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=------------------------------------------------------------------------------=
CP: variable-cell Car-Parrinello molecular dynamics
using norm-conserving and ultrasoft Vanderbilt pseudopotentials
Version: 4.1 - Sat Jul 11 09:12:31 CEST 2009
Authors: Alfredo Pasquarello, Kari Laasonen, Andrea Trave, Roberto Car,
Paolo Giannozzi, Nicola Marzari, Carlo Cavazzoni, Guido Chiarotti,
Sandro Scandolo, Paolo Focher, Gerardo Ballabio, and others
=------------------------------------------------------------------------------=
This run was started on: 10:45:12 18Jul2009
Serial Build
Job Title: MD Simulation
Atomic Pseudopotentials Parameters
----------------------------------
Reading pseudopotential for specie # 1 from file :
/home/giannozz/espresso/espresso/pseudo/O.pz-rrkjus.UPF
file type is 20: UPF
Reading pseudopotential for specie # 2 from file :
/home/giannozz/espresso/espresso/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 [GPa]
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)
Wavefunctions will be written to file as Kohn-Sham states
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 = 1
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
PEs n.st n.stw n.sts n.g n.gw n.gs
1 1783 239 951 47285 2305 18431
0 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 ( nnrx ) = 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 ( nnrx ) = 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.
16 16 16 16 16 16 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 16 16 16
Local number of cell to store the grid ( nnrx ) = 4096
unit vectors of box grid cell
in real space: in reciprocal space:
3.7160 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 4.0227 0.0000 0.0000 0.9238 0.0000
0.0000 0.0000 4.0859 0.0000 0.0000 0.9095
Reciprocal Space Mesh
---------------------
Large Mesh
PE Global(ngmt) Local(ngm) MaxLocal(ngmx)
1 23643 23643 23643
Smooth Mesh
PE Global(ngst) Local(ngs) MaxLocal(ngsx)
1 9216 9216 9216
Wave function Mesh
PE Global(ngwt) Local(ngw) MaxLocal(ngwx)
1 1153 1153 1153
Small box Mesh
ngb = 948 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 = 8 948 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 9.20241 0.0 0.0 52.34042 52.34042 52.34042 61.54283 0.0000 0.0000 0.0000 0.0000
2 22.75326 0.0 0.0 25.50653 25.50653 25.50653 48.25979 0.0000 0.0000 0.0000 0.0000
3 35.31181 0.0 0.0 -11.06632 -11.06632 -11.06632 24.24549 0.0000 0.0000 0.0000 0.0000
4 43.01840 0.0 0.0 -50.98442 -50.98442 -50.98442 -7.96603 0.0000 0.0000 0.0000 0.0000
5 44.50308 0.0 0.0 -88.12787 -88.12787 -88.12787 -43.62479 0.0000 0.0000 0.0000 0.0000
6 40.66592 0.0 0.0 -118.60809 -118.60809 -118.60809 -77.94218 0.0000 0.0000 0.0000 0.0000
7 33.79280 0.0 0.0 -141.43418 -141.43418 -141.43418 -107.64138 0.0000 0.0000 0.0000 0.0000
8 26.21849 0.0 0.0 -157.61240 -157.61240 -157.61240 -131.39390 0.0000 0.0000 0.0000 0.0000
9 19.48387 0.0 0.0 -168.87793 -168.87793 -168.87793 -149.39406 0.0000 0.0000 0.0000 0.0000
10 14.22277 0.0 0.0 -176.86430 -176.86430 -176.86430 -162.64153 0.0000 0.0000 0.0000 0.0000
11 10.43957 0.0 0.0 -182.77868 -182.77868 -182.77868 -172.33910 0.0000 0.0000 0.0000 0.0000
12 7.84016 0.0 0.0 -187.38467 -187.38467 -187.38467 -179.54451 0.0000 0.0000 0.0000 0.0000
13 6.06750 0.0 0.0 -191.11182 -191.11182 -191.11182 -185.04432 0.0000 0.0000 0.0000 0.0000
14 4.82240 0.0 0.0 -194.18525 -194.18525 -194.18525 -189.36285 0.0000 0.0000 0.0000 0.0000
15 3.90000 0.0 0.0 -196.72758 -196.72758 -196.72758 -192.82759 0.0000 0.0000 0.0000 0.0000
16 3.17982 0.0 0.0 -198.82110 -198.82110 -198.82110 -195.64128 0.0000 0.0000 0.0000 0.0000
17 2.59910 0.0 0.0 -200.53653 -200.53653 -200.53653 -197.93743 0.0000 0.0000 0.0000 0.0000
18 2.12669 0.0 0.0 -201.94095 -201.94095 -201.94095 -199.81427 0.0000 0.0000 0.0000 0.0000
19 1.74492 0.0 0.0 -203.09635 -203.09635 -203.09635 -201.35143 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 20
20 1.44006 0.0 0.0 -204.05611 -204.05611 -204.05611 -202.61606 0.0000 0.0000 0.0000 0.0000
writing restart file: /home/giannozz/tmp//cp_91.save
restart file written in 0.084 sec.
Averaged Physical Quantities
accomulated this run
ekinc : 16.66665 16.66665 (AU)
ekin : 136.79453 136.79453 (AU)
epot : -309.64406 -309.64406 (AU)
total energy : -139.81838 -139.81838 (AU)
temperature : 0.00000 0.00000 (K )
enthalpy : -139.81838 -139.81838 (AU)
econs : -139.81838 -139.81838 (AU)
pressure : 0.00000 0.00000 (Gpa)
volume : 1526.90154 1526.90154 (AU)
initialize : 2.85s CPU
total_time : 2.51s CPU ( 20 calls, 0.125 s avg)
formf : 0.10s CPU
rhoofr : 0.56s CPU ( 21 calls, 0.027 s avg)
vofrho : 0.40s CPU ( 21 calls, 0.019 s avg)
dforce : 0.86s CPU ( 504 calls, 0.002 s avg)
calphi : 0.06s CPU ( 21 calls, 0.003 s avg)
ortho : 0.25s CPU ( 21 calls, 0.012 s avg)
ortho_iter : 0.03s CPU ( 21 calls, 0.001 s avg)
rsg : 0.01s CPU ( 21 calls, 0.000 s avg)
rhoset : 0.02s CPU ( 21 calls, 0.001 s avg)
updatc : 0.02s CPU ( 21 calls, 0.001 s avg)
gram : 0.02s CPU
newd : 0.41s CPU ( 21 calls, 0.020 s avg)
calbec : 0.03s CPU ( 22 calls, 0.001 s avg)
prefor : 0.01s CPU ( 21 calls, 0.001 s avg)
strucf : 0.00s CPU
rhov : 0.10s CPU ( 21 calls, 0.005 s avg)
nlsm1 : 0.16s CPU ( 64 calls, 0.003 s avg)
fft : 0.19s CPU ( 84 calls, 0.002 s avg)
ffts : 0.04s CPU ( 42 calls, 0.001 s avg)
fftw : 0.89s CPU ( 1512 calls, 0.001 s avg)
fftb : 0.19s CPU ( 4662 calls, 0.000 s avg)
CP : 5.45s CPU time, 5.65s wall time
This run was terminated on: 10:45:18 18Jul2009
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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