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=------------------------------------------------------------------------------=
CP: variable-cell Car-Parrinello molecular dynamics
using norm-conserving and ultrasoft Vanderbilt pseudopotentials
Version: 4.1CVS - Wed Mar 11 17:41:02 CET 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: 11:20:28 17Mar2009
Serial Build
Job Title: MD Simulation
Atomic Pseudopotentials Parameters
----------------------------------
Reading pseudopotential for specie # 1 from file :
/home/giannozz/espresso/espresso/pseudo/O.blyp-mt.UPF
file type is 20: UPF
Reading pseudopotential for specie # 2 from file :
/home/giannozz/espresso/espresso/pseudo/H.blyp-vbc.UPF
file type is 20: UPF
Main Simulation Parameters (from input)
---------------------------------------
Restart Mode = -1 from_scratch
Number of MD Steps = 1000
Print out every 1 MD Steps
Reads from unit = 50
Writes to unit = 50
MD Simulation time step = 1.00
Electronic fictitious mass (emass) = 400.00
emass cut-off = 3.00
Simulation Cell Parameters (from input)
external pressure = 0.00 [GPa]
wmass (calculated) = 1385.23 [AU]
ibrav = 1
alat = 16.00000000
a1 = 16.00000000 0.00000000 0.00000000
a2 = 0.00000000 16.00000000 0.00000000
a3 = 0.00000000 0.00000000 16.00000000
b1 = 0.06250000 0.00000000 0.00000000
b2 = 0.00000000 0.06250000 0.00000000
b3 = 0.00000000 0.00000000 0.06250000
omega = 4096.00000000
========================================
| CONJUGATE GRADIENT |
========================================
| iterations = 250 |
| conv_thr = 0.00000001000 a.u. |
| passop = 0.30000 a.u. |
| niter_cg_restart = 20 |
========================================
Energy Cut-offs
---------------
Ecutwfc = 70.0 Ry, Ecutrho = 280.0 Ry, Ecuts = 280.0 Ry
Gcutwfc = 21.3 , Gcutrho = 42.6 Gcuts = 42.6
NOTA BENE: refg, mmx = 0.050000 11200
Orthog. with Gram-Schmidt
verlet algorithm for electron dynamics
with friction frice = 0.1000 , grease = 1.0000
Electron dynamics : the temperature is not controlled
initial random displacement of el. coordinates with amplitude= 0.020000
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
Ionic position (from input)
sorted by specie, and converted to real a.u. coordinates
Species 1 atoms = 1 mass = 14583.11 (a.u.), 8.00 (amu) rcmax = 0.50 (a.u.)
5.093750 5.093750 5.093750
Species 2 atoms = 2 mass = 1822.89 (a.u.), 1.00 (amu) rcmax = 0.50 (a.u.)
3.648509 5.093750 3.967985
6.538991 5.093750 3.967985
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 16.0000 0.0000 0.0000 1.0000 0.0000 0.0000
2 0.0000 16.0000 0.0000 0.0000 1.0000 0.0000
3 0.0000 0.0000 16.0000 0.0000 0.0000 1.0000
Stick Mesh
----------
nst = 2857, nstw = 717, nsts = 2857
PEs n.st n.stw n.sts n.g n.gw n.gs
1 5713 1433 5713 324157 40483 324157
0 5713 1433 5713 324157 40483 324157
Real Mesh
---------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
90 90 90 90 90 90 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 90 90 90
Local number of cell to store the grid ( nnrx ) = 729000
Number of x-y planes for each processors:
nr3l = 90
Smooth Real Mesh
----------------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
90 90 90 90 90 90 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 90 90 90
Local number of cell to store the grid ( nnrx ) = 729000
Number of x-y planes for each processors:
nr3sl = 90
Reciprocal Space Mesh
---------------------
Large Mesh
PE Global(ngmt) Local(ngm) MaxLocal(ngmx)
1 162079 162079 162079
Smooth Mesh
PE Global(ngst) Local(ngs) MaxLocal(ngsx)
1 162079 162079 162079
Wave function Mesh
PE Global(ngwt) Local(ngw) MaxLocal(ngwx)
1 20242 20242 20242
System geometry initialization
