2009-09-06 05:59:09 +08:00
|
|
|
|
2011-02-02 17:33:05 +08:00
|
|
|
Program CP v.> 4.2 starts on 2Feb2011 at 9:52: 1
|
2009-09-06 05:59:09 +08:00
|
|
|
|
2010-08-30 19:50:20 +08:00
|
|
|
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
|
2011-02-02 17:33:05 +08:00
|
|
|
Waiting for input...
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
Job Title: MD Simulation
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Atomic Pseudopotentials Parameters
|
|
|
|
|
----------------------------------
|
|
|
|
|
|
|
|
|
|
Reading pseudopotential for specie # 1 from file :
|
2011-02-02 17:33:05 +08:00
|
|
|
/home/giannozz/CVS/espresso2/pseudo/O.pz-rrkjus.UPF
|
2009-09-06 05:59:09 +08:00
|
|
|
file type is 20: UPF
|
|
|
|
|
|
|
|
|
|
Reading pseudopotential for specie # 2 from file :
|
2011-02-02 17:33:05 +08:00
|
|
|
/home/giannozz/CVS/espresso2/pseudo/Si.pz-vbc.UPF
|
2009-09-06 05:59:09 +08:00
|
|
|
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 = 92
|
|
|
|
|
Writes to unit = 93
|
|
|
|
|
MD Simulation time step = 12.00
|
|
|
|
|
Electronic fictitious mass (emass) = 700.00
|
|
|
|
|
emass cut-off = 3.00
|
|
|
|
|
|
|
|
|
|
Simulation Cell Parameters (from input)
|
2010-08-30 19:50:20 +08:00
|
|
|
external pressure = 1.00 [KBar]
|
2009-09-06 05:59:09 +08:00
|
|
|
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
|
2010-03-21 18:43:00 +08:00
|
|
|
omega = 1526.90153773
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
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)
|
2010-08-30 19:50:20 +08:00
|
|
|
EXX-fraction = 0.00
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
|
|
|
|
|
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:
|
2010-08-30 19:50:20 +08:00
|
|
|
External pressure (GPa) = 0.10
|
2009-09-06 05:59:09 +08:00
|
|
|
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
|
2011-02-02 17:33:05 +08:00
|
|
|
Local number of cell to store the grid ( nrxx ) = 102400
|
2009-09-06 05:59:09 +08:00
|
|
|
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
|
2011-02-02 17:33:05 +08:00
|
|
|
Local number of cell to store the grid ( nrxx ) = 36450
|
2009-09-06 05:59:09 +08:00
|
|
|
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
|
2011-02-02 17:33:05 +08:00
|
|
|
Local number of cell to store the grid ( nrxx ) = 13824
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
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
|
2011-02-02 17:33:05 +08:00
|
|
|
Global(ngm_g) MinLocal MaxLocal Average
|
2009-09-06 05:59:09 +08:00
|
|
|
23643 23643 23643 23643.00
|
|
|
|
|
Smooth Mesh
|
2011-02-02 17:33:05 +08:00
|
|
|
Global(ngms_g) MinLocal MaxLocal Average
|
2009-09-06 05:59:09 +08:00
|
|
|
9216 9216 9216 9216.00
|
|
|
|
|
Wave function Mesh
|
2011-02-02 17:33:05 +08:00
|
|
|
Global(ngw_g) MinLocal MaxLocal Average
|
2009-09-06 05:59:09 +08:00
|
|
|
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
|
2011-02-02 17:33:05 +08:00
|
|
|
0.7619 0.0000
|
|
|
|
|
0.0000 1.8417
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
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
|
|
|
|
|
|
|
|
|
|
|
2011-02-02 17:33:05 +08:00
|
|
|
reading restart file: /home/giannozz/CVS/espresso2/tmp//sio2_92.save
|
2010-08-30 19:50:20 +08:00
|
|
|
restart file read in 0.025 sec.
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
|
2010-08-30 19:50:20 +08:00
|
|
|
formf: eself= 210.64152
|
2009-09-06 05:59:09 +08:00
|
|
|
formf: vps(g=0)= -0.0099256 rhops(g=0)= -0.0039295
|
|
|
|
|
formf: sum_g vps(g)= -2.2959144 sum_g rhops(g)= -0.5407261
|
2011-02-02 17:33:05 +08:00
|
|
|
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
|
2009-09-06 05:59:09 +08:00
|
|
|
|
2010-08-30 19:50:20 +08:00
|
|
|
formf: eself= 210.64152
|
2009-09-06 05:59:09 +08:00
|
|
|
formf: vps(g=0)= -0.0099256 rhops(g=0)= -0.0039295
|
|
|
|
|
formf: sum_g vps(g)= -2.2959144 sum_g rhops(g)= -0.5407261
|
2011-02-02 17:33:05 +08:00
|
|
|
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
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
2011-02-02 17:33:05 +08:00
|
|
|
1 0.00000 0.1 0.0 -211.98190 -211.97671 -211.97671 -211.97670 0.0000 0.0000 0.0000 0.0000
|
|
|
|
|
Delta V(G=0): 0.197521Ry, 5.374819eV
|
|
|
|
|
2 0.00000 0.8 0.1 -211.98191 -211.97672 -211.97671 -211.97670 0.0000 0.0000 0.0000 -0.0001
|
|
|
|
|
Delta V(G=0): 0.197524Ry, 5.374907eV
|
|
|
|
|
3 0.00000 2.2 0.2 -211.98194 -211.97675 -211.97671 -211.97670 0.0000 0.0000 0.0000 -0.0002
|
|
|
|
|
Delta V(G=0): 0.197529Ry, 5.375038eV
|
|
|
|
|
4 0.00000 4.3 0.3 -211.98198 -211.97679 -211.97671 -211.97670 0.0000 -0.0001 0.0000 -0.0004
|
|
|
|
|
Delta V(G=0): 0.197535Ry, 5.375212eV
|
|
|
|
|
5 0.00001 7.0 0.4 -211.98204 -211.97685 -211.97671 -211.97670 0.0000 -0.0001 0.0000 -0.0007
|
|
|
|
|
Delta V(G=0): 0.197543Ry, 5.375430eV
|
|
|
|
|
6 0.00001 10.5 0.6 -211.98211 -211.97692 -211.97672 -211.97670 0.0000 -0.0002 0.0000 -0.0011
|
|
|
|
|
Delta V(G=0): 0.197553Ry, 5.375693eV
|
|
|
|
|
7 0.00002 14.7 0.9 -211.98220 -211.97701 -211.97672 -211.97670 0.0000 -0.0003 0.0000 -0.0016
|
|
|
|
|
Delta V(G=0): 0.197564Ry, 5.376001eV
|
|
|
|
|
8 0.00002 19.6 1.2 -211.98230 -211.97711 -211.97672 -211.97670 0.0000 -0.0004 0.0000 -0.0021
|
|
|
|
|
Delta V(G=0): 0.197577Ry, 5.376355eV
|
|
|
|
|
9 0.00002 25.3 1.6 -211.98241 -211.97723 -211.97673 -211.97671 0.0000 -0.0004 -0.0001 -0.0027
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
* Physical Quantities at step: 10
|
2011-02-02 17:33:05 +08:00
|
|
|
Delta V(G=0): 0.197592Ry, 5.376757eV
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
from rhoofr: total integrated electronic density
|
|
|
|
|
in g-space = 96.000000 in r-space = 96.000000
|
|
|
|
|
|
|
|
|
|
|
2011-02-02 17:33:05 +08:00
|
|
|
total energy = -211.98250 Hartree a.u.
|
|
|
|
|
kinetic energy = 94.60014 Hartree a.u.
|
|
|
|
|
electrostatic energy = -198.25410 Hartree a.u.
|
|
|
|
|
esr = 0.42670 Hartree a.u.
|
2009-09-06 05:59:09 +08:00
|
|
|
eself = 210.64152 Hartree a.u.
|
2011-02-02 17:33:05 +08:00
|
|
|
pseudopotential energy = -96.26579 Hartree a.u.
|
|
|
|
|
n-l pseudopotential energy = 36.46646 Hartree a.u.
|
|
|
|
|
exchange-correlation energy = -48.52922 Hartree a.u.
|
2009-09-06 05:59:09 +08:00
|
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
|
|
2011-02-02 17:33:05 +08:00
|
|
|
-23.65 -23.18 -22.79 -22.32 -22.26 -22.23 -21.79 -21.76 -21.75 -21.73
|
|
|
|
|
-21.71 -21.70 -11.62 -11.56 -11.39 -10.73 -9.15 -8.69 -8.69 -8.65
|
|
|
|
|
-8.63 -8.44 -8.40 -7.73 -6.24 -6.10 -6.07 -6.00 -5.95 -5.69
|
|
|
|
|
-5.64 -5.24 -5.20 -4.80 -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
|
2009-09-06 05:59:09 +08:00
|
|
|
|
2011-02-02 17:33:05 +08:00
|
|
|
Allocated memory (kb) = 94232
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
CELL_PARAMETERS
|
2011-02-02 17:33:05 +08:00
|
|
|
9.29292986 0.00001278 -0.00000456
|
|
|
|
|
0.00002214 16.09043533 -0.00068453
|
|
|
|
|
-0.00000502 -0.00043455 10.20776041
|
2009-09-06 05:59:09 +08:00
|
|
|
|
2011-02-02 17:33:05 +08:00
|
|
|
System Density [g/cm^3] : 2.6431
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
|
2011-02-02 17:33:05 +08:00
|
|
|
Center of mass square displacement (a.u.): 0.000012
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
Total stress (GPa)
|
2011-02-02 17:33:05 +08:00
|
|
|
4.14104925 0.03051887 -0.00384718
|
|
|
|
|
0.03051887 -0.45721619 -1.03632244
|
|
|
|
|
-0.00384734 -1.03632248 -10.66295175
|
2009-09-06 05:59:09 +08:00
|
|
|
ATOMIC_POSITIONS
|
2011-02-02 17:33:05 +08:00
|
|
|
O 0.318899E+01 0.148333E+02 0.122712E+01
|
|
|
|
|
O 0.783455E+01 0.678814E+01 0.122736E+01
|
|
|
|
|
O 0.207621E+01 0.599554E+01 0.473356E+01
|
|
|
|
|
O 0.672363E+01 0.140423E+02 0.473339E+01
|
|
|
|
|
O 0.396391E+01 0.112675E+02 0.787132E+01
|
|
|
|
|
O 0.861036E+01 0.322071E+01 0.787155E+01
|
|
|
|
|
O 0.396390E+01 0.482021E+01 0.914157E+01
|
|
|
|
|
O 0.861037E+01 0.128654E+02 0.914135E+01
|
|
|
|
|
O 0.318804E+01 0.125509E+01 0.557696E+01
|
|
|
|
|
O 0.783542E+01 0.930034E+01 0.557676E+01
|
|
|
|
|
O 0.207720E+01 0.100914E+02 0.207239E+01
|
|
|
|
|
O 0.672274E+01 0.204620E+01 0.207259E+01
|
|
|
|
|
Si 0.288811E+00 0.804494E+01 0.340205E+01
|
|
|
|
|
Si 0.493525E+01 -0.243700E-03 0.340228E+01
|
|
|
|
|
Si 0.213453E+01 0.122769E+02 -0.420765E-01
|
|
|
|
|
Si 0.678099E+01 0.423171E+01 -0.418723E-01
|
|
|
|
|
Si 0.213450E+01 0.381296E+01 0.684715E+01
|
|
|
|
|
Si 0.678098E+01 0.118582E+02 0.684692E+01
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
ATOMIC_VELOCITIES
|
2011-02-02 17:33:05 +08:00
|
|
|
O -0.627769E-05 0.216638E-04 -0.835081E-05
|
|
|
|
|
O -0.584061E-05 0.222379E-04 -0.798398E-05
|
|
|
|
|
O 0.192887E-04 0.975308E-05 -0.112759E-04
|
|
|
|
|
O 0.195526E-04 0.862228E-05 -0.104404E-04
|
|
|
|
|
O -0.811216E-05 -0.303600E-04 -0.285779E-04
|
|
|
|
|
O -0.824102E-05 -0.299641E-04 -0.282382E-04
|
|
|
|
|
O -0.816109E-05 0.305381E-04 0.294139E-04
|
|
|
|
|
O -0.812854E-05 0.304298E-04 0.294784E-04
|
|
|
|
|
O -0.645412E-05 -0.212560E-04 0.884958E-05
|
|
|
|
|
O -0.678427E-05 -0.208435E-04 0.922450E-05
|
|
|
|
|
O 0.202436E-04 -0.714683E-05 0.870928E-05
|
|
|
|
|
O 0.205587E-04 -0.666312E-05 0.846222E-05
|
|
|
|
|
Si -0.349494E-05 -0.785692E-06 0.301753E-06
|
|
|
|
|
Si -0.375891E-05 -0.470670E-06 0.601462E-06
|
|
|
|
|
Si -0.119952E-05 -0.113115E-05 0.185468E-05
|
|
|
|
|
Si -0.118953E-05 -0.154814E-05 0.167682E-05
|
|
|
|
|
Si -0.144296E-05 -0.314986E-06 -0.183368E-05
|
|
|
|
|
Si -0.128220E-05 0.244122E-06 -0.218424E-05
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Partial temperatures (for each ionic specie)
|
|
|
|
|
Species Temp (K) Mean Square Displacement (a.u.)
