scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
quantum-espresso/CPV/examples/example02/reference/h2o-mol2.out

462 lines
20 KiB
Plaintext
Raw Permalink Blame History

=------------------------------------------------------------------------------=
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: 8:51:58 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 steepest descent
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 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 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
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= 50
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
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
ESR (real part of Ewald sum) = 0.14127921D+00
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
51 0.00239 0.0 0.0 -17.11655 -17.11655 -17.11655 -17.11416 0.0000 0.0000 0.0000 0.0000
52 0.00221 0.0 0.0 -17.12105 -17.12105 -17.12105 -17.11884 0.0000 0.0000 0.0000 0.0000
53 0.00204 0.0 0.0 -17.12520 -17.12520 -17.12520 -17.12316 0.0000 0.0000 0.0000 0.0000
54 0.00188 0.0 0.0 -17.12904 -17.12904 -17.12904 -17.12715 0.0000 0.0000 0.0000 0.0000
55 0.00174 0.0 0.0 -17.13259 -17.13259 -17.13259 -17.13085 0.0000 0.0000 0.0000 0.0000
56 0.00161 0.0 0.0 -17.13587 -17.13587 -17.13587 -17.13426 0.0000 0.0000 0.0000 0.0000
57 0.00149 0.0 0.0 -17.13891 -17.13891 -17.13891 -17.13742 0.0000 0.0000 0.0000 0.0000
58 0.00138 0.0 0.0 -17.14172 -17.14172 -17.14172 -17.14034 0.0000 0.0000 0.0000 0.0000
59 0.00128 0.0 0.0 -17.14432 -17.14432 -17.14432 -17.14304 0.0000 0.0000 0.0000 0.0000
60 0.00118 0.0 0.0 -17.14673 -17.14673 -17.14673 -17.14555 0.0000 0.0000 0.0000 0.0000
61 0.00110 0.0 0.0 -17.14896 -17.14896 -17.14896 -17.14787 0.0000 0.0000 0.0000 0.0000
62 0.00102 0.0 0.0 -17.15103 -17.15103 -17.15103 -17.15001 0.0000 0.0000 0.0000 0.0000
63 0.00094 0.0 0.0 -17.15295 -17.15295 -17.15295 -17.15201 0.0000 0.0000 0.0000 0.0000
64 0.00087 0.0 0.0 -17.15473 -17.15473 -17.15473 -17.15385 0.0000 0.0000 0.0000 0.0000
65 0.00081 0.0 0.0 -17.15638 -17.15638 -17.15638 -17.15557 0.0000 0.0000 0.0000 0.0000
66 0.00075 0.0 0.0 -17.15791 -17.15791 -17.15791 -17.15715 0.0000 0.0000 0.0000 0.0000
67 0.00070 0.0 0.0 -17.15933 -17.15933 -17.15933 -17.15863 0.0000 0.0000 0.0000 0.0000
68 0.00065 0.0 0.0 -17.16064 -17.16064 -17.16064 -17.16000 0.0000 0.0000 0.0000 0.0000
69 0.00060 0.0 0.0 -17.16187 -17.16187 -17.16187 -17.16127 0.0000 0.0000 0.0000 0.0000
70 0.00056 0.0 0.0 -17.16300 -17.16300 -17.16300 -17.16245 0.0000 0.0000 0.0000 0.0000
71 0.00052 0.0 0.0 -17.16406 -17.16406 -17.16406 -17.16354 0.0000 0.0000 0.0000 0.0000
72 0.00048 0.0 0.0 -17.16504 -17.16504 -17.16504 -17.16456 0.0000 0.0000 0.0000 0.0000
73 0.00045 0.0 0.0 -17.16595 -17.16595 -17.16595 -17.16550 0.0000 0.0000 0.0000 0.0000
74 0.00042 0.0 0.0 -17.16679 -17.16679 -17.16679 -17.16638 0.0000 0.0000 0.0000 0.0000
75 0.00039 0.0 0.0 -17.16758 -17.16758 -17.16758 -17.16719 0.0000 0.0000 0.0000 0.0000
76 0.00036 0.0 0.0 -17.16831 -17.16831 -17.16831 -17.16795 0.0000 0.0000 0.0000 0.0000
77 0.00033 0.0 0.0 -17.16899 -17.16899 -17.16899 -17.16866 0.0000 0.0000 0.0000 0.0000
78 0.00031 0.0 0.0 -17.16962 -17.16962 -17.16962 -17.16931 0.0000 0.0000 0.0000 0.0000
79 0.00029 0.0 0.0 -17.17021 -17.17021 -17.17021 -17.16992 0.0000 0.0000 0.0000 0.0000
80 0.00027 0.0 0.0 -17.17076 -17.17076 -17.17076 -17.17049 0.0000 0.0000 0.0000 0.0000
81 0.00025 0.0 0.0 -17.17127 -17.17127 -17.17127 -17.17102 0.0000 0.0000 0.0000 0.0000
82 0.00023 0.0 0.0 -17.17175 -17.17175 -17.17175 -17.17151 0.0000 0.0000 0.0000 0.0000
83 0.00022 0.0 0.0 -17.17219 -17.17219 -17.17219 -17.17197 0.0000 0.0000 0.0000 0.0000
84 0.00020 0.0 0.0 -17.17260 -17.17260 -17.17260 -17.17240 0.0000 0.0000 0.0000 0.0000
85 0.00019 0.0 0.0 -17.17299 -17.17299 -17.17299 -17.17280 0.0000 0.0000 0.0000 0.0000
86 0.00018 0.0 0.0 -17.17334 -17.17334 -17.17334 -17.17317 0.0000 0.0000 0.0000 0.0000