------------------------------
Scaled positions from standard input
O 0.318359E+00 0.318359E+00 0.318359E+00
H 0.228032E+00 0.318359E+00 0.247999E+00
H 0.408687E+00 0.318359E+00 0.247999E+00
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
Wave Initialization: random initial wave-functions
Occupation number from init
nbnd = 4
2.00 2.00 2.00 2.00
formf: eself= 30.31961
formf: vps(g=0)= -0.0008731 rhops(g=0)= -0.0014648
formf: sum_g vps(g)= -1.7560905 sum_g rhops(g)= -4.3108228
formf: vps(g=0)= -0.0002027 rhops(g=0)= -0.0002441
formf: sum_g vps(g)= -2.0909708 sum_g rhops(g)= -0.7184705
Delta V(G=0): 0.001534Ry, 0.041742eV
PERFORMING CONJUGATE GRADIENT MINIMIZATION OF EL. STATES
cg_sub: missed minimum, case 1, iteration 21
cg_sub: missed minimum, case 1, iteration 22
cg_sub: missed minimum, case 1, iteration 24
cg_sub: missed minimum, case 3, iteration 25
cg_sub: missed minimum, case 3, iteration 26
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
nfi tempp E -T.S-mu.nbsp +K_p #Iter
Step 1 0 -17.17481 -17.17481 -17.17481 27
cg_sub: missed minimum, case 3, iteration 1
cg_sub: missed minimum, case 3, iteration 2
cg_sub: missed minimum, case 3, iteration 3
cg_sub: missed minimum, case 3, iteration 4
cg_sub: missed minimum, case 3, iteration 5
nfi tempp E -T.S-mu.nbsp +K_p #Iter
Step 2 0 -17.17481 -17.17481 -17.17481 6
MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr)
MAIN: 0.000000D+00 0.1D-07 0.157460D-09 0.1D-05 0.000000D+00 0.1D+11
MAIN: convergence achieved for system relaxation
* Physical Quantities at step: 3
cg_sub: missed minimum, case 3, iteration 1
cg_sub: missed minimum, case 3, iteration 3
cg_sub: missed minimum, case 3, iteration 4
cg_sub: missed minimum, case 3, iteration 5
nfi tempp E -T.S-mu.nbsp +K_p #Iter
Step 3 0 -17.17481 -17.17481 -17.17481 6
MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr)
MAIN: 0.000000D+00 0.1D-07 0.438543D-09 0.1D-05 0.000000D+00 0.1D+11
MAIN: convergence achieved for system relaxation
writing restart file: /home/giannozz/tmp//h2o_mol_50.save
restart file written in 0.097 sec.
Averaged Physical Quantities
accomulated this run
ekinc : 0.00000 0.00000 (AU)
ekin : 12.57159 12.57159 (AU)
epot : -31.70707 -31.70707 (AU)
total energy : -17.17481 -17.17481 (AU)
temperature : 0.00000 0.00000 (K )
enthalpy : 0.00000 0.00000 (AU)
econs : -17.17481 -17.17481 (AU)
pressure : 0.00000 0.00000 (Gpa)
volume : 4096.00000 4096.00000 (AU)
initialize : 0.38s CPU
total_time : 110.04s CPU ( 3 calls, 36.681 s avg)
formf : 0.11s CPU
rhoofr : 22.24s CPU ( 166 calls, 0.134 s avg)
vofrho : 82.58s CPU ( 166 calls, 0.497 s avg)
dforce : 3.88s CPU ( 78 calls, 0.050 s avg)
calphi : 0.03s CPU ( 39 calls, 0.001 s avg)
gram : 0.13s CPU ( 159 calls, 0.001 s avg)
newd : 0.00s CPU ( 39 calls, 0.000 s avg)
calbec : 0.15s CPU ( 446 calls, 0.000 s avg)
prefor : 0.00s CPU ( 43 calls, 0.000 s avg)
strucf : 0.01s CPU
nlfl : 0.00s CPU ( 3 calls, 0.000 s avg)
nlfq : 0.00s CPU ( 3 calls, 0.001 s avg)
nlsm1 : 0.15s CPU ( 446 calls, 0.000 s avg)
nlsm2 : 0.00s CPU ( 3 calls, 0.001 s avg)
fft : 38.51s CPU ( 1330 calls, 0.029 s avg)
ffts : 9.83s CPU ( 332 calls, 0.030 s avg)
fftw : 8.62s CPU ( 488 calls, 0.018 s avg)
runcg_uspp : 110.04s CPU ( 3 calls, 36.679 s avg)
calcmt : 0.00s CPU ( 3 calls, 0.000 s avg)
pc2 : 0.18s CPU ( 108 calls, 0.002 s avg)
pcdaga2 : 0.08s CPU ( 36 calls, 0.002 s avg)
xminus1 : 0.01s CPU ( 72 calls, 0.000 s avg)
emass_p_tpa : 0.00s CPU ( 3 calls, 0.000 s avg)
CP : 1m50.61s CPU time, 1m55.41s wall time
This run was terminated on: 11:22:23 17Mar2009
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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