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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: 9:27: 7 14Jul2009
Serial Build
Job Title: MD Simulation
Atomic Pseudopotentials Parameters
----------------------------------
Reading pseudopotential for specie # 1 from file :
/scratch_local/acv0/espresso-serial/pseudo/O.pz-rrkjus.UPF
file type is 20: UPF
Reading pseudopotential for specie # 2 from file :
/scratch_local/acv0/espresso-serial/pseudo/Si.pz-vbc.UPF
file type is 20: UPF
Main Simulation Parameters (from input)
---------------------------------------
Restart Mode = 0 reset_counters
Number of MD Steps = 50
Print out every 50 MD Steps
Reads from unit = 91
Writes to unit = 92
MD Simulation time step = 15.00
Electronic fictitious mass (emass) = 700.00
emass cut-off = 3.00
Simulation Cell Parameters (from input)
external pressure = 0.00 [GPa]
wmass (calculated) = 49868.25 [AU]
ibrav = 8
alat = 9.28990000
a1 = 9.28990000 0.00000000 0.00000000
a2 = 0.00000000 16.09066419 0.00000000
a3 = 0.00000000 0.00000000 10.21470954
b1 = 0.10764379 0.00000000 0.00000000
b2 = 0.00000000 0.06214784 0.00000000
b3 = 0.00000000 0.00000000 0.09789804
omega = 1526.90153773
Energy Cut-offs
---------------
Ecutwfc = 20.0 Ry, Ecutrho = 150.0 Ry, Ecuts = 80.0 Ry
Gcutwfc = 6.6 , Gcutrho = 18.1 Gcuts = 13.2
modified kinetic energy functional, with parameters:
ecutz = 150.0000 ecsig = 2.0000 ecfix = 16.00
NOTA BENE: refg, mmx = 0.050000 6000
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 = 96, of States = 48
Occupation numbers :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
Exchange and correlations functionals
-------------------------------------
Using Local Density Approximation with
Exchange functional: SLATER
Correlation functional: PERDEW AND ZUNGER
Exchange-correlation = SLA PZ NOGX NOGC (1100)
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 = 12 mass = 29166.22 (a.u.), 16.00 (amu) rcmax = 1.00 (a.u.)
3.188294 14.832370 1.228830
7.832315 6.787040 1.228830
2.074435 5.995380 4.737583
6.720314 14.042319 4.737583
3.963071 11.269898 7.878606
8.608021 3.222959 7.878606
3.963071 4.819153 9.146251
8.608021 12.864483 9.146251
3.187365 1.256681 5.580296
7.833244 9.302011 5.580296
2.075364 10.092062 2.073586
6.719385 2.046732 2.073586
Species 2 atoms = 6 mass = 51040.88 (a.u.), 28.00 (amu) rcmax = 1.00 (a.u.)
0.288916 8.045330 3.404563
4.933866 0.000000 3.404563
2.133890 12.277174 -0.041880
6.778840 4.231844 -0.041880
2.133890 3.813486 6.852027
6.778840 11.858816 6.852027
Ionic position will be re-read from restart file
Cell Dynamics Parameters (from STDIN)
-------------------------------------
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 = 1
Simulation dimensions initialization
------------------------------------
unit vectors of full simulation cell
in real space: in reciprocal space (units 2pi/alat):
1 9.2899 0.0000 0.0000 1.0000 0.0000 0.0000
2 0.0000 16.0907 0.0000 0.0000 0.5773 0.0000
3 0.0000 0.0000 10.2147 0.0000 0.0000 0.9095
Stick Mesh
----------
nst = 892, nstw = 120, nsts = 476
PEs n.st n.stw n.sts n.g n.gw n.gs