|
2011-02-02 17:33:05 +08:00
|
|
|
1 3.03 0.0000
|
|
|
|
|
2 0.05 0.0000
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
2011-02-02 17:33:05 +08:00
|
|
|
10 0.00003 31.7 2.0 -211.98250 -211.97731 -211.97669 -211.97666 0.0000 -0.0005 -0.0001 -0.0033
|
|
|
|
|
Delta V(G=0): 0.197609Ry, 5.377206eV
|
|
|
|
|
11 0.00003 38.8 2.5 -211.98265 -211.97746 -211.97670 -211.97666 0.0000 -0.0006 -0.0001 -0.0041
|
|
|
|
|
Delta V(G=0): 0.197627Ry, 5.377703eV
|
|
|
|
|
12 0.00004 46.5 2.9 -211.98281 -211.97762 -211.97671 -211.97666 0.0000 -0.0007 -0.0001 -0.0049
|
|
|
|
|
Delta V(G=0): 0.197647Ry, 5.378249eV
|
|
|
|
|
13 0.00006 55.0 3.4 -211.98298 -211.97779 -211.97672 -211.97667 0.0000 -0.0008 -0.0001 -0.0058
|
|
|
|
|
Delta V(G=0): 0.197669Ry, 5.378845eV
|
|
|
|
|
14 0.00007 64.3 4.0 -211.98317 -211.97799 -211.97673 -211.97667 0.0000 -0.0009 -0.0001 -0.0067
|
|
|
|
|
Delta V(G=0): 0.197693Ry, 5.379493eV
|
|
|
|
|
15 0.00007 74.4 4.6 -211.98338 -211.97819 -211.97674 -211.97667 0.0000 -0.0010 -0.0001 -0.0077
|
|
|
|
|
Delta V(G=0): 0.197719Ry, 5.380195eV
|
|
|
|
|
16 0.00007 85.4 5.3 -211.98360 -211.97841 -211.97674 -211.97667 0.0000 -0.0011 -0.0001 -0.0088
|
|
|
|
|
Delta V(G=0): 0.197746Ry, 5.380951eV
|
|
|
|
|
17 0.00008 97.2 6.0 -211.98383 -211.97865 -211.97675 -211.97667 0.0000 -0.0011 -0.0001 -0.0100
|
|
|
|
|
Delta V(G=0): 0.197776Ry, 5.381764eV
|
|
|
|
|
18 0.00009 109.7 6.8 -211.98408 -211.97890 -211.97676 -211.97668 0.0000 -0.0012 -0.0001 -0.0113
|
|
|
|
|
Delta V(G=0): 0.197808Ry, 5.382634eV
|
|
|
|
|
19 0.00011 123.0 7.5 -211.98435 -211.97917 -211.97678 -211.97668 0.0000 -0.0012 -0.0001 -0.0126
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
* Physical Quantities at step: 20
|
2011-02-02 17:33:05 +08:00
|
|
|
Delta V(G=0): 0.197842Ry, 5.383563eV
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
from rhoofr: total integrated electronic density
|
|
|
|
|
in g-space = 96.000000 in r-space = 96.000000
|
|
|
|
|
|
|
|
|
|
|
2011-02-02 17:33:05 +08:00
|
|
|
total energy = -211.98463 Hartree a.u.
|
|
|
|
|
kinetic energy = 94.59547 Hartree a.u.
|
|
|
|
|
electrostatic energy = -198.25595 Hartree a.u.
|
|
|
|
|
esr = 0.42611 Hartree a.u.
|
2009-09-06 05:59:09 +08:00
|
|
|
eself = 210.64152 Hartree a.u.
|
2011-02-02 17:33:05 +08:00
|
|
|
pseudopotential energy = -96.26418 Hartree a.u.
|
|
|
|
|
n-l pseudopotential energy = 36.46805 Hartree a.u.
|
|
|
|
|
exchange-correlation energy = -48.52803 Hartree a.u.
|
2009-09-06 05:59:09 +08:00
|
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
|
|
2011-02-02 17:33:05 +08:00
|
|
|
-23.65 -23.17 -22.79 -22.31 -22.26 -22.21 -21.78 -21.75 -21.74 -21.72
|
|
|
|
|
-21.71 -21.69 -11.61 -11.54 -11.37 -10.72 -9.14 -8.69 -8.68 -8.64
|
|
|
|
|
-8.62 -8.43 -8.39 -7.72 -6.23 -6.10 -6.07 -5.99 -5.96 -5.68
|
|
|
|
|
-5.63 -5.23 -5.19 -4.80 -4.78 -4.40 -4.37 -4.34 -4.18 -4.03
|
|
|
|
|
-4.00 -3.97 -3.67 -3.63 -3.25 -3.25 -3.17 -2.98
|
2009-09-06 05:59:09 +08:00
|
|
|
|
2011-02-02 17:33:05 +08:00
|
|
|
Allocated memory (kb) = 94232
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
CELL_PARAMETERS
|
2011-02-02 17:33:05 +08:00
|
|
|
9.30236682 0.00005191 -0.00001680
|
|
|
|
|
0.00008991 16.08967711 -0.00288828
|
|
|
|
|
-0.00001848 -0.00183358 10.18499359
|
2009-09-06 05:59:09 +08:00
|
|
|
|
2011-02-02 17:33:05 +08:00
|
|
|
System Density [g/cm^3] : 2.6464
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
|
2011-02-02 17:33:05 +08:00
|
|
|
Center of mass square displacement (a.u.): 0.000222
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
Total stress (GPa)
|
2011-02-02 17:33:05 +08:00
|
|
|
3.40090189 0.01741490 -0.00218234
|
|
|
|
|
0.01741490 -0.52349833 -1.01686374
|
|
|
|
|
-0.00218227 -1.01686370 -11.28785659
|
2009-09-06 05:59:09 +08:00
|
|
|
ATOMIC_POSITIONS
|
2011-02-02 17:33:05 +08:00
|
|
|
O 0.319109E+01 0.148363E+02 0.122154E+01
|
|
|
|
|
O 0.784142E+01 0.679161E+01 0.122253E+01
|
|
|
|
|
O 0.208182E+01 0.599601E+01 0.472043E+01
|
|
|
|
|
O 0.673403E+01 0.140422E+02 0.471969E+01
|
|
|
|
|
O 0.396650E+01 0.112598E+02 0.784760E+01
|
|
|
|
|
O 0.861763E+01 0.321351E+01 0.784858E+01
|
|
|
|
|
O 0.396647E+01 0.482356E+01 0.912607E+01
|
|
|
|
|
O 0.861769E+01 0.128684E+02 0.912517E+01
|
|
|
|
|
O 0.319008E+01 0.125002E+01 0.556607E+01
|
|
|
|
|
O 0.784214E+01 0.929500E+01 0.556522E+01
|
|
|
|
|
O 0.208299E+01 0.100892E+02 0.206848E+01
|
|
|
|
|
O 0.673329E+01 0.204448E+01 0.206934E+01
|
|
|
|
|
Si 0.288534E+00 0.804370E+01 0.339381E+01
|
|
|
|
|
Si 0.493963E+01 -0.102418E-02 0.339478E+01
|
|
|
|
|
Si 0.213649E+01 0.122762E+02 -0.427499E-01
|
|
|
|
|
Si 0.678765E+01 0.423131E+01 -0.418838E-01
|
|
|
|
|
Si 0.213640E+01 0.381126E+01 0.683125E+01
|
|
|
|
|
Si 0.678764E+01 0.118563E+02 0.683024E+01
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
ATOMIC_VELOCITIES
|
2011-02-02 17:33:05 +08:00
|
|
|
O -0.134057E-04 0.432108E-04 -0.178635E-04
|
|
|
|
|
O -0.126224E-04 0.441421E-04 -0.172029E-04
|
|
|
|
|
O 0.390287E-04 0.194949E-04 -0.227534E-04
|
|
|
|
|
O 0.394927E-04 0.173927E-04 -0.212913E-04
|
|
|
|
|
O -0.160180E-04 -0.608196E-04 -0.578358E-04
|
|
|
|
|
O -0.162025E-04 -0.601235E-04 -0.571885E-04
|
|
|
|
|
O -0.161480E-04 0.612635E-04 0.593719E-04
|
|
|
|
|
O -0.160494E-04 0.609942E-04 0.595763E-04
|
|
|
|
|
O -0.136035E-04 -0.424009E-04 0.191149E-04
|
|
|
|
|
O -0.142930E-04 -0.416400E-04 0.197674E-04
|
|
|
|
|
O 0.406946E-04 -0.147426E-04 0.179097E-04
|
|
|
|
|
O 0.412282E-04 -0.139327E-04 0.175500E-04
|
|
|
|
|
Si -0.594892E-05 -0.137932E-05 0.496825E-06
|
|
|
|
|
Si -0.643243E-05 -0.861655E-06 0.105626E-05
|
|
|
|
|
Si -0.278565E-05 -0.193067E-05 0.301915E-05
|
|
|
|
|
Si -0.277104E-05 -0.263793E-05 0.268946E-05
|
|
|
|
|
Si -0.321466E-05 -0.763339E-06 -0.306209E-05
|
|
|
|
|
Si -0.290535E-05 0.236483E-06 -0.371668E-05
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Partial temperatures (for each ionic specie)
|
|
|
|
|
Species Temp (K) Mean Square Displacement (a.u.)
|
2011-02-02 17:33:05 +08:00
|
|
|
1 12.30 0.0001
|
|
|
|
|
2 0.15 0.0001
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
2011-02-02 17:33:05 +08:00
|
|
|
20 0.00013 137.0 8.3 -211.98463 -211.97945 -211.97679 -211.97668 0.0000 -0.0011 -0.0001 -0.0140
|
|
|
|
|
Delta V(G=0): 0.197879Ry, 5.384551eV
|
|
|
|
|
21 0.00014 151.8 9.1 -211.98493 -211.97975 -211.97681 -211.97668 0.0000 -0.0011 -0.0001 -0.0154
|
|
|
|
|
Delta V(G=0): 0.197917Ry, 5.385603eV
|
|
|
|
|
22 0.00015 167.5 10.0 -211.98524 -211.98006 -211.97682 -211.97668 0.0000 -0.0010 -0.0001 -0.0170
|
|
|
|
|
Delta V(G=0): 0.197958Ry, 5.386719eV
|
|
|
|
|
23 0.00016 184.3 11.0 -211.98557 -211.98039 -211.97683 -211.97668 0.0000 -0.0009 -0.0001 -0.0186
|
|
|
|
|
Delta V(G=0): 0.198002Ry, 5.387901eV
|
|
|
|
|
24 0.00017 202.1 12.0 -211.98592 -211.98074 -211.97684 -211.97669 0.0000 -0.0007 -0.0001 -0.0203
|
|
|
|
|
Delta V(G=0): 0.198048Ry, 5.389153eV
|
|
|
|
|
25 0.00018 220.7 13.0 -211.98628 -211.98111 -211.97685 -211.97669 0.0000 -0.0004 -0.0001 -0.0220
|
|
|
|
|
Delta V(G=0): 0.198096Ry, 5.390474eV
|
|
|
|
|
26 0.00020 240.2 14.0 -211.98667 -211.98149 -211.97687 -211.97670 0.0000 -0.0001 -0.0002 -0.0238
|
|
|
|
|
Delta V(G=0): 0.198147Ry, 5.391866eV
|
|
|
|
|
27 0.00022 260.4 15.1 -211.98707 -211.98189 -211.97689 -211.97670 0.0000 0.0003 -0.0002 -0.0257
|
|
|
|
|
Delta V(G=0): 0.198201Ry, 5.393332eV
|
|
|
|
|
28 0.00024 281.5 16.1 -211.98748 -211.98231 -211.97692 -211.97670 0.0000 0.0007 -0.0002 -0.0277
|
|
|
|
|
Delta V(G=0): 0.198258Ry, 5.394874eV
|
|
|
|
|
29 0.00026 303.6 17.3 -211.98792 -211.98274 -211.97694 -211.97671 0.0001 0.0013 -0.0002 -0.0297
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
* Physical Quantities at step: 30
|
2011-02-02 17:33:05 +08:00
|
|
|
Delta V(G=0): 0.198318Ry, 5.396495eV
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
from rhoofr: total integrated electronic density
|
|
|
|
|
in g-space = 96.000000 in r-space = 96.000000
|
|
|
|
|
|
|
|
|
|
|
2011-02-02 17:33:05 +08:00
|
|
|
total energy = -211.98837 Hartree a.u.
