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=------------------------------------------------------------------------------=
CP: variable-cell Car-Parrinello molecular dynamics
using norm-conserving and ultrasoft Vanderbilt pseudopotentials
Version: 4.1 - Tue Jul 14 08:46:06 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: 8:52:36 14Jul2009
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
Type is NC and NONLOCAL.
Local component is ..... : 1
Non local components are : 0
Pseudo charge : 6.000
Pseudopotentials Grid : Channels = 2, Mesh = 285
point radius vloc ( vnl - vloc )
1 0.419328E-04 -0.183794E+02 0.551791E-03
71 0.138862E-02 -0.183768E+02 0.182728E-01
142 0.483426E-01 -0.175071E+02 0.635782E+00
285 0.615936E+02 -0.974127E-01 0.000000E+00
Atomic wavefunction Grid : Channels = 2, Mesh = 285
Channels occupation number : 2.0000 4.0000
point radius wavefunction
1 0.419328E-04 0.602268E-04 0.863639E-08
71 0.138862E-02 0.199444E-02 0.947092E-05
142 0.483426E-01 0.693972E-01 0.114230E-01
285 0.615936E+02 0.000000E+00 0.000000E+00
Warning XC functionals forced to be: BLYP
Reading pseudopotential for specie # 2 from file :
/scratch_local/acv0/espresso-serial/pseudo/H.blyp-vbc.UPF
file type is 20: UPF
Type is NC and LOCAL.
Local component is ..... : 0
Pseudo charge : 1.000
Pseudopotentials Grid : Channels = 1, Mesh = 243
point radius vloc ( vnl - vloc )
1 0.335463E-03 -0.647511E+01
60 0.640933E-02 -0.647310E+01
121 0.135335E+00 -0.566341E+01
243 0.603403E+02 -0.165727E-01
Atomic wavefunction Grid : Channels = 1, Mesh = 243
Channels occupation number : 1.0000
point radius wavefunction
1 0.335463E-03 0.554554E-03
60 0.640933E-02 0.105944E-01
121 0.135335E+00 0.215593E+00
243 0.603403E+02 0.000000E+00
Warning XC functionals forced to be: BLYP
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 = 0.50E-07, max = 15
Electron dynamics with newton equations
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 = BLYP (1313)
Ions Simulation Parameters
--------------------------
Ions are allowed to move
Ions dynamics with newton equations
the temperature is computed for 6 degrees of freedom
ion dynamics with fricp = 0.0000 and greasp = 1.0000
Zero initial momentum for ions
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
NOT all atoms are allowed to move
indx ..x.. ..y.. ..z..
1 F F F
Ionic temperature is not controlled
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
Potentials Parameters
---------------------
Ewald sum over 3*3*3 cells
Verbosity: iprsta = 1
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
PEs n.st n.stw n.sts n.g n.gw n.gs
1 3673 917 3673 167037 20815 167037
0 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
PE Global(ngmt) Local(ngm) MaxLocal(ngmx)
1 83519 83519 83519
Smooth Mesh
PE Global(ngst) Local(ngs) MaxLocal(ngsx)
1 83519 83519 83519
Wave function Mesh
PE Global(ngwt) Local(ngw) MaxLocal(ngwx)
1 10408 10408 10408
Estimated Sizes of the problem
------------------------------
dimension of the problem (byte/pe) : 51721784
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/tmp//h2o_mol_51.save
restart file read in 0.030 sec.
