quantum-espresso/CPV/tests/sio2-us-lda.ref1

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Program CP v.> 4.2 starts on 2Feb2011 at 9:51:39
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 = -1 from_scratch
Number of MD Steps = 20
Print out every 20 MD Steps
Reads from unit = 90
Writes to unit = 91
MD Simulation time step = 5.00
Electronic fictitious mass (emass) = 700.00
emass cut-off = 3.00
Simulation Cell Parameters (from input)
external pressure = 0.00 [KBar]
wmass (calculated) = 49868.25 [AU]
ibrav = 8
alat = 9.28990000
a1 = 9.28990000 0.00000000 0.00000000
a2 = 0.00000000 16.09066419 0.00000000
a3 = 0.00000000 0.00000000 10.21470954
b1 = 0.10764379 0.00000000 0.00000000
b2 = 0.00000000 0.06214784 0.00000000
b3 = 0.00000000 0.00000000 0.09789804
omega = 1526.90153773
Energy Cut-offs
---------------
Ecutwfc = 20.0 Ry, Ecutrho = 150.0 Ry, Ecuts = 80.0 Ry
Gcutwfc = 6.6 , Gcutrho = 18.1 Gcuts = 13.2
modified kinetic energy functional, with parameters:
ecutz = 150.0000 ecsig = 2.0000 ecfix = 16.00
NOTA BENE: refg, mmx = 0.050000 6000
Eigenvalues calculated without the kinetic term contribution
Orthog. with lagrange multipliers : eps = 0.10E-07, max = 20
verlet algorithm for electron dynamics
with friction frice = 0.2000 , grease = 1.0000
Electron dynamics : the temperature is not controlled
initial random displacement of el. coordinates with amplitude= 0.010000
Electronic states
-----------------
Number of Electron = 96, of States = 48
Occupation numbers :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
Exchange and correlations functionals
-------------------------------------
Using Local Density Approximation with
Exchange functional: SLATER
Correlation functional: PERDEW AND ZUNGER
Exchange-correlation = SLA PZ NOGX NOGC (1100)
EXX-fraction = 0.00
Ions Simulation Parameters
--------------------------
Ions are not allowed to move
Ionic position (from input)
sorted by specie, and converted to real a.u. coordinates
Species 1 atoms = 12 mass = 29166.22 (a.u.), 16.00 (amu) rcmax = 1.00 (a.u.)
3.188294 14.832370 1.228830
7.832315 6.787040 1.228830
2.074435 5.995380 4.737583
6.720314 14.042319 4.737583
3.963071 11.269898 7.878606
8.608021 3.222959 7.878606
3.963071 4.819153 9.146251
8.608021 12.864483 9.146251
3.187365 1.256681 5.580296
7.833244 9.302011 5.580296
2.075364 10.092062 2.073586
6.719385 2.046732 2.073586
Species 2 atoms = 6 mass = 51040.88 (a.u.), 28.00 (amu) rcmax = 1.00 (a.u.)