|
|
|
|
|
kinetic energy = 94.59044 Hartree a.u.
|
|
|
|
|
electrostatic energy = -198.25982 Hartree a.u.
|
|
|
|
|
esr = 0.42551 Hartree a.u.
|
2009-09-06 05:59:09 +08:00
|
|
|
eself = 210.64152 Hartree a.u.
|
2011-02-02 17:33:05 +08:00
|
|
|
pseudopotential energy = -96.26429 Hartree a.u.
|
|
|
|
|
n-l pseudopotential energy = 36.47253 Hartree a.u.
|
|
|
|
|
exchange-correlation energy = -48.52723 Hartree a.u.
|
2009-09-06 05:59:09 +08:00
|
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
|
|
2011-02-02 17:33:05 +08:00
|
|
|
-23.64 -23.15 -22.79 -22.30 -22.26 -22.19 -21.78 -21.73 -21.73 -21.71
|
|
|
|
|
-21.70 -21.68 -11.59 -11.52 -11.34 -10.71 -9.13 -8.69 -8.66 -8.62
|
|
|
|
|
-8.60 -8.41 -8.36 -7.69 -6.22 -6.11 -6.06 -5.97 -5.97 -5.66
|
|
|
|
|
-5.62 -5.21 -5.19 -4.80 -4.78 -4.39 -4.35 -4.33 -4.18 -4.03
|
|
|
|
|
-3.99 -3.96 -3.65 -3.64 -3.24 -3.24 -3.15 -2.97
|
2009-09-06 05:59:09 +08:00
|
|
|
|
2011-02-02 17:33:05 +08:00
|
|
|
Allocated memory (kb) = 94232
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
CELL_PARAMETERS
|
2011-02-02 17:33:05 +08:00
|
|
|
9.31718338 0.00010717 -0.00003320
|
|
|
|
|
0.00018565 16.08832520 -0.00660721
|
|
|
|
|
-0.00003654 -0.00419482 10.14528297
|
2009-09-06 05:59:09 +08:00
|
|
|
|
2011-02-02 17:33:05 +08:00
|
|
|
System Density [g/cm^3] : 2.6528
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
|
2011-02-02 17:33:05 +08:00
|
|
|
Center of mass square displacement (a.u.): 0.001181
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
Total stress (GPa)
|
2011-02-02 17:33:05 +08:00
|
|
|
2.40617426 0.00367987 -0.00208959
|
|
|
|
|
0.00367987 -0.65146732 -1.01854382
|
|
|
|
|
-0.00208958 -1.01854385 -12.73979178
|
2009-09-06 05:59:09 +08:00
|
|
|
ATOMIC_POSITIONS
|
2011-02-02 17:33:05 +08:00
|
|
|
O 0.319411E+01 0.148410E+02 0.121175E+01
|
|
|
|
|
O 0.785192E+01 0.679723E+01 0.121400E+01
|
|
|
|
|
O 0.209103E+01 0.599671E+01 0.469773E+01
|
|
|
|
|
O 0.675073E+01 0.140420E+02 0.469600E+01
|
|
|
|
|
O 0.397047E+01 0.112469E+02 0.780664E+01
|
|
|
|
|
O 0.862896E+01 0.320146E+01 0.780889E+01
|
|
|
|
|
O 0.397038E+01 0.482902E+01 0.909868E+01
|
|
|
|
|
O 0.862904E+01 0.128732E+02 0.909662E+01
|
|
|
|
|
O 0.319301E+01 0.124160E+01 0.554720E+01
|
|
|
|
|
O 0.785241E+01 0.928606E+01 0.554525E+01
|
|
|
|
|
O 0.209244E+01 0.100853E+02 0.206166E+01
|
|
|
|
|
O 0.675020E+01 0.204147E+01 0.206364E+01
|
|
|
|
|
Si 0.288276E+00 0.804160E+01 0.337946E+01
|
|
|
|
|
Si 0.494669E+01 -0.233073E-02 0.338168E+01
|
|
|
|
|
Si 0.213948E+01 0.122750E+02 -0.440254E-01
|
|
|
|
|
Si 0.679803E+01 0.423071E+01 -0.420323E-01
|
|
|
|
|
Si 0.213929E+01 0.380833E+01 0.680366E+01
|
|
|
|
|
Si 0.679802E+01 0.118528E+02 0.680138E+01
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
ATOMIC_VELOCITIES
|
2011-02-02 17:33:05 +08:00
|
|
|
O -0.221276E-04 0.634945E-04 -0.298586E-04
|
|
|
|
|
O -0.212029E-04 0.645995E-04 -0.291238E-04
|
|
|
|
|
O 0.587803E-04 0.289027E-04 -0.341595E-04
|
|
|
|
|
O 0.592201E-04 0.263412E-04 -0.323911E-04
|
|
|
|
|
O -0.233322E-04 -0.905092E-04 -0.871563E-04
|
|
|
|
|
O -0.235566E-04 -0.895534E-04 -0.862656E-04
|
|
|
|
|
O -0.238116E-04 0.910962E-04 0.891521E-04
|
|
|
|
|
O -0.236305E-04 0.907905E-04 0.894769E-04
|
|
|
|
|
O -0.223517E-04 -0.624500E-04 0.318191E-04
|
|
|
|
|
O -0.232336E-04 -0.614578E-04 0.326233E-04
|
|
|
|
|
O 0.606865E-04 -0.230870E-04 0.278426E-04
|
|
|
|
|
O 0.614722E-04 -0.220726E-04 0.274622E-04
|
|
|
|
|
Si -0.586893E-05 -0.161324E-05 0.539386E-06
|
|
|
|
|
Si -0.640212E-05 -0.106441E-05 0.127181E-05
|
|
|
|
|
Si -0.488529E-05 -0.194242E-05 0.287061E-05
|
|
|
|
|
Si -0.483524E-05 -0.270837E-05 0.247212E-05
|
|
|
|
|
Si -0.549189E-05 -0.155547E-05 -0.301448E-05
|
|
|
|
|
Si -0.503792E-05 -0.313022E-06 -0.380880E-05
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Partial temperatures (for each ionic specie)
|
|
|
|
|
Species Temp (K) Mean Square Displacement (a.u.)
|
2011-02-02 17:33:05 +08:00
|
|
|
1 27.72 0.0007
|
|
|
|
|
2 0.21 0.0005
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
2011-02-02 17:33:05 +08:00
|
|
|
30 0.00028 326.7 18.6 -211.98837 -211.98320 -211.97696 -211.97671 0.0001 0.0019 -0.0002 -0.0318
|
|
|
|
|
Delta V(G=0): 0.198380Ry, 5.398197eV
|
|
|
|
|
31 0.00029 351.0 19.8 -211.98884 -211.98367 -211.97697 -211.97672 0.0001 0.0027 -0.0002 -0.0340
|
|
|
|
|
Delta V(G=0): 0.198446Ry, 5.399982eV
|
|
|
|
|
32 0.00030 376.3 21.1 -211.98933 -211.98416 -211.97699 -211.97673 0.0001 0.0036 -0.0002 -0.0362
|
|
|
|
|
Delta V(G=0): 0.198514Ry, 5.401852eV
|
|
|
|
|
33 0.00032 402.6 22.4 -211.98984 -211.98467 -211.97702 -211.97673 0.0001 0.0046 -0.0002 -0.0385
|
|
|
|
|
Delta V(G=0): 0.198586Ry, 5.403808eV
|
|
|
|
|
34 0.00035 429.6 23.7 -211.99036 -211.98520 -211.97706 -211.97674 0.0001 0.0057 -0.0002 -0.0409
|
|
|
|
|
Delta V(G=0): 0.198661Ry, 5.405853eV
|
|
|
|
|
35 0.00037 457.4 25.0 -211.99091 -211.98575 -211.97709 -211.97675 0.0001 0.0069 -0.0002 -0.0433
|
|
|
|
|
Delta V(G=0): 0.198740Ry, 5.407988eV
|
|
|
|
|
36 0.00040 486.2 26.4 -211.99152 -211.98636 -211.97717 -211.97680 0.0001 0.0084 -0.0002 -0.0459
|
|
|
|
|
Delta V(G=0): 0.198822Ry, 5.410217eV
|
|
|
|
|
37 0.00042 516.1 27.9 -211.99212 -211.98696 -211.97722 -211.97682 0.0001 0.0100 -0.0002 -0.0484
|
|
|
|
|
Delta V(G=0): 0.198907Ry, 5.412543eV
|
|
|
|
|
38 0.00043 547.0 29.4 -211.99272 -211.98757 -211.97726 -211.97683 0.0002 0.0117 -0.0002 -0.0511
|
|
|
|
|
Delta V(G=0): 0.198996Ry, 5.414967eV
|
|
|
|
|
39 0.00045 579.0 30.9 -211.99334 -211.98818 -211.97729 -211.97683 0.0002 0.0137 -0.0002 -0.0538
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
* Physical Quantities at step: 40
|
2011-02-02 17:33:05 +08:00
|
|
|
Delta V(G=0): 0.199089Ry, 5.417491eV
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
from rhoofr: total integrated electronic density
|
|
|
|
|
in g-space = 96.000000 in r-space = 96.000000
|
|
|
|
|
|
|
|
|
|
|
2011-02-02 17:33:05 +08:00
|
|
|
total energy = -211.99397 Hartree a.u.
|
|
|
|
|
kinetic energy = 94.59284 Hartree a.u.
|
|
|
|
|
electrostatic energy = -198.26635 Hartree a.u.
|
|
|
|
|
esr = 0.42543 Hartree a.u.
|
2009-09-06 05:59:09 +08:00
|
|
|
eself = 210.64152 Hartree a.u.
|
2011-02-02 17:33:05 +08:00
|
|
|
pseudopotential energy = -96.27557 Hartree a.u.
|
|
|
|
|
n-l pseudopotential energy = 36.48483 Hartree a.u.
|
|
|
|
|
exchange-correlation energy = -48.52972 Hartree a.u.