nprint_nfi= -2
nprint_nfi= 100
Electronic velocities set to zero
Occupation number from init
nbnd = 4
2.00 2.00 2.00 2.00
MD PARAMETERS READ FROM RESTART FILE
------------------------------------
Cell variables From RESTART file
Ions positions From RESTART file
Ions Velocities set to ZERO
Electronic Velocities set to ZERO
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
WARNING setting to ZERO ions, electrons and cell velocities without
setting to ZERO all velocities could generate meaningles trajectories
ESR (real part of Ewald sum) = 0.14127921D+00
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
101 0.00002 0.0 0.0 -17.17656 -17.17656 -17.17656 -17.17655 0.0000 0.0000 0.0000 0.0000
102 0.00013 0.0 0.3 -17.17668 -17.17668 -17.17668 -17.17655 0.0000 0.0000 0.0000 0.0000
103 0.00035 0.0 0.7 -17.17691 -17.17691 -17.17690 -17.17655 0.0000 0.0000 0.0000 0.0000
104 0.00064 0.0 1.2 -17.17721 -17.17721 -17.17720 -17.17655 0.0000 0.0000 0.0000 0.0000
105 0.00097 0.0 1.8 -17.17754 -17.17754 -17.17752 -17.17655 0.0000 0.0000 0.0000 0.0000
106 0.00129 0.0 2.3 -17.17787 -17.17787 -17.17784 -17.17656 0.0000 0.0000 0.0000 0.0000
107 0.00155 0.0 2.6 -17.17814 -17.17814 -17.17811 -17.17656 0.0000 0.0000 0.0000 0.0000
108 0.00173 0.0 2.8 -17.17832 -17.17832 -17.17829 -17.17656 0.0000 0.0000 0.0000 0.0000
109 0.00181 0.0 2.7 -17.17839 -17.17839 -17.17836 -17.17656 0.0000 0.0000 0.0000 0.0000
110 0.00176 0.0 2.5 -17.17834 -17.17834 -17.17832 -17.17656 0.0000 0.0000 0.0000 0.0000
111 0.00161 0.0 2.2 -17.17819 -17.17819 -17.17817 -17.17656 0.0000 0.0000 0.0000 0.0000
112 0.00137 0.0 1.8 -17.17794 -17.17794 -17.17792 -17.17655 0.0000 0.0000 0.0000 0.0000
113 0.00108 0.0 1.5 -17.17764 -17.17764 -17.17763 -17.17655 0.0000 0.0000 0.0000 0.0000
114 0.00077 0.0 1.2 -17.17733 -17.17733 -17.17732 -17.17655 0.0000 0.0000 0.0000 0.0000
115 0.00049 0.0 1.0 -17.17704 -17.17704 -17.17703 -17.17654 0.0000 0.0000 0.0000 0.0000
116 0.00027 0.0 0.9 -17.17682 -17.17682 -17.17681 -17.17654 0.0000 0.0000 0.0000 0.0000
117 0.00014 0.0 0.9 -17.17669 -17.17669 -17.17668 -17.17654 0.0000 0.0000 0.0000 0.0000
118 0.00012 0.0 1.1 -17.17667 -17.17667 -17.17666 -17.17654 0.0000 0.0000 0.0000 0.0000
119 0.00020 0.0 1.5 -17.17676 -17.17676 -17.17674 -17.17654 0.0000 0.0000 0.0000 0.0000
120 0.00037 0.0 1.9 -17.17693 -17.17693 -17.17691 -17.17654 0.0000 0.0000 0.0000 0.0000
121 0.00060 0.0 2.4 -17.17717 -17.17717 -17.17715 -17.17654 0.0000 0.0000 0.0000 0.0000
122 0.00087 0.0 3.0 -17.17745 -17.17745 -17.17742 -17.17655 0.0000 0.0000 0.0000 0.0000
123 0.00114 0.0 3.5 -17.17772 -17.17772 -17.17768 -17.17655 0.0000 0.0000 0.0000 0.0000
124 0.00136 0.0 3.9 -17.17795 -17.17795 -17.17791 -17.17655 0.0000 0.0000 0.0000 0.0000
125 0.00152 0.0 4.2 -17.17812 -17.17812 -17.17808 -17.17655 0.0000 0.0000 0.0000 0.0000
126 0.00160 0.0 4.3 -17.17820 -17.17820 -17.17816 -17.17655 0.0000 0.0000 0.0000 0.0000
127 0.00159 0.0 4.1 -17.17819 -17.17819 -17.17814 -17.17655 0.0000 0.0000 0.0000 0.0000
128 0.00149 0.0 3.7 -17.17808 -17.17808 -17.17805 -17.17655 0.0000 0.0000 0.0000 0.0000
129 0.00133 0.0 3.2 -17.17791 -17.17791 -17.17788 -17.17655 0.0000 0.0000 0.0000 0.0000
130 0.00112 0.0 2.5 -17.17769 -17.17769 -17.17767 -17.17655 0.0000 0.0000 0.0000 0.0000