0.288916 8.045330 3.404563
4.933866 0.000000 3.404563
2.133890 12.277174 -0.041880
6.778840 4.231844 -0.041880
2.133890 3.813486 6.852027
6.778840 11.858816 6.852027
Ionic position read from input file
Cell Dynamics Parameters (from STDIN)
-------------------------------------
Starting cell generated from CELLDM
Constant VOLUME Molecular dynamics
cell parameters are not allowed to move
Verbosity: iprsta = 2
Simulation dimensions initialization
------------------------------------
unit vectors of full simulation cell
in real space: in reciprocal space (units 2pi/alat):
1 9.2899 0.0000 0.0000 1.0000 0.0000 0.0000
2 0.0000 16.0907 0.0000 0.0000 0.5773 0.0000
3 0.0000 0.0000 10.2147 0.0000 0.0000 0.9095
Stick Mesh
----------
nst = 892, nstw = 120, nsts = 476
n.st n.stw n.sts n.g n.gw n.gs
min 1783 239 951 47285 2305 18431
max 1783 239 951 47285 2305 18431
1783 239 951 47285 2305 18431
Real Mesh
---------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
40 64 40 40 64 40 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 40 64 40
Local number of cell to store the grid ( nrxx ) = 102400
Number of x-y planes for each processors:
nr3l = 40
Smooth Real Mesh
----------------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
27 45 30 27 45 30 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 27 45 30
Local number of cell to store the grid ( nrxx ) = 36450
Number of x-y planes for each processors:
nr3sl = 30
Small Box Real Mesh
-------------------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
24 24 24 24 24 24 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 24 24 24
Local number of cell to store the grid ( nrxx ) = 13824
unit vectors of box grid cell
in real space: in reciprocal space:
5.5739 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 6.0340 0.0000 0.0000 0.9238 0.0000
0.0000 0.0000 6.1288 0.0000 0.0000 0.9095
Reciprocal Space Mesh
---------------------
Large Mesh
Global(ngm_g) MinLocal MaxLocal Average
23643 23643 23643 23643.00
Smooth Mesh
Global(ngms_g) MinLocal MaxLocal Average
9216 9216 9216 9216.00
Wave function Mesh
Global(ngw_g) MinLocal MaxLocal Average
1153 1153 1153 1153.00
Small box Mesh
ngb = 3183 not distributed to processors
System geometry initialization
------------------------------
Scaled positions from standard input
O 0.343200E+00 0.921800E+00 0.120300E+00
O 0.843100E+00 0.421800E+00 0.120300E+00
O 0.223300E+00 0.372600E+00 0.463800E+00
O 0.723400E+00 0.872700E+00 0.463800E+00
O 0.426600E+00 0.700400E+00 0.771300E+00
O 0.926600E+00 0.200300E+00 0.771300E+00
O 0.426600E+00 0.299500E+00 0.895400E+00
O 0.926600E+00 0.799500E+00 0.895400E+00
O 0.343100E+00 0.781000E-01 0.546300E+00
O 0.843200E+00 0.578100E+00 0.546300E+00
O 0.223400E+00 0.627200E+00 0.203000E+00
O 0.723300E+00 0.127200E+00 0.203000E+00
Si 0.311000E-01 0.500000E+00 0.333300E+00
Si 0.531100E+00 0.000000E+00 0.333300E+00
Si 0.229700E+00 0.763000E+00 -0.410000E-02
Si 0.729700E+00 0.263000E+00 -0.410000E-02
Si 0.229700E+00 0.237000E+00 0.670800E+00
Si 0.729700E+00 0.737000E+00 0.670800E+00
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