|
2009-09-06 05:59:09 +08:00
|
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
|
|
2011-02-02 17:33:05 +08:00
|
|
|
-23.62 -23.12 -22.79 -22.28 -22.25 -22.15 -21.76 -21.71 -21.71 -21.71
|
|
|
|
|
-21.66 -21.65 -11.57 -11.48 -11.30 -10.69 -9.11 -8.69 -8.64 -8.59
|
|
|
|
|
-8.56 -8.38 -8.33 -7.65 -6.21 -6.11 -6.05 -5.97 -5.95 -5.64
|
|
|
|
|
-5.60 -5.18 -5.18 -4.78 -4.77 -4.37 -4.33 -4.30 -4.18 -4.02
|
|
|
|
|
-3.98 -3.95 -3.64 -3.63 -3.23 -3.22 -3.13 -2.95
|
2009-09-06 05:59:09 +08:00
|
|
|
|
2011-02-02 17:33:05 +08:00
|
|
|
Allocated memory (kb) = 94232
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
CELL_PARAMETERS
|
2011-02-02 17:33:05 +08:00
|
|
|
9.33573790 0.00016470 -0.00005066
|
|
|
|
|
0.00028537 16.08629765 -0.01183791
|
|
|
|
|
-0.00005583 -0.00751731 10.08715288
|
2009-09-06 05:59:09 +08:00
|
|
|
|
2011-02-02 17:33:05 +08:00
|
|
|
System Density [g/cm^3] : 2.6631
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
|
2011-02-02 17:33:05 +08:00
|
|
|
Center of mass square displacement (a.u.): 0.003870
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
Total stress (GPa)
|
2011-02-02 17:33:05 +08:00
|
|
|
1.19120798 -0.01583283 0.00310992
|
|
|
|
|
-0.01583283 -0.65779555 -1.00374895
|
|
|
|
|
0.00310993 -1.00374896 -14.12754103
|
2009-09-06 05:59:09 +08:00
|
|
|
ATOMIC_POSITIONS
|
2011-02-02 17:33:05 +08:00
|
|
|
O 0.319726E+01 0.148473E+02 0.119725E+01
|
|
|
|
|
O 0.786443E+01 0.680468E+01 0.120123E+01
|
|
|
|
|
O 0.210344E+01 0.599752E+01 0.466483E+01
|
|
|
|
|
O 0.677249E+01 0.140416E+02 0.466164E+01
|
|
|
|
|
O 0.397520E+01 0.112290E+02 0.774740E+01
|
|
|
|
|
O 0.864291E+01 0.318472E+01 0.775143E+01
|
|
|
|
|
O 0.397500E+01 0.483637E+01 0.905794E+01
|
|
|
|
|
O 0.864300E+01 0.128795E+02 0.905425E+01
|
|
|
|
|
O 0.319608E+01 0.123002E+01 0.551989E+01
|
|
|
|
|
O 0.786468E+01 0.927364E+01 0.551637E+01
|
|
|
|
|
O 0.210508E+01 0.100797E+02 0.205169E+01
|
|
|
|
|
O 0.677218E+01 0.203707E+01 0.205528E+01
|
|
|
|
|
Si 0.288340E+00 0.803866E+01 0.335848E+01
|
|
|
|
|
Si 0.495594E+01 -0.414845E-02 0.336244E+01
|
|
|
|
|
Si 0.214304E+01 0.122733E+02 -0.460883E-01
|
|
|
|
|
Si 0.681083E+01 0.423000E+01 -0.424914E-01
|
|
|
|
|
Si 0.214271E+01 0.380411E+01 0.676361E+01
|
|
|
|
|
Si 0.681081E+01 0.118478E+02 0.675957E+01
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
ATOMIC_VELOCITIES
|
2011-02-02 17:33:05 +08:00
|
|
|
O -0.325817E-04 0.816070E-04 -0.454988E-04
|
|
|
|
|
O -0.316327E-04 0.825091E-04 -0.449259E-04
|
|
|
|
|
O 0.781097E-04 0.370484E-04 -0.446990E-04
|
|
|
|
|
O 0.783525E-04 0.347388E-04 -0.430782E-04
|
|
|
|
|
O -0.299041E-04 -0.117868E-03 -0.115934E-03
|
|
|
|
|
O -0.300558E-04 -0.116769E-03 -0.114896E-03
|
|
|
|
|
O -0.308092E-04 0.118540E-03 0.117949E-03
|
|
|
|
|
O -0.305900E-04 0.118181E-03 0.118450E-03
|
|
|
|
|
O -0.327290E-04 -0.804562E-04 0.480605E-04
|
|
|
|
|
O -0.336673E-04 -0.793818E-04 0.488772E-04
|
|
|
|
|
O 0.797807E-04 -0.314712E-04 0.380820E-04
|
|
|
|
|
O 0.805605E-04 -0.305722E-04 0.378354E-04
|
|
|
|
|
Si -0.232005E-05 -0.139087E-05 0.428226E-06
|
|
|
|
|
Si -0.273623E-05 -0.101575E-05 0.119762E-05
|
|
|
|
|
Si -0.777403E-05 -0.913782E-06 0.839483E-06
|
|
|
|
|
Si -0.769777E-05 -0.147160E-05 0.450220E-06
|
|
|
|
|
Si -0.854276E-05 -0.282071E-05 -0.116078E-05
|
|
|
|
|
Si -0.797699E-05 -0.158992E-05 -0.188149E-05
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Partial temperatures (for each ionic specie)
|
|
|
|
|
Species Temp (K) Mean Square Displacement (a.u.)
|
2011-02-02 17:33:05 +08:00
|
|
|
1 48.47 0.0021
|
|
|
|
|
2 0.26 0.0016
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
2011-02-02 17:33:05 +08:00
|
|
|
40 0.00047 611.9 32.4 -211.99397 -211.98882 -211.97733 -211.97683 0.0002 0.0158 -0.0002 -0.0566
|
|
|
|
|
Delta V(G=0): 0.199186Ry, 5.420115eV
|
|
|
|
|
41 0.00050 645.4 33.9 -211.99462 -211.98948 -211.97738 -211.97683 0.0002 0.0182 -0.0002 -0.0594
|
|
|
|
|
Delta V(G=0): 0.199286Ry, 5.422841eV
|
|
|
|
|
42 0.00053 679.6 35.5 -211.99529 -211.99015 -211.97743 -211.97682 0.0002 0.0208 -0.0002 -0.0623
|
|
|
|
|
Delta V(G=0): 0.199390Ry, 5.425671eV
|
|
|
|
|
43 0.00055 714.5 37.1 -211.99599 -211.99085 -211.97749 -211.97682 0.0002 0.0237 -0.0003 -0.0653
|
|
|
|
|
Delta V(G=0): 0.199498Ry, 5.428607eV
|
|
|
|
|
44 0.00058 750.2 38.8 -211.99670 -211.99156 -211.97755 -211.97682 0.0003 0.0268 -0.0003 -0.0683
|
|
|
|
|
Delta V(G=0): 0.199610Ry, 5.431652eV
|
|
|
|
|
45 0.00060 786.7 40.5 -211.99743 -211.99230 -211.97762 -211.97682 0.0003 0.0301 -0.0003 -0.0715
|
|
|
|
|
Delta V(G=0): 0.199725Ry, 5.434807eV
|
|
|
|
|
46 0.00062 823.7 42.3 -211.99819 -211.99305 -211.97770 -211.97683 0.0003 0.0338 -0.0003 -0.0746
|
|
|
|
|
Delta V(G=0): 0.199845Ry, 5.438072eV
|
|
|
|
|
47 0.00065 861.2 44.0 -211.99896 -211.99383 -211.97780 -211.97683 0.0003 0.0377 -0.0003 -0.0779
|
|
|
|
|
Delta V(G=0): 0.199970Ry, 5.441448eV
|
|
|
|
|
48 0.00068 899.0 45.7 -211.99976 -211.99463 -211.97791 -211.97684 0.0004 0.0420 -0.0003 -0.0811
|
|
|
|
|
Delta V(G=0): 0.200098Ry, 5.444934eV
|
|
|
|
|
49 0.00070 937.0 47.6 -212.00057 -211.99545 -211.97803 -211.97685 0.0004 0.0466 -0.0003 -0.0845
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
* Physical Quantities at step: 50
|
2011-02-02 17:33:05 +08:00
|
|
|
Delta V(G=0): 0.200230Ry, 5.448531eV
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
from rhoofr: total integrated electronic density
|
|
|
|
|
in g-space = 96.000000 in r-space = 96.000000
|
|
|
|
|
|
|
|
|
|
|
2011-02-02 17:33:05 +08:00
|
|
|
total energy = -212.00140 Hartree a.u.
|
|
|
|
|
kinetic energy = 94.60260 Hartree a.u.
|
|
|
|
|
electrostatic energy = -198.27456 Hartree a.u.
|
|
|
|
|
esr = 0.42633 Hartree a.u.
|
2009-09-06 05:59:09 +08:00
|
|
|
eself = 210.64152 Hartree a.u.
|
2011-02-02 17:33:05 +08:00
|
|
|
pseudopotential energy = -96.29733 Hartree a.u.
|
|
|
|
|
n-l pseudopotential energy = 36.50395 Hartree a.u.
|
|
|
|
|
exchange-correlation energy = -48.53606 Hartree a.u.
|
2009-09-06 05:59:09 +08:00
|
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
|
|
2011-02-02 17:33:05 +08:00
|
|
|
-23.61 -23.08 -22.78 -22.26 -22.24 -22.10 -21.74 -21.71 -21.70 -21.67
|
|
|
|
|
-21.62 -21.62 -11.54 -11.44 -11.24 -10.66 -9.07 -8.68 -8.60 -8.55
|
|
|
|
|
-8.51 -8.35 -8.29 -7.60 -6.19 -6.11 -6.05 -5.98 -5.92 -5.61
|
|
|
|
|
-5.57 -5.17 -5.15 -4.77 -4.76 -4.35 -4.30 -4.27 -4.17 -4.00
|
|
|
|
|
-3.96 -3.94 -3.64 -3.59 -3.21 -3.19 -3.10 -2.91
|
2009-09-06 05:59:09 +08:00
|
|
|
|
2011-02-02 17:33:05 +08:00
|
|
|
Allocated memory (kb) = 94232
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
CELL_PARAMETERS
|
2011-02-02 17:33:05 +08:00
|
|
|
9.35591551 0.00020849 -0.00006495
|
|
|
|
|
0.00036151 16.08352761 -0.01857573
|
|
|
|
|
-0.00007180 -0.01180088 10.00978877
|
2009-09-06 05:59:09 +08:00
|
|
|
|
2011-02-02 17:33:05 +08:00
|
|
|
System Density [g/cm^3] : 2.6783
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
|
2011-02-02 17:33:05 +08:00
|
|
|
Center of mass square displacement (a.u.): 0.009691
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
Total stress (GPa)
|
2011-02-02 17:33:05 +08:00
|
|
|
-0.39653010 -0.03006225 0.00447269
|
|
|
|
|
-0.03006225 -0.70245176 -0.98267067
|
|
|
|
|
0.00447270 -0.98267067 -15.16022672
|
2009-09-06 05:59:09 +08:00
|
|
|
ATOMIC_POSITIONS
|
2011-02-02 17:33:05 +08:00
|
|
|
O 0.319955E+01 0.148547E+02 0.117749E+01
|
|
|
|
|
O 0.787689E+01 0.681360E+01 0.118364E+01
|
|
|
|
|
O 0.211851E+01 0.599829E+01 0.462149E+01
|
|
|
|
|
O 0.679768E+01 0.140408E+02 0.461630E+01
|
|
|
|
|
O 0.397988E+01 0.112063E+02 0.766943E+01
|
|
|
|
|
O 0.865765E+01 0.316355E+01 0.767571E+01
|
|
|
|
|
O 0.397952E+01 0.484524E+01 0.900289E+01
|
|
|
|
|
O 0.865765E+01 0.128870E+02 0.899712E+01
|
|
|
|
|
O 0.319832E+01 0.121552E+01 0.548412E+01
|
|
|
|
|
O 0.787692E+01 0.925792E+01 0.547854E+01
|
|
|
|
|
O 0.212032E+01 0.100723E+02 0.203841E+01
|
|
|
|
|
O 0.679758E+01 0.203117E+01 0.204412E+01
|
|
|
|
|
Si 0.289130E+00 0.803490E+01 0.333059E+01
|
|
|
|
|
Si 0.496676E+01 -0.646046E-02 0.333677E+01
|
|
|
|
|
Si 0.214655E+01 0.122712E+02 -0.491793E-01
|
|
|
|
|
Si 0.682442E+01 0.422933E+01 -0.434886E-01
|
|
|
|
|
Si 0.214609E+01 0.379850E+01 0.671079E+01
|
|
|
|
|
Si 0.682437E+01 0.118410E+02 0.670452E+01
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
ATOMIC_VELOCITIES
|
2011-02-02 17:33:05 +08:00
|
|
|
O -0.454159E-04 0.972307E-04 -0.652082E-04
|
|
|
|
|
O -0.446926E-04 0.976618E-04 -0.650315E-04
|
|
|
|
|
O 0.968621E-04 0.443011E-04 -0.544601E-04
|
|
|
|
|
O 0.967331E-04 0.427051E-04 -0.534096E-04
|
|
|
|
|
O -0.352644E-04 -0.142467E-03 -0.143586E-03
|
|
|
|
|
O -0.353462E-04 -0.141403E-03 -0.142514E-03
|
|
|
|
|
O -0.368209E-04 0.143165E-03 0.145241E-03
|
|
|
|
|
O -0.365561E-04 0.142872E-03 0.145890E-03
|
|
|
|
|
O -0.453168E-04 -0.962499E-04 0.682408E-04
|
|
|
|
|
O -0.461767E-04 -0.952295E-04 0.688456E-04
|
|
|
|
|
O 0.976082E-04 -0.403804E-04 0.485336E-04
|
|
|
|
|
O 0.984139E-04 -0.396928E-04 0.486284E-04
|
|
|
|
|
Si 0.557270E-05 -0.721237E-06 0.198395E-06
|
|
|
|
|
Si 0.544878E-05 -0.718902E-06 0.869716E-06
|
|
|
|
|
Si -0.116451E-04 0.144046E-05 -0.337351E-05
|
|
|
|
|
Si -0.115532E-04 0.133768E-05 -0.365973E-05
|
|
|
|
|
Si -0.125207E-04 -0.473226E-05 0.289204E-05
|
|
|
|
|
Si -0.118897E-04 -0.375602E-05 0.240493E-05
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Partial temperatures (for each ionic specie)
|
|
|
|
|
Species Temp (K) Mean Square Displacement (a.u.)