1 1783 239 951 47285 2305 18431
0 1783 239 951 47285 2305 18431
Real Mesh
---------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
40 64 40 40 64 40 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 40 64 40
Local number of cell to store the grid ( nnrx ) = 102400
Number of x-y planes for each processors:
nr3l = 40
Smooth Real Mesh
----------------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
27 45 30 27 45 30 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 27 45 30
Local number of cell to store the grid ( nnrx ) = 36450
Number of x-y planes for each processors:
nr3sl = 30
Small Box Real Mesh
-------------------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
16 16 16 16 16 16 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 16 16 16
Local number of cell to store the grid ( nnrx ) = 4096
unit vectors of box grid cell
in real space: in reciprocal space:
3.7160 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 4.0227 0.0000 0.0000 0.9238 0.0000
0.0000 0.0000 4.0859 0.0000 0.0000 0.9095
Reciprocal Space Mesh
---------------------
Large Mesh
PE Global(ngmt) Local(ngm) MaxLocal(ngmx)
1 23643 23643 23643
Smooth Mesh
PE Global(ngst) Local(ngs) MaxLocal(ngsx)
1 9216 9216 9216
Wave function Mesh
PE Global(ngwt) Local(ngw) MaxLocal(ngwx)
1 1153 1153 1153
Small box Mesh
ngb = 948 not distributed to processors
System geometry initialization
------------------------------
Scaled positions from standard input
O 0.343200E+00 0.921800E+00 0.120300E+00
O 0.843100E+00 0.421800E+00 0.120300E+00
O 0.223300E+00 0.372600E+00 0.463800E+00
O 0.723400E+00 0.872700E+00 0.463800E+00
O 0.426600E+00 0.700400E+00 0.771300E+00
O 0.926600E+00 0.200300E+00 0.771300E+00
O 0.426600E+00 0.299500E+00 0.895400E+00
O 0.926600E+00 0.799500E+00 0.895400E+00
O 0.343100E+00 0.781000E-01 0.546300E+00
O 0.843200E+00 0.578100E+00 0.546300E+00
O 0.223400E+00 0.627200E+00 0.203000E+00
O 0.723300E+00 0.127200E+00 0.203000E+00
Si 0.311000E-01 0.500000E+00 0.333300E+00
Si 0.531100E+00 0.000000E+00 0.333300E+00
Si 0.229700E+00 0.763000E+00 -0.410000E-02
Si 0.729700E+00 0.263000E+00 -0.410000E-02
Si 0.229700E+00 0.237000E+00 0.670800E+00
Si 0.729700E+00 0.737000E+00 0.670800E+00
ibrav = 8 cell parameters
9.28990 0.00000 0.00000
0.00000 16.09066 0.00000
0.00000 0.00000 10.21471
Pseudopotentials initialization
-------------------------------
nlinit nh(is), ngb, is, kkbeta, lmaxq = 8 948 1
865 3
qqq
-0.0987 0.4865 0.0000 0.0000
0.4865 -2.1787 0.0000 0.0000
0.0000 0.0000 0.2330 0.2950
0.0000 0.0000 0.2950 0.3737
Common initialization
Specie: 1
1 indv= 1 ang. mom= 0
2 indv= 2 ang. mom= 0
3 indv= 3 ang. mom= 1
4 indv= 3 ang. mom= 1
5 indv= 3 ang. mom= 1
6 indv= 4 ang. mom= 1
7 indv= 4 ang. mom= 1
8 indv= 4 ang. mom= 1
dion
0.4817 -1.2813 0.0000 0.0000
-1.2813 2.3075 0.0000 0.0000
0.0000 0.0000 0.6338 0.8752
0.0000 0.0000 0.8752 1.2039
Specie: 2
1 indv= 1 ang. mom= 0
2 indv= 2 ang. mom= 1
3 indv= 2 ang. mom= 1
4 indv= 2 ang. mom= 1
dion
0.7619 0.0000
0.0000 1.8417
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//cp_91.save
restart file read in 0.042 sec.
