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=------------------------------------------------------------------------------=
CP: variable-cell Car-Parrinello molecular dynamics
using norm-conserving and ultrasoft Vanderbilt pseudopotentials
Version: 4.1 - Sat Sep 5 14:39:25 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: 18: 1:59 5Sep2009
Serial Build
Job Title: Water Molecule
Atomic Pseudopotentials Parameters
----------------------------------
Reading pseudopotential for specie # 1 from file :
/scratch_local/acv0/espresso-serial/pseudo/O.blyp-mt.UPF
file type is 20: UPF
Reading pseudopotential for specie # 2 from file :
/scratch_local/acv0/espresso-serial/pseudo/H.blyp-vbc.UPF
file type is 20: UPF
Main Simulation Parameters (from input)
---------------------------------------
Restart Mode = 1 restart
Number of MD Steps = 50
Print out every 10 MD Steps
Reads from unit = 51
Writes to unit = 51
MD Simulation time step = 5.00
Electronic fictitious mass (emass) = 400.00
emass cut-off = 2.50
Simulation Cell Parameters (from input)
external pressure = 0.00 [GPa]
wmass (calculated) = 2493.41 [AU]
ibrav = 14
alat = 12.00000000
a1 = 12.00000000 0.00000000 0.00000000
a2 = 0.00000000 12.00000000 0.00000000
a3 = 0.00000000 0.00000000 12.00000000
b1 = 0.08333333 0.00000000 0.00000000
b2 = 0.00000000 0.08333333 0.00000000
b3 = 0.00000000 0.00000000 0.08333333
omega = 1728.00000000
Energy Cut-offs
---------------
Ecutwfc = 80.0 Ry, Ecutrho = 320.0 Ry, Ecuts = 320.0 Ry
Gcutwfc = 17.1 , Gcutrho = 34.2 Gcuts = 34.2
NOTA BENE: refg, mmx = 0.050000 12800
Eigenvalues calculated without the kinetic term contribution
Orthog. with lagrange multipliers : eps = 0.10E-07, max = 20
verlet algorithm for electron dynamics
with friction frice = 0.2000 , grease = 1.0000
Electron dynamics : the temperature is not controlled
Electronic states
-----------------
Number of Electron = 8, of States = 4
Occupation numbers :
2.00 2.00 2.00 2.00
Exchange and correlations functionals
-------------------------------------
Using Local Density Approximation with
Exchange functional: SLATER
Correlation functional: LEE, YANG, AND PARR
Using Generalized Gradient Corrections with
Exchange functional: BECKE
Correlation functional: PERDEW AND WANG
Exchange-correlation = SLA LYP B88 BLYP (1313)
Ions Simulation Parameters
--------------------------
Ions are not allowed to move
Initial random displacement of ionic coordinates
specie amplitude
2 0.200000
Ionic position (from input)
sorted by specie, and converted to real a.u. coordinates
Species 1 atoms = 1 mass = 29166.22 (a.u.), 16.00 (amu) rcmax = 0.80 (a.u.)
0.009900 0.009900 0.000000
Species 2 atoms = 2 mass = 1822.89 (a.u.), 1.00 (amu) rcmax = 0.80 (a.u.)