|
2011-02-02 17:33:05 +08:00
|
|
|
1 73.84 0.0053
|
|
|
|
|
2 0.63 0.0040
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
2011-02-02 17:33:05 +08:00
|
|
|
50 0.00073 975.1 49.4 -212.00140 -211.99628 -211.97816 -211.97686 0.0004 0.0516 -0.0003 -0.0879
|
|
|
|
|
Delta V(G=0): 0.200366Ry, 5.452240eV
|
|
|
|
|
51 0.00075 1013.3 51.4 -212.00225 -211.99713 -211.97830 -211.97686 0.0005 0.0569 -0.0003 -0.0914
|
|
|
|
|
Delta V(G=0): 0.200507Ry, 5.456062eV
|
|
|
|
|
52 0.00078 1051.5 53.3 -212.00309 -211.99798 -211.97844 -211.97685 0.0005 0.0626 -0.0003 -0.0949
|
|
|
|
|
Delta V(G=0): 0.200651Ry, 5.459998eV
|
|
|
|
|
53 0.00080 1089.3 55.2 -212.00397 -211.99887 -211.97862 -211.97687 0.0005 0.0687 -0.0003 -0.0986
|
|
|
|
|
Delta V(G=0): 0.200800Ry, 5.464046eV
|
|
|
|
|
54 0.00083 1126.6 57.1 -212.00487 -211.99976 -211.97882 -211.97688 0.0006 0.0751 -0.0003 -0.1022
|
|
|
|
|
Delta V(G=0): 0.200953Ry, 5.468204eV
|
|
|
|
|
55 0.00087 1163.4 59.1 -212.00577 -212.00067 -211.97904 -211.97689 0.0006 0.0821 -0.0003 -0.1059
|
|
|
|
|
Delta V(G=0): 0.201110Ry, 5.472472eV
|
|
|
|
|
56 0.00089 1199.5 61.1 -212.00669 -212.00159 -211.97928 -211.97690 0.0006 0.0894 -0.0003 -0.1097
|
|
|
|
|
Delta V(G=0): 0.201270Ry, 5.476847eV
|
|
|
|
|
57 0.00092 1234.7 63.2 -212.00769 -212.00260 -211.97960 -211.97698 0.0007 0.0972 -0.0003 -0.1136
|
|
|
|
|
Delta V(G=0): 0.201435Ry, 5.481328eV
|
|
|
|
|
58 0.00094 1268.9 65.3 -212.00883 -212.00375 -211.98008 -211.97720 0.0007 0.1055 -0.0003 -0.1175
|
|
|
|
|
Delta V(G=0): 0.201604Ry, 5.485915eV
|
|
|
|
|
59 0.00097 1301.6 67.5 -212.00975 -212.00467 -211.98035 -211.97718 0.0008 0.1143 -0.0003 -0.1214
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
* Physical Quantities at step: 60
|
2011-02-02 17:33:05 +08:00
|
|
|
Delta V(G=0): 0.201776Ry, 5.490604eV
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
from rhoofr: total integrated electronic density
|
|
|
|
|
in g-space = 96.000000 in r-space = 96.000000
|
|
|
|
|
|
|
|
|
|
|
2011-02-02 17:33:05 +08:00
|
|
|
total energy = -212.01066 Hartree a.u.
|
|
|
|
|
kinetic energy = 94.62635 Hartree a.u.
|
|
|
|
|
electrostatic energy = -198.28638 Hartree a.u.
|
|
|
|
|
esr = 0.42831 Hartree a.u.
|
2009-09-06 05:59:09 +08:00
|
|
|
eself = 210.64152 Hartree a.u.
|
2011-02-02 17:33:05 +08:00
|
|
|
pseudopotential energy = -96.33659 Hartree a.u.
|
|
|
|
|
n-l pseudopotential energy = 36.53436 Hartree a.u.
|
|
|
|
|
exchange-correlation energy = -48.54839 Hartree a.u.
|
2009-09-06 05:59:09 +08:00
|
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
|
|
2011-02-02 17:33:05 +08:00
|
|
|
-23.59 -23.04 -22.77 -22.22 -22.22 -22.04 -21.71 -21.70 -21.67 -21.63
|
|
|
|
|
-21.57 -21.56 -11.49 -11.38 -11.18 -10.62 -9.03 -8.68 -8.56 -8.50
|
|
|
|
|
-8.45 -8.30 -8.25 -7.53 -6.16 -6.10 -6.04 -5.98 -5.89 -5.58
|
|
|
|
|
-5.53 -5.15 -5.11 -4.74 -4.74 -4.31 -4.26 -4.23 -4.15 -3.98
|
|
|
|
|
-3.93 -3.91 -3.65 -3.54 -3.18 -3.14 -3.06 -2.87
|
2009-09-06 05:59:09 +08:00
|
|
|
|
2011-02-02 17:33:05 +08:00
|
|
|
Allocated memory (kb) = 94232
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
CELL_PARAMETERS
|
2011-02-02 17:33:05 +08:00
|
|
|
9.37534784 0.00022561 -0.00007424
|
|
|
|
|
0.00039174 16.08000419 -0.02681634
|
|
|
|
|
-0.00008251 -0.01704720 9.91468512
|
2009-09-06 05:59:09 +08:00
|
|
|
|
2011-02-02 17:33:05 +08:00
|
|
|
System Density [g/cm^3] : 2.6990
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
|
2011-02-02 17:33:05 +08:00
|
|
|
Center of mass square displacement (a.u.): 0.020222
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
Total stress (GPa)
|
2011-02-02 17:33:05 +08:00
|
|
|
-1.85039830 -0.03707212 0.00429352
|
|
|
|
|
-0.03707212 -0.60634324 -0.96008909
|
|
|
|
|
0.00429352 -0.96008909 -14.94740404
|
2009-09-06 05:59:09 +08:00
|
|
|
ATOMIC_POSITIONS
|
2011-02-02 17:33:05 +08:00
|
|
|
O 0.319986E+01 0.148630E+02 0.115211E+01
|
|
|
|
|
O 0.788698E+01 0.682366E+01 0.116088E+01
|
|
|
|
|
O 0.213565E+01 0.599880E+01 0.456858E+01
|
|
|
|
|
O 0.682450E+01 0.140394E+02 0.456083E+01
|
|
|
|
|
O 0.398362E+01 0.111791E+02 0.757408E+01
|
|
|
|
|
O 0.867109E+01 0.313829E+01 0.758310E+01
|
|
|
|
|
O 0.398303E+01 0.485525E+01 0.893463E+01
|
|
|
|
|
O 0.867092E+01 0.128953E+02 0.892631E+01
|
|
|
|
|
O 0.319865E+01 0.119836E+01 0.544121E+01
|
|
|
|
|
O 0.788688E+01 0.923912E+01 0.543305E+01
|
|
|
|
|
O 0.213750E+01 0.100631E+02 0.202207E+01
|
|
|
|
|
O 0.682455E+01 0.202381E+01 0.203044E+01
|
|
|
|
|
Si 0.291113E+00 0.803037E+01 0.329627E+01
|
|
|
|
|
Si 0.497846E+01 -0.924865E-02 0.330514E+01
|
|
|
|
|
Si 0.214933E+01 0.122690E+02 -0.535742E-01
|
|
|
|
|
Si 0.683693E+01 0.422887E+01 -0.452896E-01
|
|
|
|
|
Si 0.214876E+01 0.379143E+01 0.664645E+01
|
|
|
|
|
Si 0.683684E+01 0.118323E+02 0.663753E+01
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
ATOMIC_VELOCITIES
|
2011-02-02 17:33:05 +08:00
|
|
|
O -0.606794E-04 0.110431E-03 -0.901590E-04
|
|
|
|
|
O -0.602332E-04 0.110257E-03 -0.904824E-04
|
|
|
|
|
O 0.115248E-03 0.491850E-04 -0.625346E-04
|
|
|
|
|
O 0.114656E-03 0.487474E-04 -0.623405E-04
|
|
|
|
|
O -0.400375E-04 -0.163775E-03 -0.170174E-03
|
|
|
|
|
O -0.399446E-04 -0.162667E-03 -0.169158E-03
|
|
|
|
|
O -0.421684E-04 0.164364E-03 0.171070E-03
|
|
|
|
|
O -0.419387E-04 0.164214E-03 0.171815E-03
|
|
|
|
|
O -0.601924E-04 -0.109889E-03 0.934360E-04
|
|
|
|
|
O -0.607751E-04 -0.109097E-03 0.936860E-04
|
|
|
|
|
O 0.114778E-03 -0.479701E-04 0.582544E-04
|
|
|
|
|
O 0.115475E-03 -0.477404E-04 0.588081E-04
|
|
|
|
|
Si 0.181533E-04 0.241587E-06 -0.581979E-07
|
|
|
|
|
Si 0.184493E-04 -0.214411E-06 0.382711E-06
|
|
|
|
|
Si -0.166022E-04 0.515215E-05 -0.997042E-05
|
|
|
|
|
Si -0.165519E-04 0.567037E-05 -0.101097E-04
|
|
|
|
|
Si -0.175290E-04 -0.743590E-05 0.926512E-05
|
|
|
|
|
Si -0.168835E-04 -0.687691E-05 0.922078E-05
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Partial temperatures (for each ionic specie)
|
|
|
|
|
Species Temp (K) Mean Square Displacement (a.u.)
|
2011-02-02 17:33:05 +08:00
|
|
|
1 103.38 0.0110
|
|
|
|
|
2 2.10 0.0083
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
2011-02-02 17:33:05 +08:00
|
|
|
60 0.00099 1332.8 69.6 -212.01066 -212.00558 -211.98064 -211.97716 0.0008 0.1235 -0.0003 -0.1254
|
|
|
|
|
Delta V(G=0): 0.201952Ry, 5.495392eV
|
|
|
|
|
61 0.00103 1362.3 71.8 -212.01159 -212.00651 -211.98096 -211.97714 0.0008 0.1333 -0.0003 -0.1295
|
|
|
|
|
Delta V(G=0): 0.202131Ry, 5.500277eV
|
|
|
|
|
62 0.00106 1390.0 73.9 -212.01251 -212.00744 -211.98131 -211.97712 0.0009 0.1436 -0.0003 -0.1336
|
|
|
|
|
Delta V(G=0): 0.202314Ry, 5.505255eV
|
|
|
|
|
63 0.00108 1415.7 76.2 -212.01344 -212.00837 -211.98169 -211.97711 0.0009 0.1544 -0.0004 -0.1378
|
|
|
|
|
Delta V(G=0): 0.202501Ry, 5.510322eV
|
|
|
|
|
64 0.00111 1439.3 78.4 -212.01437 -212.00931 -211.98209 -211.97710 0.0010 0.1658 -0.0004 -0.1421
|
|
|
|
|
Delta V(G=0): 0.202690Ry, 5.515474eV
|
|
|
|
|
65 0.00113 1460.4 80.8 -212.01530 -212.01024 -211.98252 -211.97709 0.0010 0.1777 -0.0004 -0.1464
|
|
|
|
|
Delta V(G=0): 0.202882Ry, 5.520708eV
|
|
|
|
|
66 0.00115 1479.0 83.1 -212.01622 -212.01116 -211.98298 -211.97709 0.0011 0.1902 -0.0004 -0.1507
|
|
|
|
|
Delta V(G=0): 0.203077Ry, 5.526019eV
|
|
|
|
|
67 0.00118 1494.8 85.4 -212.01713 -212.01208 -211.98347 -211.97708 0.0011 0.2033 -0.0004 -0.1551
|
|
|
|
|
Delta V(G=0): 0.203275Ry, 5.531402eV
|
|
|
|
|
68 0.00121 1507.8 87.8 -212.01803 -212.01299 -211.98400 -211.97708 0.0012 0.2169 -0.0004 -0.1596
|
|
|
|
|
Delta V(G=0): 0.203476Ry, 5.536852eV
|
|
|
|
|
69 0.00124 1517.8 90.1 -212.01892 -212.01388 -211.98454 -211.97707 0.0012 0.2312 -0.0004 -0.1641
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
* Physical Quantities at step: 70
|
2011-02-02 17:33:05 +08:00
|
|
|
Delta V(G=0): 0.203678Ry, 5.542363eV
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
from rhoofr: total integrated electronic density
|
|
|
|
|
in g-space = 96.000000 in r-space = 96.000000
|
|
|
|
|
|
|
|
|
|
|
2011-02-02 17:33:05 +08:00
|
|
|
total energy = -212.01980 Hartree a.u.
|
|
|
|
|
kinetic energy = 94.65643 Hartree a.u.
|
|
|
|
|
electrostatic energy = -198.30059 Hartree a.u.
|
|
|
|
|
esr = 0.43080 Hartree a.u.
|
2009-09-06 05:59:09 +08:00
|
|
|
eself = 210.64152 Hartree a.u.
|
2011-02-02 17:33:05 +08:00
|
|
|
pseudopotential energy = -96.38317 Hartree a.u.
