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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: 9:27:43 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 = 10
Print out every 10 MD Steps
Reads from unit = 93
Writes to unit = 94
MD Simulation time step = 12.00
Electronic fictitious mass (emass) = 700.00
emass cut-off = 3.00
Simulation Cell Parameters (from input)
external pressure = 1.00 [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 = 30
Electron dynamics with newton equations
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 allowed to move
Ions dynamics with newton equations
the temperature is computed for 54 degrees of freedom
ion dynamics with fricp = 0.0000 and greasp = 1.0000
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
All atoms are allowed to move
Ionic temperature control via nose thermostat
ion dynamics with nose` temperature control:
temperature required = 300.00000 (kelvin)
NH chain length = 1
active degrees of freedom = 54
time steps per nose osc. = 516
nose` frequency(es) = 6.667
the requested type of NH chains is 0
total number of thermostats used 1 0 0
ionic degrees of freedom for each chain 54
nose` mass(es) for chain 1 = 99946.828
atom i (in sorted order) is assigned to this thermostat :
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
Cell Dynamics Parameters (from STDIN)
-------------------------------------
internal stress tensor calculated
Starting cell generated from CELLDM
Cell parameters will be re-read from restart file
Volume dynamics with newton equations
cell parameters dynamics with nose` temp. control
Constant PRESSURE Molecular dynamics:
External pressure (GPa) = 1.00
Volume mass = 49868.25
cell dynamics with nose` temperature control:
Kinetic energy required = 300.00000 (Kelvin)
time steps per nose osc. = 400
nose` frequency = 8.607 (THz)
nose` mass(es) = 9993.391
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
9.29287 0.00001 -0.00001
0.00003 16.08993 -0.00083
-0.00001 -0.00053 10.20549
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_93.save
restart file read in 0.041 sec.
formf: eself= 210.64152
formf: vps(g=0)= -0.0099318 rhops(g=0)= -0.0039320
formf: sum_g vps(g)= -2.2958559 sum_g rhops(g)= -0.5407274
formf: vps(g=0)= -0.0098462 rhops(g=0)= -0.0026213
formf: sum_g vps(g)= -2.3753564 sum_g rhops(g)= -0.3604849
Delta V(G=0): 0.197644Ry, 5.378158eV
formf: eself= 210.64152
formf: vps(g=0)= -0.0099318 rhops(g=0)= -0.0039320
formf: sum_g vps(g)= -2.2958559 sum_g rhops(g)= -0.5407274
formf: vps(g=0)= -0.0098462 rhops(g=0)= -0.0026213
formf: sum_g vps(g)= -2.3753564 sum_g rhops(g)= -0.3604849
Delta V(G=0): 0.197644Ry, 5.378158eV
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1 0.00003 42.6 2.5 -211.98286 -211.93099 -211.93017 -211.93014 0.0000 -0.0006 -0.0001 -0.0041
Delta V(G=0): 0.197669Ry, 5.378846eV
2 0.00005 51.1 3.0 -211.98303 -211.93117 -211.93018 -211.93014 0.0000 -0.0007 -0.0001 -0.0049
Delta V(G=0): 0.197697Ry, 5.379598eV
3 0.00006 60.5 3.5 -211.98321 -211.93136 -211.93020 -211.93014 0.0000 -0.0008 -0.0001 -0.0058
Delta V(G=0): 0.197727Ry, 5.380418eV
4 0.00007 70.7 4.1 -211.98341 -211.93156 -211.93021 -211.93014 0.0000 -0.0009 -0.0001 -0.0067
Delta V(G=0): 0.197759Ry, 5.381307eV
5 0.00007 81.9 4.7 -211.98362 -211.93179 -211.93022 -211.93014 0.0000 -0.0009 -0.0001 -0.0077
Delta V(G=0): 0.197795Ry, 5.382267eV
6 0.00008 94.1 5.4 -211.98385 -211.93203 -211.93022 -211.93015 0.0000 -0.0010 -0.0001 -0.0088
Delta V(G=0): 0.197833Ry, 5.383300eV
7 0.00009 107.2 6.2 -211.98410 -211.93228 -211.93023 -211.93015 0.0000 -0.0010 -0.0001 -0.0100
Delta V(G=0): 0.197873Ry, 5.384406eV
8 0.00010 121.1 6.9 -211.98436 -211.93256 -211.93024 -211.93015 0.0000 -0.0010 -0.0001 -0.0113
Delta V(G=0): 0.197917Ry, 5.385585eV
9 0.00011 135.9 7.7 -211.98465 -211.93285 -211.93026 -211.93015 0.0000 -0.0010 -0.0001 -0.0126
* Physical Quantities at step: 10
Delta V(G=0): 0.197963Ry, 5.386840eV
10 0.00013 151.5 8.5 -211.98494 -211.93316 -211.93028 -211.93016 0.0000 -0.0009 -0.0001 -0.0140
writing restart file: /scratch_local/acv0/tmp//cp_94.save
restart file written in 0.113 sec.
Averaged Physical Quantities
accomulated this run
ekinc : 0.00008 0.00008 (AU)
ekin : 94.60340 94.60340 (AU)
epot : -343.05684 -343.05684 (AU)
total energy : -211.98380 -211.98380 (AU)
temperature : 5.25187 5.25187 (K )
enthalpy : -211.93198 -211.93198 (AU)
econs : -211.93022 -211.93022 (AU)
pressure : -2.51389 -2.51389 (Gpa)
volume : 1524.83158 1524.83158 (AU)
initialize : 6.94s CPU
total_time : 7.03s CPU ( 10 calls, 0.703 s avg)
formf : 0.51s CPU ( 11 calls, 0.047 s avg)
rhoofr : 2.50s CPU ( 10 calls, 0.250 s avg)
vofrho : 0.63s CPU ( 10 calls, 0.063 s avg)
dforce : 1.13s CPU ( 240 calls, 0.005 s avg)
calphi : 0.06s CPU ( 10 calls, 0.006 s avg)
ortho : 0.30s CPU ( 10 calls, 0.030 s avg)
ortho_iter : 0.03s CPU ( 10 calls, 0.003 s avg)
rsg : 0.01s CPU ( 10 calls, 0.001 s avg)
rhoset : 0.04s CPU ( 10 calls, 0.004 s avg)
updatc : 0.03s CPU ( 10 calls, 0.003 s avg)
newd : 0.77s CPU ( 10 calls, 0.077 s avg)
calbec : 0.04s CPU ( 11 calls, 0.003 s avg)
prefor : 0.03s CPU ( 21 calls, 0.001 s avg)
strucf : 0.02s CPU ( 11 calls, 0.002 s avg)
nlfl : 0.01s CPU ( 10 calls, 0.001 s avg)
nlfq : 0.32s CPU ( 10 calls, 0.032 s avg)
rhov : 0.17s CPU ( 10 calls, 0.017 s avg)
nlsm1 : 0.20s CPU ( 31 calls, 0.006 s avg)
nlsm2 : 0.32s CPU ( 10 calls, 0.032 s avg)
fft : 1.38s CPU ( 130 calls, 0.011 s avg)
ffts : 0.04s CPU ( 20 calls, 0.002 s avg)
fftw : 0.95s CPU ( 720 calls, 0.001 s avg)
fftb : 0.25s CPU ( 2940 calls, 0.000 s avg)
CP : 14.09s CPU time, 14.27s wall time
This run was terminated on: 9:27:57 14Jul2009
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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