1.832500 -0.224300 -0.000100
-0.224300 1.832500 0.000200
Ionic position will be re-read from restart file
Cell Dynamics Parameters (from STDIN)
-------------------------------------
internal stress tensor calculated
Starting cell generated from CELLDM
Cell parameters will be re-read from restart file
Constant VOLUME Molecular dynamics
cell parameters are not allowed to move
Verbosity: iprsta = 2
Simulation dimensions initialization
------------------------------------
unit vectors of full simulation cell
in real space: in reciprocal space (units 2pi/alat):
1 12.0000 0.0000 0.0000 1.0000 0.0000 0.0000
2 0.0000 12.0000 0.0000 0.0000 1.0000 0.0000
3 0.0000 0.0000 12.0000 0.0000 0.0000 1.0000
Stick Mesh
----------
nst = 1837, nstw = 459, nsts = 1837
n.st n.stw n.sts n.g n.gw n.gs
min 3673 917 3673 167037 20815 167037
max 3673 917 3673 167037 20815 167037
3673 917 3673 167037 20815 167037
Real Mesh
---------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
72 72 72 72 72 72 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 72 72 72
Local number of cell to store the grid ( nnrx ) = 373248
Number of x-y planes for each processors:
nr3l = 72
Smooth Real Mesh
----------------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
72 72 72 72 72 72 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 72 72 72
Local number of cell to store the grid ( nnrx ) = 373248
Number of x-y planes for each processors:
nr3sl = 72
Reciprocal Space Mesh
---------------------
Large Mesh
Global(ngmt) MinLocal MaxLocal Average
83519 83519 83519 83519.00
Smooth Mesh
Global(ngst) MinLocal MaxLocal Average
83519 83519 83519 83519.00
Wave function Mesh
Global(ngwt) MinLocal MaxLocal Average
10408 10408 10408 10408.00
System geometry initialization
------------------------------
Scaled positions from standard input
O 0.825000E-03 0.825000E-03 0.000000E+00
H 0.152708E+00 -0.186917E-01 -0.833333E-05
H -0.186917E-01 0.152708E+00 0.166667E-04
Position components with 0 are kept fixed
ia x y z
1 0 0 0
2 1 1 1
3 1 1 1
ibrav = 14 cell parameters
12.00000 0.00000 0.00000
0.00000 12.00000 0.00000
0.00000 0.00000 12.00000
Pseudopotentials initialization
-------------------------------
Common initialization
Specie: 1
1 indv= 1 ang. mom= 0
dion
0.2253
Specie: 2
dion
Short Legend and Physical Units in the Output
---------------------------------------------
NFI [int] - step index
EKINC [HARTREE A.U.] - kinetic energy of the fictitious electronic dynamics
TEMPH [K] - Temperature of the fictitious cell dynamics
TEMP [K] - Ionic temperature
ETOT [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian)
ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V )
ECONS [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell
ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian
reading restart file: /scratch_local/acv0/espresso-serial/tmp//h2o_51.save
restart file read in 0.036 sec.
nprint_nfi= -2
nprint_nfi= 100
Randomization of SCALED ionic coordinates
Species 2 atoms = 2
Old Positions New Positions
0.152708 -0.018692 -0.000008 0.145814 -0.025586 -0.006903
-0.018692 0.152708 0.000017 -0.026230 0.145170 -0.007522
formf: eself= 18.94976
formf: vps(g=0)= -0.0063239 rhops(g=0)= -0.0034722
formf: sum_g vps(g)= -4.3546661 sum_g rhops(g)= -1.0540044
formf: vps(g=0)= -0.0011896 rhops(g=0)= -0.0005787
formf: sum_g vps(g)= -2.5239226 sum_g rhops(g)= -0.1756674
Delta V(G=0): 0.009308Ry, 0.253295eV
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
101 0.00115 0.0 0.0 -17.15032 -17.15032 -17.15032 -17.14916 0.0000 0.0000 0.0000 0.0000
102 0.00394 0.0 0.0 -17.15554 -17.15554 -17.15554 -17.15160 0.0000 0.0000 0.0000 0.0000
103 0.00629 0.0 0.0 -17.16239 -17.16239 -17.16239 -17.15610 0.0000 0.0000 0.0000 0.0000
104 0.00676 0.0 0.0 -17.16831 -17.16831 -17.16831 -17.16154 0.0000 0.0000 0.0000 0.0000
105 0.00569 0.0 0.0 -17.17225 -17.17225 -17.17225 -17.16656 0.0000 0.0000 0.0000 0.0000
106 0.00397 0.0 0.0 -17.17432 -17.17432 -17.17432 -17.17035 0.0000 0.0000 0.0000 0.0000
107 0.00235 0.0 0.0 -17.17514 -17.17514 -17.17514 -17.17279 0.0000 0.0000 0.0000 0.0000
108 0.00119 0.0 0.0 -17.17531 -17.17531 -17.17531 -17.17412 0.0000 0.0000 0.0000 0.0000
109 0.00052 0.0 0.0 -17.17528 -17.17528 -17.17528 -17.17476 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 110
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.17526 Hartree a.u.
