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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: 8:51:21 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 from_scratch
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 steepest descent
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 = 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 = 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 read from input file
Cell Dynamics Parameters (from STDIN)
-------------------------------------
internal stress tensor calculated
Starting cell generated from CELLDM
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
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= 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
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
ESR (real part of Ewald sum) = 0.14127921D+00
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1 4.84678 0.0 0.0 51.40805 51.40805 51.40805 56.25483 0.0000 0.0000 0.0000 0.0000
2 5.01286 0.0 0.0 41.21670 41.21670 41.21670 46.22956 0.0000 0.0000 0.0000 0.0000
3 4.73858 0.0 0.0 31.44001 31.44001 31.44001 36.17859 0.0000 0.0000 0.0000 0.0000
4 4.22617 0.0 0.0 22.65078 22.65078 22.65078 26.87695 0.0000 0.0000 0.0000 0.0000
5 3.64783 0.0 0.0 15.02912 15.02912 15.02912 18.67696 0.0000 0.0000 0.0000 0.0000
6 3.08554 0.0 0.0 8.55928 8.55928 8.55928 11.64482 0.0000 0.0000 0.0000 0.0000
7 2.57046 0.0 0.0 3.15356 3.15356 3.15356 5.72402 0.0000 0.0000 0.0000 0.0000
8 2.11434 0.0 0.0 -1.30580 -1.30580 -1.30580 0.80854 0.0000 0.0000 0.0000 0.0000
9 1.71310 0.0 0.0 -4.93531 -4.93531 -4.93531 -3.22221 0.0000 0.0000 0.0000 0.0000
10 1.35569 0.0 0.0 -7.82646 -7.82646 -7.82646 -6.47077 0.0000 0.0000 0.0000 0.0000
11 1.04148 0.0 0.0 -10.06156 -10.06156 -10.06156 -9.02009 0.0000 0.0000 0.0000 0.0000
12 0.77990 0.0 0.0 -11.74156 -11.74156 -11.74156 -10.96166 0.0000 0.0000 0.0000 0.0000
13 0.57592 0.0 0.0 -12.98324 -12.98324 -12.98324 -12.40731 0.0000 0.0000 0.0000 0.0000
14 0.42427 0.0 0.0 -13.89695 -13.89695 -13.89695 -13.47268 0.0000 0.0000 0.0000 0.0000
15 0.31419 0.0 0.0 -14.57213 -14.57213 -14.57213 -14.25795 0.0000 0.0000 0.0000 0.0000
16 0.23486 0.0 0.0 -15.07550 -15.07550 -15.07550 -14.84064 0.0000 0.0000 0.0000 0.0000
17 0.17758 0.0 0.0 -15.45498 -15.45498 -15.45498 -15.27740 0.0000 0.0000 0.0000 0.0000
18 0.13597 0.0 0.0 -15.74465 -15.74465 -15.74465 -15.60868 0.0000 0.0000 0.0000 0.0000
19 0.10553 0.0 0.0 -15.96873 -15.96873 -15.96873 -15.86320 0.0000 0.0000 0.0000 0.0000
20 0.08305 0.0 0.0 -16.14448 -16.14448 -16.14448 -16.06144 0.0000 0.0000 0.0000 0.0000
21 0.06631 0.0 0.0 -16.28433 -16.28433 -16.28433 -16.21802 0.0000 0.0000 0.0000 0.0000
22 0.05371 0.0 0.0 -16.39722 -16.39722 -16.39722 -16.34351 0.0000 0.0000 0.0000 0.0000
23 0.04414 0.0 0.0 -16.48968 -16.48968 -16.48968 -16.44554 0.0000 0.0000 0.0000 0.0000
24 0.03679 0.0 0.0 -16.56648 -16.56648 -16.56648 -16.52970 0.0000 0.0000 0.0000 0.0000
25 0.03106 0.0 0.0 -16.63113 -16.63113 -16.63113 -16.60007 0.0000 0.0000 0.0000 0.0000
26 0.02655 0.0 0.0 -16.68623 -16.68623 -16.68623 -16.65969 0.0000 0.0000 0.0000 0.0000
27 0.02294 0.0 0.0 -16.73373 -16.73373 -16.73373 -16.71079 0.0000 0.0000 0.0000 0.0000
28 0.02002 0.0 0.0 -16.77508 -16.77508 -16.77508 -16.75506 0.0000 0.0000 0.0000 0.0000
29 0.01762 0.0 0.0 -16.81141 -16.81141 -16.81141 -16.79379 0.0000 0.0000 0.0000 0.0000