formf: eself= 210.64152
formf: vps(g=0)= -0.0099256 rhops(g=0)= -0.0039295
formf: sum_g vps(g)= -2.2959144 sum_g rhops(g)= -0.5407261
formf: vps(g=0)= -0.0098400 rhops(g=0)= -0.0026197
formf: sum_g vps(g)= -2.3753533 sum_g rhops(g)= -0.3604841
Delta V(G=0): 0.197519Ry, 5.374775eV
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1 0.73509 0.0 0.0 -204.86314 -204.86314 -204.86314 -204.12805 0.0000 0.0000 0.0000 0.0000
2 1.68081 0.0 0.0 -207.00199 -207.00199 -207.00199 -205.32117 0.0000 0.0000 0.0000 0.0000
3 1.91098 0.0 0.0 -208.73256 -208.73256 -208.73256 -206.82158 0.0000 0.0000 0.0000 0.0000
4 1.52426 0.0 0.0 -209.65564 -209.65564 -209.65564 -208.13138 0.0000 0.0000 0.0000 0.0000
5 1.09478 0.0 0.0 -210.22136 -210.22136 -210.22136 -209.12658 0.0000 0.0000 0.0000 0.0000
6 0.84016 0.0 0.0 -210.72592 -210.72592 -210.72592 -209.88577 0.0000 0.0000 0.0000 0.0000
7 0.68573 0.0 0.0 -211.18396 -211.18396 -211.18396 -210.49822 0.0000 0.0000 0.0000 0.0000
8 0.53951 0.0 0.0 -211.52870 -211.52870 -211.52870 -210.98919 0.0000 0.0000 0.0000 0.0000
9 0.38187 0.0 0.0 -211.73394 -211.73394 -211.73394 -211.35206 0.0000 0.0000 0.0000 0.0000
10 0.23918 0.0 0.0 -211.83124 -211.83124 -211.83124 -211.59207 0.0000 0.0000 0.0000 0.0000
11 0.13659 0.0 0.0 -211.87198 -211.87198 -211.87198 -211.73539 0.0000 0.0000 0.0000 0.0000
12 0.07757 0.0 0.0 -211.89489 -211.89489 -211.89489 -211.81732 0.0000 0.0000 0.0000 0.0000
13 0.04927 0.0 0.0 -211.91613 -211.91613 -211.91613 -211.86685 0.0000 0.0000 0.0000 0.0000
14 0.03608 0.0 0.0 -211.93713 -211.93713 -211.93713 -211.90105 0.0000 0.0000 0.0000 0.0000
15 0.02766 0.0 0.0 -211.95435 -211.95435 -211.95435 -211.92669 0.0000 0.0000 0.0000 0.0000
16 0.02017 0.0 0.0 -211.96587 -211.96587 -211.96587 -211.94570 0.0000 0.0000 0.0000 0.0000
17 0.01346 0.0 0.0 -211.97232 -211.97232 -211.97232 -211.95886 0.0000 0.0000 0.0000 0.0000
18 0.00825 0.0 0.0 -211.97547 -211.97547 -211.97547 -211.96722 0.0000 0.0000 0.0000 0.0000
19 0.00490 0.0 0.0 -211.97716 -211.97716 -211.97716 -211.97225 0.0000 0.0000 0.0000 0.0000
20 0.00309 0.0 0.0 -211.97846 -211.97846 -211.97846 -211.97537 0.0000 0.0000 0.0000 0.0000
21 0.00215 0.0 0.0 -211.97960 -211.97960 -211.97960 -211.97745 0.0000 0.0000 0.0000 0.0000
22 0.00157 0.0 0.0 -211.98050 -211.98050 -211.98050 -211.97893 0.0000 0.0000 0.0000 0.0000
23 0.00112 0.0 0.0 -211.98112 -211.98112 -211.98112 -211.98000 0.0000 0.0000 0.0000 0.0000
24 0.00075 0.0 0.0 -211.98148 -211.98148 -211.98148 -211.98073 0.0000 0.0000 0.0000 0.0000
25 0.00048 0.0 0.0 -211.98168 -211.98168 -211.98168 -211.98121 0.0000 0.0000 0.0000 0.0000
26 0.00030 0.0 0.0 -211.98181 -211.98181 -211.98181 -211.98151 0.0000 0.0000 0.0000 0.0000
27 0.00019 0.0 0.0 -211.98190 -211.98190 -211.98190 -211.98170 0.0000 0.0000 0.0000 0.0000
28 0.00013 0.0 0.0 -211.98196 -211.98196 -211.98196 -211.98183 0.0000 0.0000 0.0000 0.0000
29 0.00009 0.0 0.0 -211.98201 -211.98201 -211.98201 -211.98192 0.0000 0.0000 0.0000 0.0000
30 0.00006 0.0 0.0 -211.98204 -211.98204 -211.98204 -211.98198 0.0000 0.0000 0.0000 0.0000