kinetic energy = 12.75331 Hartree a.u.
electrostatic energy = -18.16192 Hartree a.u.
esr = 0.18441 Hartree a.u.
eself = 18.94976 Hartree a.u.
pseudopotential energy = -9.47047 Hartree a.u.
n-l pseudopotential energy = 1.94464 Hartree a.u.
exchange-correlation energy = -4.24080 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-25.00 -13.31 -8.64 -6.95
Allocated memory (kb) = 85116
CELL_PARAMETERS
12.00000000 0.00000000 0.00000000
0.00000000 12.00000000 0.00000000
0.00000000 0.00000000 12.00000000
System Density [g/cm^3] : 0.1167
Center of mass square displacement (a.u.): 0.000278
Total stress (GPa)
0.83015233 0.23044215 0.08497204
0.23044215 0.93395157 0.09267555
0.08497204 0.09267555 0.16354741
ATOMIC_POSITIONS
O 0.990000E-02 0.990000E-02 0.000000E+00
H 0.174976E+01 -0.307036E+00 -0.828362E-01
H -0.314765E+00 0.174203E+01 -0.902653E-01
ATOMIC_VELOCITIES
O 0.000000E+00 0.000000E+00 0.000000E+00
H 0.000000E+00 0.000000E+00 0.000000E+00
H 0.000000E+00 0.000000E+00 0.000000E+00
Forces acting on atoms (au):
O -0.364765E-01 -0.387979E-01 -0.179947E-01
H 0.225278E-01 -0.795470E-02 -0.100569E-01
H -0.936904E-02 0.254711E-01 -0.109970E-01
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.00 0.0003
2 0.00 0.0178
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
110 0.00022 0.0 0.0 -17.17526 -17.17526 -17.17526 -17.17504 0.0000 0.0000 0.0000 0.0000
111 0.00013 0.0 0.0 -17.17530 -17.17530 -17.17530 -17.17517 0.0000 0.0000 0.0000 0.0000
112 0.00012 0.0 0.0 -17.17539 -17.17539 -17.17539 -17.17527 0.0000 0.0000 0.0000 0.0000
113 0.00012 0.0 0.0 -17.17549 -17.17549 -17.17549 -17.17537 0.0000 0.0000 0.0000 0.0000
114 0.00011 0.0 0.0 -17.17558 -17.17558 -17.17558 -17.17546 0.0000 0.0000 0.0000 0.0000
115 0.00010 0.0 0.0 -17.17564 -17.17564 -17.17564 -17.17555 0.0000 0.0000 0.0000 0.0000
116 0.00007 0.0 0.0 -17.17568 -17.17568 -17.17568 -17.17561 0.0000 0.0000 0.0000 0.0000
117 0.00005 0.0 0.0 -17.17571 -17.17571 -17.17571 -17.17566 0.0000 0.0000 0.0000 0.0000
118 0.00003 0.0 0.0 -17.17572 -17.17572 -17.17572 -17.17569 0.0000 0.0000 0.0000 0.0000
119 0.00002 0.0 0.0 -17.17573 -17.17573 -17.17573 -17.17571 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 120
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.17573 Hartree a.u.
kinetic energy = 12.75026 Hartree a.u.
electrostatic energy = -18.15850 Hartree a.u.
esr = 0.18441 Hartree a.u.