|
|
|
|
|
n-l pseudopotential energy = 36.57115 Hartree a.u.
|
|
|
|
|
exchange-correlation energy = -48.56362 Hartree a.u.
|
2009-09-06 05:59:09 +08:00
|
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
|
|
2011-02-02 17:33:05 +08:00
|
|
|
-23.56 -23.00 -22.75 -22.19 -22.17 -21.98 -21.68 -21.67 -21.64 -21.58
|
|
|
|
|
-21.52 -21.49 -11.44 -11.32 -11.10 -10.57 -8.97 -8.67 -8.52 -8.43
|
|
|
|
|
-8.38 -8.25 -8.19 -7.45 -6.13 -6.09 -6.04 -5.96 -5.85 -5.53
|
|
|
|
|
-5.48 -5.12 -5.06 -4.71 -4.70 -4.27 -4.23 -4.17 -4.13 -3.95
|
|
|
|
|
-3.90 -3.87 -3.65 -3.48 -3.14 -3.09 -3.00 -2.81
|
2009-09-06 05:59:09 +08:00
|
|
|
|
2011-02-02 17:33:05 +08:00
|
|
|
Allocated memory (kb) = 94232
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
CELL_PARAMETERS
|
2011-02-02 17:33:05 +08:00
|
|
|
9.39183639 0.00020845 -0.00007840
|
|
|
|
|
0.00036308 16.07583259 -0.03655349
|
|
|
|
|
-0.00008787 -0.02325654 9.80741817
|
2009-09-06 05:59:09 +08:00
|
|
|
|
2011-02-02 17:33:05 +08:00
|
|
|
System Density [g/cm^3] : 2.7245
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
|
2011-02-02 17:33:05 +08:00
|
|
|
Center of mass square displacement (a.u.): 0.036515
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
Total stress (GPa)
|
2011-02-02 17:33:05 +08:00
|
|
|
-2.96974544 -0.04097733 0.00353329
|
|
|
|
|
-0.04097734 -0.29365094 -0.95692189
|
|
|
|
|
0.00353329 -0.95692189 -12.86240916
|
2009-09-06 05:59:09 +08:00
|
|
|
ATOMIC_POSITIONS
|
2011-02-02 17:33:05 +08:00
|
|
|
O 0.319720E+01 0.148719E+02 0.112127E+01
|
|
|
|
|
O 0.789259E+01 0.683462E+01 0.113305E+01
|
|
|
|
|
O 0.215431E+01 0.599880E+01 0.450892E+01
|
|
|
|
|
O 0.685131E+01 0.140373E+02 0.449803E+01
|
|
|
|
|
O 0.398553E+01 0.111481E+02 0.746587E+01
|
|
|
|
|
O 0.868127E+01 0.310943E+01 0.747810E+01
|
|
|
|
|
O 0.398465E+01 0.486595E+01 0.885786E+01
|
|
|
|
|
O 0.868081E+01 0.129039E+02 0.884654E+01
|
|
|
|
|
O 0.319609E+01 0.117875E+01 0.539472E+01
|
|
|
|
|
O 0.789251E+01 0.921748E+01 0.538345E+01
|
|
|
|
|
O 0.215602E+01 0.100524E+02 0.200364E+01
|
|
|
|
|
O 0.685140E+01 0.201517E+01 0.201521E+01
|
|
|
|
|
Si 0.294763E+00 0.802513E+01 0.325739E+01
|
|
|
|
|
Si 0.499043E+01 -0.124989E-01 0.326940E+01
|
|
|
|
|
Si 0.215075E+01 0.122667E+02 -0.595830E-01
|
|
|
|
|
Si 0.684660E+01 0.422879E+01 -0.481978E-01
|
|
|
|
|
Si 0.215007E+01 0.378281E+01 0.657465E+01
|
|
|
|
|
Si 0.684646E+01 0.118216E+02 0.656264E+01
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
ATOMIC_VELOCITIES
|
2011-02-02 17:33:05 +08:00
|
|
|
O -0.772981E-04 0.122049E-03 -0.119401E-03
|
|
|
|
|
O -0.772287E-04 0.121267E-03 -0.120276E-03
|
|
|
|
|
O 0.133039E-03 0.511084E-04 -0.682202E-04
|
|
|
|
|
O 0.132015E-03 0.518435E-04 -0.689422E-04
|
|
|
|
|
O -0.446529E-04 -0.180426E-03 -0.194821E-03
|
|
|
|
|
O -0.444694E-04 -0.179519E-03 -0.193909E-03
|
|
|
|
|
O -0.472132E-04 0.180934E-03 0.194505E-03
|
|
|
|
|
O -0.469856E-04 0.180859E-03 0.195414E-03
|
|
|
|
|
O -0.761775E-04 -0.122251E-03 0.122621E-03
|
|
|
|
|
O -0.764528E-04 -0.121776E-03 0.122359E-03
|
|
|
|
|
O 0.131228E-03 -0.530929E-04 0.661699E-04
|
|
|
|
|
O 0.131725E-03 -0.533204E-04 0.671678E-04
|
|
|
|
|
Si 0.349320E-04 0.132162E-05 -0.224436E-06
|
|
|
|
|
Si 0.356712E-04 0.412483E-06 -0.112809E-06
|
|
|
|
|
Si -0.227147E-04 0.100268E-04 -0.190277E-04
|
|
|
|
|
Si -0.227637E-04 0.111238E-04 -0.189500E-04
|
|
|
|
|
Si -0.235831E-04 -0.108104E-04 0.181723E-04
|
|
|
|
|
Si -0.229870E-04 -0.107456E-04 0.186187E-04
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Partial temperatures (for each ionic specie)
|
|
|
|
|
Species Temp (K) Mean Square Displacement (a.u.)
|
2011-02-02 17:33:05 +08:00
|
|
|
1 135.81 0.0197
|
|
|
|
|
2 5.79 0.0147
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
2011-02-02 17:33:05 +08:00
|
|
|
70 0.00126 1524.9 92.5 -212.01980 -212.01477 -211.98513 -211.97708 0.0013 0.2460 -0.0004 -0.1686
|
|
|
|
|
Delta V(G=0): 0.203883Ry, 5.547931eV
|
|
|
|
|
71 0.00128 1529.1 94.9 -212.02066 -212.01563 -211.98573 -211.97708 0.0013 0.2614 -0.0004 -0.1732
|
|
|
|
|
Delta V(G=0): 0.204089Ry, 5.553550eV
|
|
|
|
|
72 0.00130 1530.3 97.4 -212.02150 -212.01647 -211.98634 -211.97708 0.0014 0.2774 -0.0004 -0.1779
|
|
|
|
|
Delta V(G=0): 0.204297Ry, 5.559213eV
|
|
|
|
|
73 0.00132 1528.1 99.9 -212.02231 -212.01729 -211.98698 -211.97707 0.0014 0.2940 -0.0004 -0.1826
|
|
|
|
|
Delta V(G=0): 0.204507Ry, 5.564914eV
|
|
|
|
|
74 0.00134 1522.7 102.3 -212.02309 -212.01807 -211.98762 -211.97705 0.0015 0.3113 -0.0004 -0.1874
|
|
|
|
|
Delta V(G=0): 0.204718Ry, 5.570648eV
|
|
|
|
|
75 0.00136 1514.1 104.8 -212.02385 -212.01884 -211.98830 -211.97704 0.0015 0.3291 -0.0004 -0.1922
|
|
|
|
|
Delta V(G=0): 0.204929Ry, 5.576408eV
|
|
|
|
|
76 0.00139 1502.6 107.2 -212.02458 -212.01958 -211.98900 -211.97703 0.0016 0.3474 -0.0004 -0.1970
|
|
|
|
|
Delta V(G=0): 0.205142Ry, 5.582188eV
|
|
|
|
|
77 0.00141 1488.0 109.6 -212.02529 -212.02029 -211.98971 -211.97702 0.0016 0.3664 -0.0004 -0.2019
|
|
|
|
|
Delta V(G=0): 0.205355Ry, 5.587981eV
|
|
|
|
|
78 0.00143 1470.5 112.1 -212.02596 -212.02097 -211.99043 -211.97702 0.0017 0.3860 -0.0004 -0.2069
|
|
|
|
|
Delta V(G=0): 0.205568Ry, 5.593782eV
|
|
|
|
|
79 0.00145 1450.2 114.6 -212.02662 -212.02163 -211.99116 -211.97701 0.0017 0.4061 -0.0004 -0.2119
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
* Physical Quantities at step: 80
|
2011-02-02 17:33:05 +08:00
|
|
|
Delta V(G=0): 0.205781Ry, 5.599583eV
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
from rhoofr: total integrated electronic density
|
|
|
|
|
in g-space = 96.000000 in r-space = 96.000000
|
|
|
|
|
|
|
|
|
|
|
2011-02-02 17:33:05 +08:00
|
|
|
total energy = -212.02724 Hartree a.u.
|
|
|
|
|
kinetic energy = 94.68212 Hartree a.u.
|
|
|
|
|
electrostatic energy = -198.31635 Hartree a.u.
|
|
|
|
|
esr = 0.43252 Hartree a.u.
|
2009-09-06 05:59:09 +08:00
|
|
|
eself = 210.64152 Hartree a.u.
|
2011-02-02 17:33:05 +08:00
|
|
|
pseudopotential energy = -96.42205 Hartree a.u.
|
|
|
|
|
n-l pseudopotential energy = 36.60599 Hartree a.u.
|
|
|
|
|
exchange-correlation energy = -48.57694 Hartree a.u.
|
2009-09-06 05:59:09 +08:00
|
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
|
|
2011-02-02 17:33:05 +08:00
|
|
|
-23.53 -22.95 -22.73 -22.16 -22.12 -21.91 -21.66 -21.61 -21.61 -21.53
|
|
|
|
|
-21.46 -21.42 -11.36 -11.25 -11.01 -10.51 -8.90 -8.65 -8.47 -8.36
|
|
|
|
|
-8.30 -8.18 -8.13 -7.36 -6.10 -6.08 -6.05 -5.93 -5.81 -5.49
|
|
|
|
|
-5.42 -5.10 -5.02 -4.67 -4.65 -4.22 -4.18 -4.09 -4.09 -3.92
|
|
|
|
|
-3.86 -3.83 -3.66 -3.40 -3.10 -3.02 -2.94 -2.75
|
2009-09-06 05:59:09 +08:00
|
|
|
|
2011-02-02 17:33:05 +08:00
|
|
|
Allocated memory (kb) = 94232
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
CELL_PARAMETERS
|
2011-02-02 17:33:05 +08:00
|
|
|
9.40366138 0.00015538 -0.00007978
|
|
|
|
|
0.00027274 16.07126146 -0.04779961
|
|
|
|
|
-0.00009033 -0.03043630 9.69778849
|
2009-09-06 05:59:09 +08:00
|
|
|
|
2011-02-02 17:33:05 +08:00
|
|
|
System Density [g/cm^3] : 2.7526
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
|
2011-02-02 17:33:05 +08:00
|
|
|
Center of mass square displacement (a.u.): 0.058099
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
Total stress (GPa)
|
2011-02-02 17:33:05 +08:00
|
|
|
-3.61667871 -0.03154365 -0.00224923
|
|
|
|
|
-0.03154364 0.09757913 -0.97958642
|
|
|
|
|
-0.00224924 -0.97958642 -8.94670959
|
2009-09-06 05:59:09 +08:00
|
|
|
ATOMIC_POSITIONS
|
2011-02-02 17:33:05 +08:00
|
|
|
O 0.319085E+01 0.148817E+02 0.108568E+01
|
|
|
|
|
O 0.789217E+01 0.684649E+01 0.110093E+01
|
|
|
|
|
O 0.217404E+01 0.599795E+01 0.444743E+01
|
|
|
|
|
O 0.687677E+01 0.140343E+02 0.443280E+01
|
|
|
|
|
O 0.398484E+01 0.111139E+02 0.735271E+01
|
|
|
|
|
O 0.868656E+01 0.307758E+01 0.736862E+01
|
|
|
|
|
O 0.398368E+01 0.487680E+01 0.878099E+01
|
|
|
|
|
O 0.868574E+01 0.129124E+02 0.876619E+01
|
|
|
|
|
O 0.318996E+01 0.115679E+01 0.535039E+01
|
|
|
|
|
O 0.789226E+01 0.919324E+01 0.533546E+01
|
|
|
|
|
O 0.217544E+01 0.100407E+02 0.198478E+01
|
|
|
|
|
O 0.687681E+01 0.200567E+01 0.200008E+01
|
|
|
|
|
Si 0.300461E+00 0.801930E+01 0.321723E+01
|
|
|
|
|
Si 0.500218E+01 -0.162098E-01 0.323281E+01
|
|
|
|
|
Si 0.215028E+01 0.122648E+02 -0.675060E-01
|
|
|
|
|
Si 0.685205E+01 0.422925E+01 -0.525058E-01
|
|
|
|
|
Si 0.214953E+01 0.377265E+01 0.650220E+01
|
|
|
|
|
Si 0.685188E+01 0.118091E+02 0.648668E+01
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
ATOMIC_VELOCITIES
|
2011-02-02 17:33:05 +08:00
|
|
|
O -0.944894E-04 0.133227E-03 -0.151664E-03
|
|
|
|
|
O -0.946719E-04 0.132038E-03 -0.152958E-03
|
|
|
|
|
O 0.150537E-03 0.489584E-04 -0.701925E-04
|
|
|
|
|
O 0.149245E-03 0.506034E-04 -0.716424E-04
|
|
|
|
|
O -0.499694E-04 -0.192128E-03 -0.215399E-03
|
|
|
|
|
O -0.496048E-04 -0.191321E-03 -0.214672E-03
|
|
|
|
|
O -0.526165E-04 0.192461E-03 0.213812E-03
|
|
|
|
|
O -0.525081E-04 0.192517E-03 0.214861E-03
|
|
|
|
|
O -0.926037E-04 -0.134303E-03 0.154483E-03
|
|
|
|
|
O -0.924736E-04 -0.134133E-03 0.153711E-03
|
|
|
|
|
O 0.147510E-03 -0.540860E-04 0.702801E-04
|
|
|
|
|
O 0.147962E-03 -0.545874E-04 0.716941E-04
|
|
|
|
|
Si 0.545325E-04 0.218844E-05 -0.246657E-06
|
|
|
|
|
Si 0.556496E-04 0.100628E-05 -0.496114E-06
|
|
|
|
|
Si -0.296212E-04 0.152183E-04 -0.300398E-04
|
|
|
|
|
Si -0.298372E-04 0.167215E-04 -0.297110E-04
|
|
|
|
|
Si -0.302721E-04 -0.143347E-04 0.291256E-04
|
|
|
|
|
Si -0.297753E-04 -0.146548E-04 0.300466E-04
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Partial temperatures (for each ionic specie)
|
|
|
|
|
Species Temp (K) Mean Square Displacement (a.u.)
