.216248Ry, 5.884396eV
88 0.00106 274.5 145.8 -212.01439 -212.00965 -211.99327 -211.97723 0.0026 3.7121 -0.0007 -0.9653
Delta V(G=0): 0.216289Ry, 5.885522eV
89 0.00104 275.5 146.9 -212.01431 -212.00957 -211.99309 -211.97726 0.0026 3.7436 -0.0007 -0.9741
* Physical Quantities at step: 90
Delta V(G=0): 0.216330Ry, 5.886650eV
from rhoofr: total integrated electronic density
in g-space = 96.000000 in r-space = 96.000000
total energy = -212.01422 Hartree a.u.
kinetic energy = 94.08021 Hartree a.u.
electrostatic energy = -198.39183 Hartree a.u.
esr = 0.34745 Hartree a.u.
eself = 210.64152 Hartree a.u.
pseudopotential energy = -95.80892 Hartree a.u.
n-l pseudopotential energy = 36.45994 Hartree a.u.
exchange-correlation energy = -48.35361 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-23.06 -22.62 -22.05 -21.51 -21.46 -21.44 -21.42 -21.33 -21.06 -21.05
-20.75 -20.74 -10.64 -10.42 -10.40 -9.86 -8.24 -8.16 -7.97 -7.87
-7.82 -7.57 -7.40 -6.74 -5.76 -5.71 -5.68 -5.56 -5.55 -5.06
-4.80 -4.78 -4.56 -4.46 -4.14 -4.04 -3.79 -3.77 -3.57 -3.49
-3.42 -3.41 -3.19 -2.69 -2.43 -2.40 -2.37 -2.35
Allocated memory (kb) = 94232
CELL_PARAMETERS
9.25592148 0.00028054 -0.00036902
0.00048783 15.99336214 -0.29031559
-0.00039405 -0.18217397 9.42098127
System Density [g/cm^3] : 2.8937
Center of mass square displacement (a.u.): 0.030293
Total stress (GPa)
1.06419352 -0.04339267 0.04620517
-0.04339266 -4.53674333 0.67997240
0.04620517 0.67997240 4.32421940
ATOMIC_POSITIONS
O 0.308421E+01 0.150698E+02 0.682315E+00
O 0.771223E+01 0.707450E+01 0.772681E+00
O 0.237452E+01 0.579660E+01 0.428158E+01
O 0.700370E+01 0.137931E+02 0.419120E+01
O 0.373393E+01 0.107843E+02 0.683905E+01
O 0.836156E+01 0.278802E+01 0.693131E+01
O 0.373414E+01 0.472598E+01 0.867853E+01
O 0.836232E+01 0.127223E+02 0.858884E+01
O 0.308725E+01 0.729159E+00 0.542081E+01
O 0.771530E+01 0.872738E+01 0.532908E+01
O 0.237557E+01 0.100001E+02 0.181000E+01
O 0.700347E+01 0.200526E+01 0.190233E+01
Si 0.443379E+00 0.789832E+01 0.305005E+01
Si 0.507130E+01 -0.978006E-01 0.314126E+01
Si 0.204663E+01 0.122615E+02 -0.260716E+00
Si 0.667352E+01 0.426548E+01 -0.169134E+00
Si 0.204663E+01 0.353730E+01 0.635855E+01
Si 0.667517E+01 0.115348E+02 0.626807E+01
ATOMIC_VELOCITIES
O 0.112982E-03 0.189671E-03 -0.432808E-04
O 0.112312E-03 0.189128E-03 -0.439095E-04
O 0.747294E-04 -0.103776E-03 0.826586E-04
O 0.739926E-04 -0.102659E-03 0.823856E-04
O -0.191276E-03 0.186390E-03 -0.234386E-04
O -0.191414E-03 0.186550E-03 -0.237161E-04
O -0.192620E-03 -0.181270E-03 0.213979E-04
O -0.191572E-03 -0.181898E-03 0.220396E-04
O 0.113804E-03 -0.183078E-03 0.501855E-04
O 0.112760E-03 -0.182510E-03 0.508562E-04
O 0.742323E-04 0.103942E-03 -0.889143E-04
O 0.736581E-04 0.104790E-03 -0.873461E-04
Si 0.169869E-03 -0.205128E-05 -0.114317E-05
Si 0.170155E-03 -0.298659E-05 0.381880E-06
Si -0.820350E-04 0.139053E-03 0.115507E-04
Si -0.808637E-04 0.140699E-03 0.115379E-04
Si -0.835970E-04 -0.144153E-03 -0.107399E-04
Si -0.830076E-04 -0.145006E-03 -0.109690E-04
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 147.70 0.0815