eself = 18.94976 Hartree a.u.
pseudopotential energy = -9.46452 Hartree a.u.
n-l pseudopotential energy = 1.93403 Hartree a.u.
exchange-correlation energy = -4.23700 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-25.04 -13.37 -8.70 -6.98
Allocated memory (kb) = 85116
CELL_PARAMETERS
12.00000000 0.00000000 0.00000000
0.00000000 12.00000000 0.00000000
0.00000000 0.00000000 12.00000000
System Density [g/cm^3] : 0.1167
Center of mass square displacement (a.u.): 0.000278
Total stress (GPa)
0.78425149 -0.22065584 -0.07206716
-0.22065584 0.87931997 -0.08570686
-0.07206716 -0.08570686 -0.07218025
ATOMIC_POSITIONS
O 0.990000E-02 0.990000E-02 0.000000E+00
H 0.174976E+01 -0.307036E+00 -0.828362E-01
H -0.314765E+00 0.174203E+01 -0.902653E-01
ATOMIC_VELOCITIES
O 0.000000E+00 0.000000E+00 0.000000E+00
H 0.000000E+00 0.000000E+00 0.000000E+00
H 0.000000E+00 0.000000E+00 0.000000E+00
Forces acting on atoms (au):
O -0.305113E-01 -0.352013E-01 0.657866E-02
H 0.326085E-01 0.217013E-02 -0.812075E-03
H 0.142107E-02 0.363807E-01 -0.102937E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.00 0.0003
2 0.00 0.0178
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
120 0.00001 0.0 0.0 -17.17573 -17.17573 -17.17573 -17.17572 0.0000 0.0000 0.0000 0.0000
121 0.00001 0.0 0.0 -17.17574 -17.17574 -17.17574 -17.17573 0.0000 0.0000 0.0000 0.0000
122 0.00001 0.0 0.0 -17.17574 -17.17574 -17.17574 -17.17573 0.0000 0.0000 0.0000 0.0000
123 0.00000 0.0 0.0 -17.17574 -17.17574 -17.17574 -17.17574 0.0000 0.0000 0.0000 0.0000
124 0.00000 0.0 0.0 -17.17575 -17.17575 -17.17575 -17.17574 0.0000 0.0000 0.0000 0.0000
125 0.00000 0.0 0.0 -17.17575 -17.17575 -17.17575 -17.17574 0.0000 0.0000 0.0000 0.0000
126 0.00000 0.0 0.0 -17.17575 -17.17575 -17.17575 -17.17575 0.0000 0.0000 0.0000 0.0000
127 0.00000 0.0 0.0 -17.17575 -17.17575 -17.17575 -17.17575 0.0000 0.0000 0.0000 0.0000
128 0.00000 0.0 0.0 -17.17575 -17.17575 -17.17575 -17.17575 0.0000 0.0000 0.0000 0.0000
129 0.00000 0.0 0.0 -17.17575 -17.17575 -17.17575 -17.17575 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 130
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
total energy = -17.17575 Hartree a.u.
kinetic energy = 12.75162 Hartree a.u.
electrostatic energy = -18.15866 Hartree a.u.
esr = 0.18441 Hartree a.u.
eself = 18.94976 Hartree a.u.
pseudopotential energy = -9.46456 Hartree a.u.
n-l pseudopotential energy = 1.93302 Hartree a.u.