|
2011-02-02 17:33:05 +08:00
|
|
|
1 169.41 0.0316
|
|
|
|
|
2 12.64 0.0228
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
2011-02-02 17:33:05 +08:00
|
|
|
80 0.00146 1427.4 117.2 -212.02724 -212.02226 -211.99190 -211.97701 0.0017 0.4268 -0.0004 -0.2169
|
|
|
|
|
Delta V(G=0): 0.205994Ry, 5.605380eV
|
|
|
|
|
81 0.00147 1402.0 119.7 -212.02783 -212.02285 -211.99264 -211.97701 0.0018 0.4481 -0.0004 -0.2220
|
|
|
|
|
Delta V(G=0): 0.206207Ry, 5.611165eV
|
|
|
|
|
82 0.00149 1374.2 122.1 -212.02839 -212.02342 -211.99339 -211.97701 0.0018 0.4699 -0.0004 -0.2271
|
|
|
|
|
Delta V(G=0): 0.206418Ry, 5.616931eV
|
|
|
|
|
83 0.00151 1344.1 124.5 -212.02892 -212.02396 -211.99415 -211.97702 0.0019 0.4922 -0.0004 -0.2323
|
|
|
|
|
Delta V(G=0): 0.206629Ry, 5.622675eV
|
|
|
|
|
84 0.00153 1312.1 126.9 -212.02942 -212.02446 -211.99491 -211.97703 0.0019 0.5151 -0.0004 -0.2375
|
|
|
|
|
Delta V(G=0): 0.206839Ry, 5.628389eV
|
|
|
|
|
85 0.00155 1278.4 129.3 -212.02988 -212.02492 -211.99565 -211.97703 0.0020 0.5385 -0.0004 -0.2428
|
|
|
|
|
Delta V(G=0): 0.207048Ry, 5.634069eV
|
|
|
|
|
86 0.00156 1243.2 131.7 -212.03031 -212.02536 -211.99638 -211.97703 0.0020 0.5623 -0.0004 -0.2481
|
|
|
|
|
Delta V(G=0): 0.207255Ry, 5.639709eV
|
|
|
|
|
87 0.00157 1206.5 134.1 -212.03070 -212.02576 -211.99709 -211.97703 0.0020 0.5867 -0.0004 -0.2534
|
|
|
|
|
Delta V(G=0): 0.207461Ry, 5.645304eV
|
|
|
|
|
88 0.00158 1168.7 136.5 -212.03106 -212.02611 -211.99779 -211.97703 0.0021 0.6115 -0.0005 -0.2588
|
|
|
|
|
Delta V(G=0): 0.207665Ry, 5.650848eV
|
|
|
|
|
89 0.00159 1129.9 138.8 -212.03138 -212.02644 -211.99847 -211.97703 0.0021 0.6368 -0.0005 -0.2643
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
* Physical Quantities at step: 90
|
2011-02-02 17:33:05 +08:00
|
|
|
Delta V(G=0): 0.207867Ry, 5.656337eV
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
from rhoofr: total integrated electronic density
|
|
|
|
|
in g-space = 96.000000 in r-space = 96.000000
|
|
|
|
|
|
|
|
|
|
|
2011-02-02 17:33:05 +08:00
|
|
|
total energy = -212.03165 Hartree a.u.
|
|
|
|
|
kinetic energy = 94.69258 Hartree a.u.
|
|
|
|
|
electrostatic energy = -198.33255 Hartree a.u.
|
|
|
|
|
esr = 0.43194 Hartree a.u.
|
2009-09-06 05:59:09 +08:00
|
|
|
eself = 210.64152 Hartree a.u.
|
2011-02-02 17:33:05 +08:00
|
|
|
pseudopotential energy = -96.43966 Hartree a.u.
|
|
|
|
|
n-l pseudopotential energy = 36.63145 Hartree a.u.
|
|
|
|
|
exchange-correlation energy = -48.58348 Hartree a.u.
|
2009-09-06 05:59:09 +08:00
|
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
|
|
2011-02-02 17:33:05 +08:00
|
|
|
-23.49 -22.90 -22.69 -22.11 -22.05 -21.83 -21.63 -21.57 -21.55 -21.49
|
|
|
|
|
-21.40 -21.34 -11.28 -11.17 -10.91 -10.44 -8.82 -8.62 -8.41 -8.28
|
|
|
|
|
-8.20 -8.11 -8.06 -7.27 -6.05 -6.05 -6.05 -5.90 -5.78 -5.43
|
|
|
|
|
-5.36 -5.08 -4.97 -4.62 -4.58 -4.18 -4.14 -4.04 -4.01 -3.87
|
|
|
|
|
-3.82 -3.78 -3.66 -3.32 -3.04 -2.95 -2.87 -2.69
|
2009-09-06 05:59:09 +08:00
|
|
|
|
2011-02-02 17:33:05 +08:00
|
|
|
Allocated memory (kb) = 94232
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
CELL_PARAMETERS
|
2011-02-02 17:33:05 +08:00
|
|
|
9.40985319 0.00007403 -0.00008430
|
|
|
|
|
0.00013392 16.06663355 -0.06061218
|
|
|
|
|
-0.00009599 -0.03861271 9.59698653
|
2009-09-06 05:59:09 +08:00
|
|
|
|
2011-02-02 17:33:05 +08:00
|
|
|
System Density [g/cm^3] : 2.7805
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
|
2011-02-02 17:33:05 +08:00
|
|
|
Center of mass square displacement (a.u.): 0.082637
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
Total stress (GPa)
|
2011-02-02 17:33:05 +08:00
|
|
|
-3.77656329 -0.01499297 -0.00682367
|
|
|
|
|
-0.01499297 0.47952532 -1.03567637
|
|
|
|
|
-0.00682366 -1.03567637 -4.23376356
|
2009-09-06 05:59:09 +08:00
|
|
|
ATOMIC_POSITIONS
|
2011-02-02 17:33:05 +08:00
|
|
|
O 0.318063E+01 0.148926E+02 0.104650E+01
|
|
|
|
|
O 0.788507E+01 0.685952E+01 0.106566E+01
|
|
|
|
|
O 0.219452E+01 0.599576E+01 0.438978E+01
|
|
|
|
|
O 0.690016E+01 0.140299E+02 0.437086E+01
|
|
|
|
|
O 0.398096E+01 0.110775E+02 0.724375E+01
|
|
|
|
|
O 0.868586E+01 0.304349E+01 0.726382E+01
|
|
|
|
|
O 0.397953E+01 0.488715E+01 0.871349E+01
|
|
|
|
|
O 0.868465E+01 0.129204E+02 0.869473E+01
|
|
|
|
|
O 0.318009E+01 0.113241E+01 0.531448E+01
|
|
|
|
|
O 0.788548E+01 0.916647E+01 0.529534E+01
|
|
|
|
|
O 0.219550E+01 0.100289E+02 0.196720E+01
|
|
|
|
|
O 0.690005E+01 0.199603E+01 0.198676E+01
|
|
|
|
|
Si 0.308368E+00 0.801301E+01 0.317952E+01
|
|
|
|
|
Si 0.501337E+01 -0.204030E-01 0.319913E+01
|
|
|
|
|
Si 0.214765E+01 0.122634E+02 -0.776051E-01
|
|
|
|
|
Si 0.685252E+01 0.423028E+01 -0.584656E-01
|
|
|
|
|
Si 0.214689E+01 0.376102E+01 0.643680E+01
|
|
|
|
|
Si 0.685234E+01 0.117950E+02 0.641734E+01
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
ATOMIC_VELOCITIES
|
2011-02-02 17:33:05 +08:00
|
|
|
O -0.108828E-03 0.145950E-03 -0.183387E-03
|
|
|
|
|
O -0.109038E-03 0.144756E-03 -0.184824E-03
|
|
|
|
|
O 0.167376E-03 0.411045E-04 -0.668046E-04
|
|
|
|
|
O 0.166054E-03 0.431331E-04 -0.685545E-04
|
|
|
|
|
O -0.580053E-04 -0.197150E-03 -0.229590E-03
|
|
|
|
|
O -0.576022E-04 -0.196429E-03 -0.228971E-03
|
|
|
|
|
O -0.601922E-04 0.197272E-03 0.226825E-03
|
|
|
|
|
O -0.602781E-04 0.197362E-03 0.227900E-03
|
|
|
|
|
O -0.106042E-03 -0.148020E-03 0.185565E-03
|
|
|
|
|
O -0.105610E-03 -0.148145E-03 0.184361E-03
|
|
|
|
|
O 0.163644E-03 -0.484977E-04 0.686128E-04
|
|
|
|
|
O 0.163942E-03 -0.491859E-04 0.701768E-04
|
|
|
|
|
Si 0.744561E-04 0.267581E-05 -0.801445E-07
|
|
|
|
|
Si 0.757530E-04 0.148258E-05 -0.647302E-06
|
|
|
|
|
Si -0.367095E-04 0.195955E-04 -0.424256E-04
|
|
|
|
|
Si -0.372275E-04 0.212491E-04 -0.418720E-04
|
|
|
|
|
Si -0.369881E-04 -0.171236E-04 0.414847E-04
|
|
|
|
|
Si -0.366674E-04 -0.176799E-04 0.427920E-04
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Partial temperatures (for each ionic specie)
|
|
|
|
|
Species Temp (K) Mean Square Displacement (a.u.)
