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|
=------------------------------------------------------------------------------=
CP: variable-cell Car-Parrinello molecular dynamics
using norm-conserving and ultrasoft Vanderbilt pseudopotentials
Version: 4.0 - Mon Apr 28 15:32:33 CEST 2008
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: 16:34:51 28Apr2008
Serial Build
Warning: card &CELL ignored
Warning: card CELL_DYNAMICS = 'NONE', ignored
Warning: card / ignored
Job Title: MD Simulation
Atomic Pseudopotentials Parameters
----------------------------------
Reading pseudopotential for specie # 1 from file :
/home/giannozz/espresso/pseudo/O.pz-rrkjus.UPF
file type is 20: UPF
Reading pseudopotential for specie # 2 from file :
/home/giannozz/espresso/pseudo/Mg.pz-n-vbc.UPF
file type is 20: UPF
Main Simulation Parameters (from input)
---------------------------------------
Restart Mode = 1 restart
Number of MD Steps = 20
Print out every 100 MD Steps
Reads from unit = 50
Writes to unit = 50
MD Simulation time step = 10.00
Electronic fictitious mass (emass) = 250.00
emass cut-off = 3.00
Simulation Cell Parameters (from input)
external pressure = 0.00 [GPa]
wmass (calculated) = 8865.47 [AU]
ibrav = 1
alat = 15.91200000
a1 = 15.91200000 0.00000000 0.00000000
a2 = 0.00000000 15.91200000 0.00000000
a3 = 0.00000000 0.00000000 15.91200000
b1 = 0.06284565 0.00000000 0.00000000
b2 = 0.00000000 0.06284565 0.00000000
b3 = 0.00000000 0.00000000 0.06284565
omega = 4028.78703053
Energy Cut-offs
---------------
Ecutwfc = 20.0 Ry, Ecutrho = 160.0 Ry, Ecuts = 80.0 Ry
Gcutwfc = 11.3 , Gcutrho = 32.0 Gcuts = 22.7
NOTA BENE: refg, mmx = 0.050000 3840
Eigenvalues calculated without the kinetic term contribution
Orthog. with lagrange multipliers : eps = 0.10E-07, max = 30
verlet algorithm for electron dynamics
with friction frice = 0.0500 , 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 = 256, of States = 128
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 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 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 192 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 = 32 mass = 1822.89 (a.u.), 1.00 (amu) rcmax = 0.50 (a.u.)
0.066300 0.066300 4.044300
4.044300 4.044300 4.044300
4.044300 0.066300 8.022300
0.066300 4.044300 8.022300
0.066300 0.066300 12.000300
4.044300 4.044300 12.000300
4.044300 0.066300 15.978300
0.066300 4.044300 15.978300
0.066300 8.022300 4.044300
4.044300 12.000300 4.044300
4.044300 8.022300 8.022300
0.066300 12.000300 8.022300
0.066300 8.022300 12.000300
4.044300 12.000300 12.000300
4.044300 8.022300 15.978300
0.066300 12.000300 15.978300
8.022300 0.066300 4.044300
12.000300 4.044300 4.044300
12.000300 0.066300 8.022300
8.022300 4.044300 8.022300
8.022300 0.066300 12.000300
12.000300 4.044300 12.000300
12.000300 0.066300 15.978300
8.022300 4.044300 15.978300
8.022300 8.022300 4.044300
12.000300 12.000300 4.044300
12.000300 8.022300 8.022300
8.022300 12.000300 8.022300
8.022300 8.022300 12.000300
12.000300 12.000300 12.000300
12.000300 8.022300 15.978300
8.022300 12.000300 15.978300
Species 2 atoms = 32 mass = 1822.89 (a.u.), 1.00 (amu) rcmax = 0.50 (a.u.)