30 0.01563 0.0 0.0 -16.84358 -16.84358 -16.84358 -16.82795 0.0000 0.0000 0.0000 0.0000
31 0.01395 0.0 0.0 -16.87224 -16.87224 -16.87224 -16.85829 0.0000 0.0000 0.0000 0.0000
32 0.01251 0.0 0.0 -16.89793 -16.89793 -16.89793 -16.88541 0.0000 0.0000 0.0000 0.0000
33 0.01128 0.0 0.0 -16.92105 -16.92105 -16.92105 -16.90977 0.0000 0.0000 0.0000 0.0000
34 0.01021 0.0 0.0 -16.94196 -16.94196 -16.94196 -16.93176 0.0000 0.0000 0.0000 0.0000
35 0.00926 0.0 0.0 -16.96093 -16.96093 -16.96093 -16.95166 0.0000 0.0000 0.0000 0.0000
36 0.00843 0.0 0.0 -16.97818 -16.97818 -16.97818 -16.96975 0.0000 0.0000 0.0000 0.0000
37 0.00769 0.0 0.0 -16.99391 -16.99391 -16.99391 -16.98622 0.0000 0.0000 0.0000 0.0000
38 0.00703 0.0 0.0 -17.00828 -17.00828 -17.00828 -17.00125 0.0000 0.0000 0.0000 0.0000
39 0.00644 0.0 0.0 -17.02142 -17.02142 -17.02142 -17.01499 0.0000 0.0000 0.0000 0.0000
40 0.00590 0.0 0.0 -17.03347 -17.03347 -17.03347 -17.02757 0.0000 0.0000 0.0000 0.0000
41 0.00542 0.0 0.0 -17.04453 -17.04453 -17.04453 -17.03911 0.0000 0.0000 0.0000 0.0000
42 0.00498 0.0 0.0 -17.05468 -17.05468 -17.05468 -17.04971 0.0000 0.0000 0.0000 0.0000
43 0.00458 0.0 0.0 -17.06402 -17.06402 -17.06402 -17.05944 0.0000 0.0000 0.0000 0.0000
44 0.00421 0.0 0.0 -17.07261 -17.07261 -17.07261 -17.06840 0.0000 0.0000 0.0000 0.0000
45 0.00388 0.0 0.0 -17.08051 -17.08051 -17.08051 -17.07664 0.0000 0.0000 0.0000 0.0000
46 0.00357 0.0 0.0 -17.08780 -17.08780 -17.08780 -17.08423 0.0000 0.0000 0.0000 0.0000
47 0.00329 0.0 0.0 -17.09451 -17.09451 -17.09451 -17.09122 0.0000 0.0000 0.0000 0.0000
48 0.00304 0.0 0.0 -17.10070 -17.10070 -17.10070 -17.09766 0.0000 0.0000 0.0000 0.0000
49 0.00280 0.0 0.0 -17.10641 -17.10641 -17.10641 -17.10361 0.0000 0.0000 0.0000 0.0000
50 0.00259 0.0 0.0 -17.11168 -17.11168 -17.11168 -17.10910 0.0000 0.0000 0.0000 0.0000
writing restart file: /scratch_local/acv0/tmp//h2o_mol_51.save
restart file written in 0.104 sec.
Averaged Physical Quantities
accomulated this run
ekinc : 0.75300 0.75300 (AU)
ekin : 17.54193 17.54193 (AU)
epot : -29.08017 -29.08017 (AU)
total energy : -9.77839 -9.77839 (AU)
temperature : 0.00000 0.00000 (K )
enthalpy : -9.77839 -9.77839 (AU)
econs : -9.77839 -9.77839 (AU)
pressure : 158.96982 158.96982 (Gpa)
volume : 1728.00000 1728.00000 (AU)
initialize : 1.52s CPU
main_loop : 34.08s CPU ( 50 calls, 0.682 s avg)
formf : 0.35s CPU
rhoofr : 6.43s CPU ( 51 calls, 0.126 s avg)
vofrho : 23.70s CPU ( 51 calls, 0.465 s avg)
dforce : 4.40s CPU ( 102 calls, 0.043 s avg)
calphi : 0.03s CPU ( 51 calls, 0.001 s avg)
ortho : 0.16s CPU ( 51 calls, 0.003 s avg)
ortho_iter : 0.00s CPU ( 51 calls, 0.000 s avg)
rsg : 0.01s CPU ( 51 calls, 0.000 s avg)
rhoset : 0.03s CPU ( 51 calls, 0.001 s avg)
updatc : 0.03s CPU ( 51 calls, 0.001 s avg)
gram : 0.00s CPU
calbec : 0.02s CPU ( 51 calls, 0.000 s avg)
prefor : 0.00s CPU
strucf : 0.01s CPU
nlfq : 0.01s CPU ( 6 calls, 0.002 s avg)
nlsm1 : 0.02s CPU ( 51 calls, 0.000 s avg)
nlsm2 : 0.01s CPU ( 6 calls, 0.002 s avg)
fft : 12.34s CPU ( 408 calls, 0.030 s avg)
ffts : 1.70s CPU ( 51 calls, 0.033 s avg)
fftw : 5.42s CPU ( 306 calls, 0.018 s avg)
CP : 35.73s CPU time, 36.84s wall time
This run was terminated on: 8:51:58 14Jul2009
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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