31 0.00004 0.0 0.0 -211.98206 -211.98206 -211.98206 -211.98202 0.0000 0.0000 0.0000 0.0000
32 0.00003 0.0 0.0 -211.98207 -211.98207 -211.98207 -211.98204 0.0000 0.0000 0.0000 0.0000
33 0.00002 0.0 0.0 -211.98208 -211.98208 -211.98208 -211.98206 0.0000 0.0000 0.0000 0.0000
34 0.00001 0.0 0.0 -211.98209 -211.98209 -211.98209 -211.98207 0.0000 0.0000 0.0000 0.0000
35 0.00001 0.0 0.0 -211.98209 -211.98209 -211.98209 -211.98208 0.0000 0.0000 0.0000 0.0000
36 0.00001 0.0 0.0 -211.98209 -211.98209 -211.98209 -211.98209 0.0000 0.0000 0.0000 0.0000
37 0.00000 0.0 0.0 -211.98209 -211.98209 -211.98209 -211.98209 0.0000 0.0000 0.0000 0.0000
38 0.00000 0.0 0.0 -211.98209 -211.98209 -211.98209 -211.98209 0.0000 0.0000 0.0000 0.0000
39 0.00000 0.0 0.0 -211.98210 -211.98210 -211.98210 -211.98209 0.0000 0.0000 0.0000 0.0000
40 0.00000 0.0 0.0 -211.98210 -211.98210 -211.98210 -211.98210 0.0000 0.0000 0.0000 0.0000
41 0.00000 0.0 0.0 -211.98210 -211.98210 -211.98210 -211.98210 0.0000 0.0000 0.0000 0.0000
MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr)
MAIN: 0.717444D-06 0.1D-05 0.281746D-06 0.1D-03 0.000000D+00 0.1D+11
MAIN: convergence achieved for system relaxation
* Physical Quantities at step: 42
42 0.00000 0.0 0.0 -211.98210 -211.98210 -211.98210 -211.98210 0.0000 0.0000 0.0000 0.0000
MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr)
MAIN: 0.472344D-06 0.1D-05 0.249053D-06 0.1D-03 0.000000D+00 0.1D+11
MAIN: convergence achieved for system relaxation
writing restart file: /scratch_local/acv0/tmp//cp_92.save
restart file written in 0.122 sec.
Averaged Physical Quantities
accomulated this run
ekinc : 0.23849 0.23849 (AU)
ekin : 94.97674 94.97674 (AU)
epot : -342.96326 -342.96326 (AU)
total energy : -211.44098 -211.44098 (AU)
temperature : 0.00000 0.00000 (K )
enthalpy : -211.44098 -211.44098 (AU)
econs : -211.44098 -211.44098 (AU)
pressure : 0.00000 0.00000 (Gpa)
volume : 1526.90154 1526.90154 (AU)
initialize : 3.67s CPU
total_time : 16.00s CPU ( 42 calls, 0.381 s avg)
formf : 0.19s CPU
rhoofr : 3.29s CPU ( 42 calls, 0.078 s avg)
vofrho : 2.02s CPU ( 42 calls, 0.048 s avg)
dforce : 5.76s CPU ( 1008 calls, 0.006 s avg)
calphi : 0.29s CPU ( 42 calls, 0.007 s avg)
ortho : 1.56s CPU ( 42 calls, 0.037 s avg)
ortho_iter : 0.19s CPU ( 42 calls, 0.005 s avg)
rsg : 0.04s CPU ( 42 calls, 0.001 s avg)
rhoset : 0.17s CPU ( 42 calls, 0.004 s avg)
updatc : 0.15s CPU ( 42 calls, 0.004 s avg)
newd : 2.49s CPU ( 42 calls, 0.059 s avg)
calbec : 0.14s CPU ( 43 calls, 0.003 s avg)
prefor : 0.08s CPU ( 43 calls, 0.002 s avg)
strucf : 0.00s CPU
rhov : 0.87s CPU ( 42 calls, 0.021 s avg)
nlsm1 : 1.01s CPU ( 127 calls, 0.008 s avg)
fft : 2.03s CPU ( 168 calls, 0.012 s avg)
ffts : 0.18s CPU ( 84 calls, 0.002 s avg)
fftw : 4.07s CPU ( 3024 calls, 0.001 s avg)
fftb : 0.79s CPU ( 9324 calls, 0.000 s avg)
CP : 19.77s CPU time, 20.54s wall time
This run was terminated on: 9:27:27 14Jul2009
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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