exchange-correlation energy = -4.23717 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-25.04 -13.36 -8.71 -6.97
Allocated memory (kb) = 85116
CELL_PARAMETERS
12.00000000 0.00000000 0.00000000
0.00000000 12.00000000 0.00000000
0.00000000 0.00000000 12.00000000
System Density [g/cm^3] : 0.1167
Center of mass square displacement (a.u.): 0.000278
Total stress (GPa)
0.77944913 -0.15875829 -0.04736983
-0.15875829 0.87683424 -0.05805731
-0.04736983 -0.05805731 -0.07648132
ATOMIC_POSITIONS
O 0.990000E-02 0.990000E-02 0.000000E+00
H 0.174976E+01 -0.307036E+00 -0.828362E-01
H -0.314765E+00 0.174203E+01 -0.902653E-01
ATOMIC_VELOCITIES
O 0.000000E+00 0.000000E+00 0.000000E+00
H 0.000000E+00 0.000000E+00 0.000000E+00
H 0.000000E+00 0.000000E+00 0.000000E+00
Forces acting on atoms (au):
O -0.309011E-01 -0.353066E-01 0.406072E-02
H 0.312154E-01 0.114164E-02 -0.188535E-02
H 0.333438E-03 0.348323E-01 -0.218957E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.00 0.0003
2 0.00 0.0178
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
130 0.00000 0.0 0.0 -17.17575 -17.17575 -17.17575 -17.17575 0.0000 0.0000 0.0000 0.0000
MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr)
MAIN: 0.941327D-06 0.1D-05 0.577965D-06 0.1D-03 0.000000D+00 0.1D+11
MAIN: convergence achieved for system relaxation
* Physical Quantities at step: 131
131 0.00000 0.0 0.0 -17.17575 -17.17575 -17.17575 -17.17575 0.0000 0.0000 0.0000 0.0000
MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr)
MAIN: 0.734773D-06 0.1D-05 0.499337D-06 0.1D-03 0.000000D+00 0.1D+11
MAIN: convergence achieved for system relaxation
writing restart file: /scratch_local/acv0/espresso-serial/tmp//h2o_51.save
restart file written in 0.105 sec.
Averaged Physical Quantities
accomulated this run
ekinc : 0.74700 0.00106 (AU)
ekin : 14.06283 12.72962 (AU)
epot : -30.97290 -31.84464 (AU)
total energy : -15.03815 -17.17333 (AU)
temperature : 0.00000 0.00000 (K )
enthalpy : -15.03815 -17.17333 (AU)
econs : -15.03815 -17.17333 (AU)
pressure : 19.50525 0.49586 (Gpa)
volume : 1728.00000 1728.00000 (AU)
initialize : 0.83s CPU
total_time : 34.26s CPU ( 31 calls, 1.105 s avg)
formf : 0.36s CPU
rhoofr : 5.93s CPU ( 31 calls, 0.191 s avg)
vofrho : 24.58s CPU ( 31 calls, 0.793 s avg)
dforce : 3.22s CPU ( 62 calls, 0.052 s avg)
calphi : 0.03s CPU ( 31 calls, 0.001 s avg)
ortho : 0.07s CPU ( 31 calls, 0.002 s avg)
ortho_iter : 0.00s CPU ( 31 calls, 0.000 s avg)
rsg : 0.01s CPU ( 31 calls, 0.000 s avg)
rhoset : 0.03s CPU ( 31 calls, 0.001 s avg)
updatc : 0.02s CPU ( 31 calls, 0.001 s avg)
newd : 0.00s CPU ( 31 calls, 0.000 s avg)
calbec : 0.02s CPU ( 32 calls, 0.001 s avg)
prefor : 0.01s CPU ( 32 calls, 0.000 s avg)
strucf : 0.01s CPU
nlfl : 0.00s CPU ( 31 calls, 0.000 s avg)
nlfq : 0.07s CPU ( 31 calls, 0.002 s avg)
nlsm1 : 0.02s CPU ( 94 calls, 0.000 s avg)
nlsm2 : 0.07s CPU ( 31 calls, 0.002 s avg)
fft : 8.81s CPU ( 248 calls, 0.036 s avg)
ffts : 2.22s CPU ( 62 calls, 0.036 s avg)
fftw : 3.81s CPU ( 186 calls, 0.020 s avg)
CP : 35.19s CPU time, 36.19s wall time
This run was terminated on: 18: 2:35 5Sep2009
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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