131 0.00089 0.0 1.7 -17.17746 -17.17746 -17.17744 -17.17655 0.0000 0.0000 0.0000 0.0000
132 0.00067 0.0 1.1 -17.17723 -17.17723 -17.17722 -17.17655 0.0000 0.0000 0.0000 0.0000
133 0.00050 0.0 0.6 -17.17705 -17.17705 -17.17705 -17.17655 0.0000 0.0000 0.0000 0.0000
134 0.00038 0.0 0.3 -17.17694 -17.17694 -17.17693 -17.17655 0.0000 0.0000 0.0000 0.0000
135 0.00034 0.0 0.2 -17.17689 -17.17689 -17.17689 -17.17655 0.0000 0.0000 0.0000 0.0000
136 0.00037 0.0 0.4 -17.17693 -17.17693 -17.17693 -17.17655 0.0000 0.0000 0.0000 0.0000
137 0.00047 0.0 0.7 -17.17703 -17.17703 -17.17703 -17.17655 0.0000 0.0000 0.0000 0.0000
138 0.00062 0.0 1.2 -17.17719 -17.17719 -17.17718 -17.17655 0.0000 0.0000 0.0000 0.0000
139 0.00081 0.0 1.7 -17.17738 -17.17738 -17.17736 -17.17655 0.0000 0.0000 0.0000 0.0000
140 0.00099 0.0 2.1 -17.17757 -17.17757 -17.17755 -17.17656 0.0000 0.0000 0.0000 0.0000
141 0.00116 0.0 2.5 -17.17774 -17.17774 -17.17772 -17.17656 0.0000 0.0000 0.0000 0.0000
142 0.00129 0.0 2.7 -17.17787 -17.17787 -17.17785 -17.17656 0.0000 0.0000 0.0000 0.0000
143 0.00137 0.0 2.7 -17.17795 -17.17795 -17.17792 -17.17655 0.0000 0.0000 0.0000 0.0000
144 0.00138 0.0 2.6 -17.17796 -17.17796 -17.17793 -17.17655 0.0000 0.0000 0.0000 0.0000
145 0.00133 0.0 2.3 -17.17791 -17.17791 -17.17789 -17.17655 0.0000 0.0000 0.0000 0.0000
146 0.00124 0.0 2.0 -17.17781 -17.17781 -17.17779 -17.17655 0.0000 0.0000 0.0000 0.0000
147 0.00110 0.0 1.6 -17.17767 -17.17767 -17.17765 -17.17655 0.0000 0.0000 0.0000 0.0000
148 0.00095 0.0 1.2 -17.17751 -17.17751 -17.17750 -17.17654 0.0000 0.0000 0.0000 0.0000
149 0.00081 0.0 0.9 -17.17736 -17.17736 -17.17735 -17.17654 0.0000 0.0000 0.0000 0.0000
150 0.00068 0.0 0.7 -17.17723 -17.17723 -17.17722 -17.17654 0.0000 0.0000 0.0000 0.0000
writing restart file: /scratch_local/acv0/tmp//h2o_mol_51.save
restart file written in 0.107 sec.
Averaged Physical Quantities
accomulated this run
ekinc : 0.25152 0.00093 (AU)
ekin : 14.21951 12.59694 (AU)
epot : -30.81929 -31.73144 (AU)
total energy : -14.70572 -17.17750 (AU)
temperature : 0.63224 1.89672 (K )
enthalpy : -14.70572 -17.17750 (AU)
econs : -14.70572 -17.17748 (AU)
pressure : 52.83831 -0.08273 (Gpa)
volume : 1728.00000 1728.00000 (AU)
initialize : 0.79s CPU
main_loop : 34.99s CPU ( 50 calls, 0.700 s avg)
formf : 0.32s CPU
rhoofr : 7.43s CPU ( 50 calls, 0.149 s avg)
vofrho : 22.32s CPU ( 50 calls, 0.446 s avg)
dforce : 4.51s CPU ( 100 calls, 0.045 s avg)
calphi : 0.04s CPU ( 50 calls, 0.001 s avg)
ortho : 0.19s CPU ( 50 calls, 0.004 s avg)
ortho_iter : 0.00s CPU ( 50 calls, 0.000 s avg)
rsg : 0.00s CPU ( 50 calls, 0.000 s avg)
rhoset : 0.05s CPU ( 50 calls, 0.001 s avg)
updatc : 0.03s CPU ( 50 calls, 0.001 s avg)
calbec : 0.03s CPU ( 51 calls, 0.001 s avg)
prefor : 0.01s CPU ( 51 calls, 0.000 s avg)
strucf : 0.23s CPU ( 51 calls, 0.004 s avg)
nlfq : 0.11s CPU ( 50 calls, 0.002 s avg)
nlsm1 : 0.03s CPU ( 51 calls, 0.001 s avg)
nlsm2 : 0.11s CPU ( 50 calls, 0.002 s avg)
fft : 12.48s CPU ( 400 calls, 0.031 s avg)
ffts : 1.96s CPU ( 50 calls, 0.039 s avg)
fftw : 5.67s CPU ( 300 calls, 0.019 s avg)
CP : 35.94s CPU time, 37.17s wall time
This run was terminated on: 8:53:13 14Jul2009
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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