Wave Initialization: random initial wave-functions
Occupation number from init
nbnd = 48
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
formf: eself= 210.64152
formf: vps(g=0)= -0.0099256 rhops(g=0)= -0.0039295
formf: sum_g vps(g)= -2.2959144 sum_g rhops(g)= -0.5407261
formf: vps(g=0)= -0.0098400 rhops(g=0)= -0.0026197
formf: sum_g vps(g)= -2.3753533 sum_g rhops(g)= -0.3604841
Delta V(G=0): 0.197519Ry, 5.374775eV
from rhoofr: total integrated electronic density
in g-space = 96.000000 in r-space = 96.000000
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1 9.20240 0.0 0.0 52.34045 52.34045 52.34045 61.54286 0.0000 0.0000 0.0000 0.0000
2 22.75324 0.0 0.0 25.50659 25.50659 25.50659 48.25983 0.0000 0.0000 0.0000 0.0000
3 35.31178 0.0 0.0 -11.06622 -11.06622 -11.06622 24.24556 0.0000 0.0000 0.0000 0.0000
4 43.01835 0.0 0.0 -50.98428 -50.98428 -50.98428 -7.96593 0.0000 0.0000 0.0000 0.0000
5 44.50303 0.0 0.0 -88.12768 -88.12768 -88.12768 -43.62465 0.0000 0.0000 0.0000 0.0000
6 40.66587 0.0 0.0 -118.60787 -118.60787 -118.60787 -77.94200 0.0000 0.0000 0.0000 0.0000
7 33.79277 0.0 0.0 -141.43394 -141.43394 -141.43394 -107.64117 0.0000 0.0000 0.0000 0.0000
8 26.21847 0.0 0.0 -157.61215 -157.61215 -157.61215 -131.39367 0.0000 0.0000 0.0000 0.0000
9 19.48386 0.0 0.0 -168.87768 -168.87768 -168.87768 -149.39382 0.0000 0.0000 0.0000 0.0000
10 14.22276 0.0 0.0 -176.86405 -176.86405 -176.86405 -162.64129 0.0000 0.0000 0.0000 0.0000
11 10.43957 0.0 0.0 -182.77843 -182.77843 -182.77843 -172.33886 0.0000 0.0000 0.0000 0.0000
12 7.84017 0.0 0.0 -187.38443 -187.38443 -187.38443 -179.54426 0.0000 0.0000 0.0000 0.0000
13 6.06750 0.0 0.0 -191.11159 -191.11159 -191.11159 -185.04408 0.0000 0.0000 0.0000 0.0000
14 4.82241 0.0 0.0 -194.18502 -194.18502 -194.18502 -189.36261 0.0000 0.0000 0.0000 0.0000
15 3.90000 0.0 0.0 -196.72736 -196.72736 -196.72736 -192.82735 0.0000 0.0000 0.0000 0.0000
16 3.17983 0.0 0.0 -198.82088 -198.82088 -198.82088 -195.64105 0.0000 0.0000 0.0000 0.0000
17 2.59911 0.0 0.0 -200.53631 -200.53631 -200.53631 -197.93720 0.0000 0.0000 0.0000 0.0000
18 2.12669 0.0 0.0 -201.94074 -201.94074 -201.94074 -199.81405 0.0000 0.0000 0.0000 0.0000
19 1.74493 0.0 0.0 -203.09614 -203.09614 -203.09614 -201.35121 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 20
from rhoofr: total integrated electronic density
in g-space = 96.000000 in r-space = 96.000000
total energy = -204.05590 Hartree a.u.
kinetic energy = 101.25083 Hartree a.u.
electrostatic energy = -198.76234 Hartree a.u.
esr = 0.42693 Hartree a.u.
eself = 210.64152 Hartree a.u.
pseudopotential energy = -96.58787 Hartree a.u.
n-l pseudopotential energy = 37.89083 Hartree a.u.
exchange-correlation energy = -47.84736 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-25.22 -24.63 -24.35 -23.92 -23.87 -23.44 -23.14 -22.74 -22.28 -22.11
-21.81 -21.10 -12.21 -11.73 -11.32 -10.95 -9.50 -9.43 -8.97 -8.84
-8.68 -8.30 -8.16 -7.44 -7.04 -6.82 -6.62 -6.53 -6.16 -5.80
-5.44 -5.23 -4.95 -4.91 -4.80 -4.36 -4.11 -3.57 -3.18 -2.61
-2.09 -1.30 -0.50 2.81 4.52 7.41 9.43 10.11
Allocated memory (kb) = 25984
CELL_PARAMETERS
9.28990000 0.00000000 0.00000000