|
2011-02-02 17:33:05 +08:00
|
|
|
1 200.22 0.0459
|
|
|
|
|
2 22.64 0.0315
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
2011-02-02 17:33:05 +08:00
|
|
|
90 0.00160 1090.4 141.0 -212.03165 -212.02672 -211.99913 -211.97701 0.0022 0.6625 -0.0005 -0.2697
|
|
|
|
|
Delta V(G=0): 0.208066Ry, 5.661767eV
|
|
|
|
|
91 0.00162 1050.3 143.2 -212.03191 -212.02698 -211.99977 -211.97701 0.0022 0.6886 -0.0005 -0.2752
|
|
|
|
|
Delta V(G=0): 0.208263Ry, 5.667133eV
|
|
|
|
|
92 0.00163 1009.9 145.4 -212.03213 -212.02721 -212.00039 -211.97700 0.0022 0.7151 -0.0005 -0.2808
|
|
|
|
|
Delta V(G=0): 0.208458Ry, 5.672432eV
|
|
|
|
|
93 0.00164 969.4 147.5 -212.03233 -212.02742 -212.00099 -211.97700 0.0023 0.7421 -0.0005 -0.2864
|
|
|
|
|
Delta V(G=0): 0.208650Ry, 5.677661eV
|
|
|
|
|
94 0.00164 928.9 149.6 -212.03250 -212.02758 -212.00156 -211.97700 0.0023 0.7694 -0.0005 -0.2920
|
|
|
|
|
Delta V(G=0): 0.208840Ry, 5.682816eV
|
|
|
|
|
95 0.00165 888.7 151.6 -212.03264 -212.02773 -212.00210 -211.97700 0.0023 0.7970 -0.0005 -0.2976
|
|
|
|
|
Delta V(G=0): 0.209026Ry, 5.687893eV
|
|
|
|
|
96 0.00166 848.9 153.6 -212.03276 -212.02786 -212.00263 -211.97700 0.0023 0.8250 -0.0005 -0.3033
|
|
|
|
|
Delta V(G=0): 0.209210Ry, 5.692891eV
|
|
|
|
|
97 0.00167 809.5 155.5 -212.03286 -212.02796 -212.00313 -211.97701 0.0024 0.8533 -0.0005 -0.3091
|
|
|
|
|
Delta V(G=0): 0.209391Ry, 5.697806eV
|
|
|
|
|
98 0.00167 770.8 157.3 -212.03293 -212.02804 -212.00360 -211.97702 0.0024 0.8819 -0.0005 -0.3148
|
|
|
|
|
Delta V(G=0): 0.209568Ry, 5.702636eV
|
|
|
|
|
99 0.00168 732.9 159.1 -212.03298 -212.02808 -212.00404 -211.97703 0.0024 0.9107 -0.0005 -0.3206
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
* Physical Quantities at step: 100
|
2011-02-02 17:33:05 +08:00
|
|
|
Delta V(G=0): 0.209742Ry, 5.707380eV
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
from rhoofr: total integrated electronic density
|
|
|
|
|
in g-space = 96.000000 in r-space = 96.000000
|
|
|
|
|
|
|
|
|
|
|
2011-02-02 17:33:05 +08:00
|
|
|
total energy = -212.03300 Hartree a.u.
|
|
|
|
|
kinetic energy = 94.67498 Hartree a.u.
|
|
|
|
|
electrostatic energy = -198.34783 Hartree a.u.
|
|
|
|
|
esr = 0.42810 Hartree a.u.
|
2009-09-06 05:59:09 +08:00
|
|
|
eself = 210.64152 Hartree a.u.
|
2011-02-02 17:33:05 +08:00
|
|
|
pseudopotential energy = -96.42259 Hartree a.u.
|
|
|
|
|
n-l pseudopotential energy = 36.64070 Hartree a.u.
|
|
|
|
|
exchange-correlation energy = -48.57826 Hartree a.u.
|
2009-09-06 05:59:09 +08:00
|
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
|
|
2011-02-02 17:33:05 +08:00
|
|
|
-23.45 -22.85 -22.63 -22.06 -21.98 -21.76 -21.59 -21.53 -21.49 -21.44
|
|
|
|
|
-21.33 -21.26 -11.19 -11.09 -10.82 -10.37 -8.73 -8.59 -8.36 -8.19
|
|
|
|
|
-8.11 -8.03 -7.99 -7.18 -6.05 -6.02 -6.01 -5.87 -5.74 -5.38
|
|
|
|
|
-5.29 -5.05 -4.93 -4.58 -4.51 -4.15 -4.09 -3.97 -3.92 -3.81
|
|
|
|
|
-3.77 -3.73 -3.67 -3.23 -2.98 -2.87 -2.80 -2.63
|
2009-09-06 05:59:09 +08:00
|
|
|
|
2011-02-02 17:33:05 +08:00
|
|
|
Allocated memory (kb) = 94232
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
CELL_PARAMETERS
|
2011-02-02 17:33:05 +08:00
|
|
|
9.41021072 -0.00002101 -0.00009917
|
|
|
|
|
-0.00002831 16.06227048 -0.07510577
|
|
|
|
|
-0.00011214 -0.04783723 9.51345995
|
2009-09-06 05:59:09 +08:00
|
|
|
|
2011-02-02 17:33:05 +08:00
|
|
|
System Density [g/cm^3] : 2.8056
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
|
2011-02-02 17:33:05 +08:00
|
|
|
Center of mass square displacement (a.u.): 0.106915
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
Total stress (GPa)
|
2011-02-02 17:33:05 +08:00
|
|
|
-3.57330353 0.00756937 -0.01188262
|
|
|
|
|
0.00756937 0.68644931 -1.14013871
|
|
|
|
|
-0.01188262 -1.14013870 -0.08277507
|
2009-09-06 05:59:09 +08:00
|
|
|
ATOMIC_POSITIONS
|
2011-02-02 17:33:05 +08:00
|
|
|
O 0.316700E+01 0.149053E+02 0.100492E+01
|
|
|
|
|
O 0.787164E+01 0.687420E+01 0.102852E+01
|
|
|
|
|
O 0.221562E+01 0.599159E+01 0.434052E+01
|
|
|
|
|
O 0.692125E+01 0.140237E+02 0.431676E+01
|
|
|
|
|
O 0.397339E+01 0.110398E+02 0.714627E+01
|
|
|
|
|
O 0.867856E+01 0.300805E+01 0.717100E+01
|
|
|
|
|
O 0.397177E+01 0.489611E+01 0.866214E+01
|
|
|
|
|
O 0.867701E+01 0.129271E+02 0.863888E+01
|
|
|
|
|
O 0.316692E+01 0.110525E+01 0.529133E+01
|
|
|
|
|
O 0.787250E+01 0.913703E+01 0.526740E+01
|
|
|
|
|
O 0.221613E+01 0.100180E+02 0.195184E+01
|
|
|
|
|
O 0.692095E+01 0.198718E+01 0.197619E+01
|
|
|
|
|
Si 0.318343E+00 0.800631E+01 0.314708E+01
|
|
|
|
|
Si 0.502373E+01 -0.251292E-01 0.317121E+01
|
|
|
|
|
Si 0.214286E+01 0.122626E+02 -0.900714E-01
|
|
|
|
|
Si 0.684786E+01 0.423181E+01 -0.662481E-01
|
|
|
|
|
Si 0.214213E+01 0.374806E+01 0.638425E+01
|
|
|
|
|
Si 0.684774E+01 0.117797E+02 0.636033E+01
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
ATOMIC_VELOCITIES
|
2011-02-02 17:33:05 +08:00
|
|
|
O -0.117660E-03 0.162009E-03 -0.210096E-03
|
|
|
|
|
O -0.117761E-03 0.161145E-03 -0.211465E-03
|
|
|
|
|
O 0.183430E-03 0.268592E-04 -0.569737E-04
|
|
|
|
|
O 0.182530E-03 0.285283E-04 -0.586433E-04
|
|
|
|
|
O -0.702667E-04 -0.194336E-03 -0.234338E-03
|
|
|
|
|
O -0.699167E-04 -0.193711E-03 -0.233844E-03
|
|
|
|
|
O -0.715689E-04 0.194296E-03 0.230837E-03
|
|
|
|
|
O -0.718008E-04 0.194362E-03 0.231964E-03
|
|
|
|
|
O -0.113972E-03 -0.164938E-03 0.211476E-03
|
|
|
|
|
O -0.113440E-03 -0.165197E-03 0.209999E-03
|
|
|
|
|
O 0.179832E-03 -0.351963E-04 0.595420E-04
|
|
|
|
|
O 0.180129E-03 -0.356384E-04 0.610968E-04
|
|
|
|
|
Si 0.918102E-04 0.254419E-05 0.253642E-06
|
|
|
|
|
Si 0.930468E-04 0.166780E-05 -0.528043E-06
|
|
|
|
|
Si -0.432311E-04 0.222241E-04 -0.552731E-04
|
|
|
|
|
Si -0.440830E-04 0.236260E-04 -0.545389E-04
|
|
|
|
|
Si -0.429834E-04 -0.185345E-04 0.544142E-04
|
|
|
|
|
Si -0.428639E-04 -0.190609E-04 0.559261E-04
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Partial temperatures (for each ionic specie)
|
|
|
|
|
Species Temp (K) Mean Square Displacement (a.u.)
|
2011-02-02 17:33:05 +08:00
|
|
|
1 223.94 0.0614
|
|
|
|
|
2 34.45 0.0391
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
|
2011-02-02 17:33:05 +08:00
|
|
|
100 0.00168 695.9 160.8 -212.03300 -212.02811 -212.00444 -211.97703 0.0024 0.9399 -0.0005 -0.3265
|
2009-09-06 05:59:09 +08:00
|
|
|
|
2011-02-02 17:33:05 +08:00
|
|
|
writing restart file: /home/giannozz/CVS/espresso2/tmp//sio2_93.save
|
|
|
|
|
restart file written in 0.068 sec.
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Averaged Physical Quantities
|
|
|
|
|
accomulated this run
|
2011-02-02 17:33:05 +08:00
|
|
|
ekinc : 0.00079 0.00079 (AU)
|
|
|
|
|
ekin : 94.62839 94.62839 (AU)
|
|
|
|
|
epot : -343.16339 -343.16339 (AU)
|
|
|
|
|
total energy : -212.00502 -212.00502 (AU)
|
|
|
|
|
temperature : 61.79616 61.79616 (K )
|
|
|
|
|
enthalpy : -211.99993 -211.99993 (AU)
|
|
|
|
|
econs : -211.98343 -211.98343 (AU)
|
|
|
|
|
pressure : -3.82284 -3.82284 (Gpa)
|
|
|
|
|
volume : 1496.34597 1496.34597 (AU)
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
initialize : 5.22s CPU 5.34s WALL ( 1 calls)
|
|
|
|
|
total_time : 53.59s CPU 53.81s WALL ( 100 calls)
|
|
|
|
|
formf : 0.58s CPU 0.58s WALL ( 101 calls)
|
|
|
|
|
rhoofr : 18.46s CPU 18.53s WALL ( 100 calls)
|
|
|
|
|
vofrho : 3.22s CPU 3.24s WALL ( 100 calls)
|
|
|
|
|
dforce : 4.69s CPU 4.71s WALL ( 2400 calls)
|
|
|
|
|
calphi : 0.28s CPU 0.29s WALL ( 100 calls)
|
|
|
|
|
ortho : 1.23s CPU 1.24s WALL ( 100 calls)
|
2010-08-30 19:50:20 +08:00
|
|
|
ortho_iter : 0.13s CPU 0.13s WALL ( 100 calls)
|
|
|
|
|
rsg : 0.07s CPU 0.07s WALL ( 100 calls)
|
2011-02-02 17:33:05 +08:00
|
|
|
rhoset : 0.13s CPU 0.13s WALL ( 100 calls)
|
2010-08-30 19:50:20 +08:00
|
|
|
updatc : 0.12s CPU 0.12s WALL ( 100 calls)
|
2011-02-02 17:33:05 +08:00
|
|
|
newd : 16.01s CPU 16.06s WALL ( 100 calls)
|
2010-08-30 19:50:20 +08:00
|
|
|
calbec : 0.12s CPU 0.12s WALL ( 101 calls)
|
2011-02-02 17:33:05 +08:00
|
|
|
prefor : 0.13s CPU 0.14s WALL ( 201 calls)
|
|
|
|
|
strucf : 0.12s 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 : 1.23s CPU 1.23s WALL ( 100 calls)
|
|
|
|
|
nlsm1 : 0.78s CPU 0.78s WALL ( 301 calls)
|
|
|
|
|
nlsm2 : 1.29s CPU 1.29s WALL ( 100 calls)
|
|
|
|
|
fft : 4.51s CPU 4.54s WALL ( 1300 calls)
|
|
|
|
|
ffts : 0.26s CPU 0.26s WALL ( 200 calls)
|
|
|
|
|
fftw : 5.11s CPU 5.11s WALL ( 7200 calls)
|
|
|
|
|
fftb : 12.03s CPU 11.99s WALL ( 29400 calls)
|
2010-08-30 19:50:20 +08:00
|
|
|
|
|
|
|
|
|
|
|
|
|
|
2011-02-02 17:33:05 +08:00
|
|
|
CP : 58.89s CPU 59.25s WALL
|
2010-08-30 19:50:20 +08:00
|
|
|
|
|
|
|
|
|
2011-02-02 17:33:05 +08:00
|
|
|
This run was terminated on: 9:53: 0 2Feb2011
|
2009-09-06 05:59:09 +08:00
|
|
|
|
|
|
|
|
=------------------------------------------------------------------------------=
|
|
|
|
|
JOB DONE.
|
|
|
|
|
=------------------------------------------------------------------------------=
|