87 0.00016 0.0 0.0 -17.17368 -17.17368 -17.17368 -17.17351 0.0000 0.0000 0.0000 0.0000
88 0.00015 0.0 0.0 -17.17399 -17.17399 -17.17399 -17.17383 0.0000 0.0000 0.0000 0.0000
89 0.00014 0.0 0.0 -17.17428 -17.17428 -17.17428 -17.17413 0.0000 0.0000 0.0000 0.0000
90 0.00013 0.0 0.0 -17.17455 -17.17455 -17.17455 -17.17441 0.0000 0.0000 0.0000 0.0000
91 0.00012 0.0 0.0 -17.17480 -17.17480 -17.17480 -17.17468 0.0000 0.0000 0.0000 0.0000
92 0.00012 0.0 0.0 -17.17504 -17.17504 -17.17504 -17.17492 0.0000 0.0000 0.0000 0.0000
93 0.00011 0.0 0.0 -17.17526 -17.17526 -17.17526 -17.17515 0.0000 0.0000 0.0000 0.0000
94 0.00010 0.0 0.0 -17.17546 -17.17546 -17.17546 -17.17536 0.0000 0.0000 0.0000 0.0000
95 0.00009 0.0 0.0 -17.17565 -17.17565 -17.17565 -17.17556 0.0000 0.0000 0.0000 0.0000
96 0.00009 0.0 0.0 -17.17583 -17.17583 -17.17583 -17.17574 0.0000 0.0000 0.0000 0.0000
97 0.00008 0.0 0.0 -17.17600 -17.17600 -17.17600 -17.17592 0.0000 0.0000 0.0000 0.0000
98 0.00008 0.0 0.0 -17.17615 -17.17615 -17.17615 -17.17608 0.0000 0.0000 0.0000 0.0000
99 0.00007 0.0 0.0 -17.17630 -17.17630 -17.17630 -17.17623 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 100
Simulated time t = 0.12094422D-01 ps
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr)
MAIN: 0.668913D-04 0.1D-03 0.135920D-03 0.1D-08 0.129678D-01 0.1D+11
MAIN: convergence NOT achieved for system relaxation
total energy = -17.17643 Hartree a.u.
kinetic energy = 12.57497 Hartree a.u.
electrostatic energy = -18.18744 Hartree a.u.
esr = 0.14128 Hartree a.u.
eself = 18.94976 Hartree a.u.
pseudopotential energy = -9.32006 Hartree a.u.
n-l pseudopotential energy = 1.95546 Hartree a.u.
exchange-correlation energy = -4.19938 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-24.77 -12.77 -9.02 -6.81
Allocated memory (kb) = 44508
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.): 0.000000
Total stress (GPa)
-0.10845583 0.07794465 -0.04082732
0.07794465 -0.28144187 0.12394384
-0.04082732 0.12394384 -0.41557917
ATOMIC_POSITIONS
O 0.990000E-02 0.990000E-02 0.000000E+00
H 0.183250E+01 -0.224300E+00 -0.100000E-03
H -0.224300E+00 0.183250E+01 0.200000E-03
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 -0.108569E+01 -0.987261E+00 -0.652445E-01
H -0.129678E-01 -0.145733E-02 0.338289E-02
H 0.132304E-02 0.152127E-02 -0.150399E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.00 0.0000
2 0.00 0.0000
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
100 0.00007 0.0 0.0 -17.17643 -17.17643 -17.17643 -17.17637 0.0000 0.0000 0.0000 0.0000
writing restart file: /scratch_local/acv0/tmp//h2o_mol_51.save
restart file written in 0.108 sec.
Averaged Physical Quantities
accomulated this run
ekinc : 0.37682 0.00064 (AU)
ekin : 15.03080 12.51967 (AU)
epot : -30.36322 -31.64627 (AU)
total energy : -13.46983 -17.16127 (AU)
temperature : 0.00000 0.00000 (K )
enthalpy : -13.46983 -17.16127 (AU)
econs : -13.46983 -17.16127 (AU)
pressure : 79.29883 -0.37215 (Gpa)
volume : 1728.00000 1728.00000 (AU)
initialize : 0.82s CPU
main_loop : 34.83s CPU ( 50 calls, 0.697 s avg)
formf : 0.35s CPU
rhoofr : 7.00s CPU ( 50 calls, 0.140 s avg)
vofrho : 22.77s CPU ( 50 calls, 0.455 s avg)
dforce : 4.73s CPU ( 100 calls, 0.047 s avg)
calphi : 0.04s CPU ( 50 calls, 0.001 s avg)
ortho : 0.17s CPU ( 50 calls, 0.003 s avg)
ortho_iter : 0.00s CPU ( 50 calls, 0.000 s avg)
rsg : 0.00s CPU ( 50 calls, 0.000 s avg)
rhoset : 0.04s 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 : 0.00s CPU
strucf : 0.00s CPU
nlfq : 0.01s CPU ( 5 calls, 0.001 s avg)
nlsm1 : 0.03s CPU ( 51 calls, 0.001 s avg)
nlsm2 : 0.01s CPU ( 5 calls, 0.001 s avg)
fft : 13.11s CPU ( 400 calls, 0.033 s avg)
ffts : 1.81s CPU ( 50 calls, 0.036 s avg)
fftw : 5.66s CPU ( 300 calls, 0.019 s avg)
CP : 35.80s CPU time, 37.31s wall time
This run was terminated on: 8:52:36 14Jul2009
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Reference in New Issue View Git Blame Copy Permalink