0.00000000 16.09066419 0.00000000
0.00000000 0.00000000 10.21470954
System Density [g/cm^3] : 2.6421
Center of mass square displacement (a.u.): 0.000000
ATOMIC_POSITIONS
O 0.318829E+01 0.148324E+02 0.122883E+01
O 0.783231E+01 0.678704E+01 0.122883E+01
O 0.207443E+01 0.599538E+01 0.473758E+01
O 0.672031E+01 0.140423E+02 0.473758E+01
O 0.396307E+01 0.112699E+02 0.787861E+01
O 0.860802E+01 0.322296E+01 0.787861E+01
O 0.396307E+01 0.481915E+01 0.914625E+01
O 0.860802E+01 0.128645E+02 0.914625E+01
O 0.318736E+01 0.125668E+01 0.558030E+01
O 0.783324E+01 0.930201E+01 0.558030E+01
O 0.207536E+01 0.100921E+02 0.207359E+01
O 0.671938E+01 0.204673E+01 0.207359E+01
Si 0.288916E+00 0.804533E+01 0.340456E+01
Si 0.493387E+01 0.000000E+00 0.340456E+01
Si 0.213389E+01 0.122772E+02 -0.418803E-01
Si 0.677884E+01 0.423184E+01 -0.418803E-01
Si 0.213389E+01 0.381349E+01 0.685203E+01
Si 0.677884E+01 0.118588E+02 0.685203E+01
ATOMIC_VELOCITIES
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
O 0.000000E+00 0.000000E+00 0.000000E+00
Si 0.000000E+00 0.000000E+00 0.000000E+00
Si 0.000000E+00 0.000000E+00 0.000000E+00
Si 0.000000E+00 0.000000E+00 0.000000E+00
Si 0.000000E+00 0.000000E+00 0.000000E+00
Si 0.000000E+00 0.000000E+00 0.000000E+00
Si 0.000000E+00 0.000000E+00 0.000000E+00
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.00 0.0000
2 0.00 0.0000
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
20 1.44006 0.0 0.0 -204.05590 -204.05590 -204.05590 -202.61584 0.0000 0.0000 0.0000 0.0000
writing restart file: /home/giannozz/CVS/espresso2/tmp//sio2_91.save
restart file written in 0.068 sec.
Averaged Physical Quantities
accomulated this run
ekinc : 16.66664 16.66664 (AU)
ekin : 136.79444 136.79444 (AU)
epot : -309.64367 -309.64367 (AU)
total energy : -139.81818 -139.81818 (AU)
temperature : 0.00000 0.00000 (K )
enthalpy : -139.81818 -139.81818 (AU)
econs : -139.81818 -139.81818 (AU)
pressure : 0.00000 0.00000 (Gpa)
volume : 1526.90154 1526.90154 (AU)
initialize : 2.91s CPU 2.95s WALL ( 1 calls)
total_time : 5.05s CPU 5.10s WALL ( 20 calls)
formf : 0.10s CPU 0.10s WALL ( 1 calls)
rhoofr : 0.83s CPU 0.86s WALL ( 21 calls)
vofrho : 0.47s CPU 0.48s WALL ( 21 calls)
dforce : 0.98s CPU 0.99s WALL ( 504 calls)
calphi : 0.06s CPU 0.06s WALL ( 21 calls)
ortho : 0.25s CPU 0.26s WALL ( 21 calls)
ortho_iter : 0.03s CPU 0.03s WALL ( 21 calls)
rsg : 0.02s CPU 0.02s WALL ( 21 calls)
rhoset : 0.02s CPU 0.03s WALL ( 21 calls)
updatc : 0.02s CPU 0.03s WALL ( 21 calls)
gram : 0.02s CPU 0.02s WALL ( 1 calls)
newd : 2.61s CPU 2.62s WALL ( 21 calls)
calbec : 0.03s CPU 0.03s WALL ( 22 calls)
prefor : 0.02s CPU 0.01s WALL ( 21 calls)
strucf : 0.00s CPU 0.00s WALL ( 1 calls)
rhov : 0.27s CPU 0.28s WALL ( 21 calls)
nlsm1 : 0.16s CPU 0.16s WALL ( 64 calls)
fft : 0.30s CPU 0.30s WALL ( 84 calls)
ffts : 0.05s CPU 0.06s WALL ( 42 calls)
fftw : 1.11s CPU 1.08s WALL ( 1512 calls)
fftb : 1.92s CPU 1.92s WALL ( 4662 calls)
CP : 8.04s CPU 8.15s WALL
This run was terminated on: 9:51:47 2Feb2011
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JOB DONE.
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