2 149.01 0.0257
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
90 0.00103 276.5 148.1 -212.01422 -212.00948 -211.99288 -211.97725 0.0026 3.7751 -0.0007 -0.9829
Delta V(G=0): 0.216372Ry, 5.887781eV
91 0.00102 277.3 149.6 -212.01414 -212.00941 -211.99266 -211.97725 0.0026 3.8065 -0.0007 -0.9918
Delta V(G=0): 0.216414Ry, 5.888915eV
92 0.00101 278.0 151.3 -212.01408 -212.00934 -211.99245 -211.97725 0.0026 3.8380 -0.0007 -1.0008
Delta V(G=0): 0.216455Ry, 5.890051eV
93 0.00099 278.6 153.2 -212.01403 -212.00929 -211.99223 -211.97725 0.0026 3.8695 -0.0007 -1.0098
Delta V(G=0): 0.216497Ry, 5.891190eV
94 0.00098 279.0 155.2 -212.01399 -212.00925 -211.99200 -211.97724 0.0026 3.9010 -0.0008 -1.0188
Delta V(G=0): 0.216539Ry, 5.892331eV
95 0.00098 279.3 157.5 -212.01396 -212.00922 -211.99177 -211.97723 0.0026 3.9325 -0.0008 -1.0278
Delta V(G=0): 0.216581Ry, 5.893473eV
96 0.00097 279.5 160.1 -212.01394 -212.00921 -211.99154 -211.97723 0.0026 3.9640 -0.0008 -1.0369
Delta V(G=0): 0.216623Ry, 5.894616eV
97 0.00096 279.5 162.8 -212.01395 -212.00921 -211.99131 -211.97723 0.0026 3.9955 -0.0008 -1.0460
Delta V(G=0): 0.216665Ry, 5.895760eV
98 0.00096 279.4 165.8 -212.01396 -212.00923 -211.99107 -211.97722 0.0026 4.0270 -0.0008 -1.0551
Delta V(G=0): 0.216707Ry, 5.896904eV
99 0.00096 279.2 169.0 -212.01399 -212.00926 -211.99083 -211.97722 0.0026 4.0584 -0.0008 -1.0643
* Physical Quantities at step: 100
Delta V(G=0): 0.216749Ry, 5.898049eV
from rhoofr: total integrated electronic density
in g-space = 96.000000 in r-space = 96.000000
total energy = -212.01404 Hartree a.u.
kinetic energy = 94.10464 Hartree a.u.
electrostatic energy = -198.38783 Hartree a.u.
esr = 0.34931 Hartree a.u.
eself = 210.64152 Hartree a.u.
pseudopotential energy = -95.83039 Hartree a.u.
n-l pseudopotential energy = 36.46431 Hartree a.u.
exchange-correlation energy = -48.36477 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-23.06 -22.63 -22.03 -21.51 -21.46 -21.44 -21.41 -21.32 -21.04 -21.04
-20.74 -20.74 -10.65 -10.42 -10.40 -9.86 -8.22 -8.16 -7.95 -7.90
-7.84 -7.58 -7.40 -6.76 -5.71 -5.70 -5.67 -5.56 -5.55 -5.07
-4.80 -4.75 -4.54 -4.47 -4.13 -4.01 -3.79 -3.76 -3.57 -3.48
-3.41 -3.41 -3.16 -2.67 -2.43 -2.38 -2.35 -2.34
Allocated memory (kb) = 94232
CELL_PARAMETERS
9.23490533 0.00032803 -0.00021276
0.00056323 15.97109863 -0.31787214
-0.00023470 -0.19969179 9.43797075
System Density [g/cm^3] : 2.8993
Center of mass square displacement (a.u.): 0.037979
Total stress (GPa)
1.85832829 -0.04191982 0.04240437
-0.04191982 -4.27470299 1.26787752
0.04240436 1.26787752 3.85267323
ATOMIC_POSITIONS
O 0.309250E+01 0.150659E+02 0.664302E+00
O 0.770986E+01 0.708170E+01 0.763409E+00
O 0.237518E+01 0.576373E+01 0.429261E+01
O 0.699375E+01 0.137493E+02 0.419348E+01
O 0.370420E+01 0.107744E+02 0.683720E+01
O 0.832130E+01 0.278932E+01 0.693825E+01
O 0.370417E+01 0.466840E+01 0.869101E+01
O 0.832200E+01 0.126536E+02 0.859271E+01
O 0.309566E+01 0.693219E+00 0.543357E+01
O 0.771312E+01 0.868038E+01 0.533324E+01
O 0.237605E+01 0.999228E+01 0.179225E+01
O 0.699332E+01 0.200864E+01 0.189364E+01
Si 0.464313E+00 0.787783E+01 0.304678E+01
Si 0.508176E+01 -0.107276E+00 0.314702E+01
Si 0.203138E+01 0.122640E+02 -0.270457E+00
Si 0.664791E+01 0.427940E+01 -0.170049E+00
Si 0.203122E+01 0.349359E+01 0.636228E+01
Si 0.664935E+01 0.114798E+02 0.626309E+01
ATOMIC_VELOCITIES
O 0.140340E-03 0.135913E-03 -0.767706E-05
O 0.139072E-03 0.134564E-03 -0.858313E-05
O 0.242407E-04 -0.942951E-04 0.772128E-04
O 0.229497E-04 -0.919967E-04 0.763888E-04
O -0.164591E-03 0.243327E-03 -0.178093E-04
O -0.164422E-03 0.243154E-03 -0.184562E-04
O -0.167310E-03 -0.237176E-03 0.149705E-04
O -0.166298E-03 -0.237785E-03 0.154355E-04
O 0.141366E-03 -0.129200E-03 0.145180E-04
O 0.140659E-03 -0.129216E-03 0.150004E-04
O 0.221785E-04 0.914233E-04 -0.808203E-04
O 0.211957E-04 0.918937E-04 -0.789252E-04
Si 0.195504E-03 -0.785575E-06 -0.195189E-05
Si 0.196248E-03 -0.246415E-05 -0.318586E-06
Si -0.958642E-04 0.181824E-03 0.540352E-04
Si -0.942538E-04 0.184099E-03 0.538159E-04
Si -0.981604E-04 -0.186677E-03 -0.529752E-04
Si -0.974059E-04 -0.187772E-03 -0.533224E-04
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 141.25 0.0943
2 235.02 0.0362
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
100 0.00095 278.8 172.5 -212.01404 -212.00931 -211.99058 -211.97721 0.0026 4.0899 -0.0008 -1.0735
writing restart file: /home/giannozz/CVS/espresso2/tmp//sio2_94.save
restart file written in 0.068 sec.
Averaged Physical Quantities
accomulated this run
ekinc : 0.00150 0.00150 (AU)
ekin : 94.30949 94.30949 (AU)
epot : -342.86837 -342.86837 (AU)
total energy : -212.02287 -212.02287 (AU)
temperature : 163.04805 163.04805 (K )
enthalpy : -212.01808 -212.01808 (AU)
econs : -212.00066 -212.00066 (AU)
pressure : 0.50035 0.50035 (Gpa)
volume : 1407.80683 1407.80683 (AU)
initialize : 5.16s CPU 5.21s WALL ( 1 calls)
total_time : 53.10s CPU 53.24s WALL ( 100 calls)
formf : 0.58s CPU 0.58s WALL ( 101 calls)
rhoofr : 18.16s CPU 18.21s WALL ( 100 calls)
vofrho : 3.20s CPU 3.20s WALL ( 100 calls)
dforce : 4.60s CPU 4.60s WALL ( 2400 calls)
calphi : 0.28s CPU 0.28s WALL ( 100 calls)
ortho : 1.21s CPU 1.22s WALL ( 100 calls)
ortho_iter : 0.12s CPU 0.13s WALL ( 100 calls)
rsg : 0.06s CPU 0.07s WALL ( 100 calls)
rhoset : 0.13s CPU 0.13s WALL ( 100 calls)
updatc : 0.12s CPU 0.12s WALL ( 100 calls)
newd : 16.00s CPU 16.03s WALL ( 100 calls)
calbec : 0.13s CPU 0.12s WALL ( 101 calls)
prefor : 0.13s CPU 0.14s WALL ( 201 calls)
strucf : 0.11s CPU 0.12s WALL ( 101 calls)
nlfl : 0.04s CPU 0.05s WALL ( 100 calls)
nlfq : 1.31s CPU 1.32s WALL ( 100 calls)
rhov : 1.21s CPU 1.21s WALL ( 100 calls)
nlsm1 : 0.77s CPU 0.78s WALL ( 301 calls)
nlsm2 : 1.29s CPU 1.29s WALL ( 100 calls)
fft : 4.50s CPU 4.50s WALL ( 1300 calls)
ffts : 0.25s CPU 0.25s WALL ( 200 calls)
fftw : 5.10s CPU 5.09s WALL ( 7200 calls)
fftb : 12.03s CPU 12.01s WALL ( 29400 calls)
CP : 58.33s CPU 58.54s WALL
This run was terminated on: 9:53:59 2Feb2011
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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