0.066300 0.066300 0.066300
4.044300 4.044300 0.066300
4.044300 0.066300 4.044300
0.066300 4.044300 4.044300
0.066300 0.066300 8.022300
4.044300 4.044300 8.022300
4.044300 0.066300 12.000300
0.066300 4.044300 12.000300
0.066300 8.022300 0.066300
4.044300 12.000300 0.066300
4.044300 8.022300 4.044300
0.066300 12.000300 4.044300
0.066300 8.022300 8.022300
4.044300 12.000300 8.022300
4.044300 8.022300 12.000300
0.066300 12.000300 12.000300
8.022300 0.066300 0.066300
12.000300 4.044300 0.066300
12.000300 0.066300 4.044300
8.022300 4.044300 4.044300
8.022300 0.066300 8.022300
12.000300 4.044300 8.022300
12.000300 0.066300 12.000300
8.022300 4.044300 12.000300
8.022300 8.022300 0.066300
12.000300 12.000300 0.066300
12.000300 8.022300 4.044300
8.022300 12.000300 4.044300
8.022300 8.022300 8.022300
12.000300 12.000300 8.022300
12.000300 8.022300 12.000300
8.022300 12.000300 12.000300
Ionic position will be re-read from restart file
All atoms are allowed to move
Ionic temperature is not controlled
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
=====================================
| BERRY PHASE ELECTRIC FIELD 1
=====================================
| direction = 3
| intensity = 0.00100 a.u.
=====================================
Verbosity: iprsta = 1
Simulation dimensions initialization
------------------------------------
unit vectors of full simulation cell
in real space: in reciprocal space (units 2pi/alat):
1 15.9120 0.0000 0.0000 1.0000 0.0000 0.0000
2 0.0000 15.9120 0.0000 0.0000 1.0000 0.0000
3 0.0000 0.0000 15.9120 0.0000 0.0000 1.0000
Stick Mesh
----------
nst = 1617, nstw = 203, nsts = 805
PEs n.st n.stw n.sts n.g n.gw n.gs
1 3233 405 1609 137929 6043 48693
0 3233 405 1609 137929 6043 48693
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.
45 45 45 45 45 45 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 45 45 45
Local number of cell to store the grid ( nnrx ) = 91125
Number of x-y planes for each processors:
nr3sl = 45
Small Box Real Mesh
-------------------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
30 30 30 30 30 30 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 30 30 30
Local number of cell to store the grid ( nnrx ) = 27000
unit vectors of box grid cell
in real space: in reciprocal space:
6.6300 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 6.6300 0.0000 0.0000 1.0000 0.0000
0.0000 0.0000 6.6300 0.0000 0.0000 1.0000
Reciprocal Space Mesh
---------------------
Large Mesh
PE Global(ngmt) Local(ngm) MaxLocal(ngmx)
1 68965 68965 68965
Smooth Mesh
PE Global(ngst) Local(ngs) MaxLocal(ngsx)
1 24347 24347 24347
Wave function Mesh
PE Global(ngwt) Local(ngw) MaxLocal(ngwx)
1 3022 3022 3022
Small box Mesh
ngb = 4970 not distributed to processors
System geometry initialization
------------------------------
Scaled positions from standard input
O 0.416667E-02 0.416667E-02 0.254167E+00
O 0.254167E+00 0.254167E+00 0.254167E+00
O 0.254167E+00 0.416667E-02 0.504167E+00
O 0.416667E-02 0.254167E+00 0.504167E+00
O 0.416667E-02 0.416667E-02 0.754167E+00
O 0.254167E+00 0.254167E+00 0.754167E+00
O 0.254167E+00 0.416667E-02 0.100417E+01
O 0.416667E-02 0.254167E+00 0.100417E+01
O 0.416667E-02 0.504167E+00 0.254167E+00
O 0.254167E+00 0.754167E+00 0.254167E+00
O 0.254167E+00 0.504167E+00 0.504167E+00
O 0.416667E-02 0.754167E+00 0.504167E+00
O 0.416667E-02 0.504167E+00 0.754167E+00
O 0.254167E+00 0.754167E+00 0.754167E+00
O 0.254167E+00 0.504167E+00 0.100417E+01
O 0.416667E-02 0.754167E+00 0.100417E+01
O 0.504167E+00 0.416667E-02 0.254167E+00
O 0.754167E+00 0.254167E+00 0.254167E+00
O 0.754167E+00 0.416667E-02 0.504167E+00
O 0.504167E+00 0.254167E+00 0.504167E+00
O 0.504167E+00 0.416667E-02 0.754167E+00
O 0.754167E+00 0.254167E+00 0.754167E+00
O 0.754167E+00 0.416667E-02 0.100417E+01
O 0.504167E+00 0.254167E+00 0.100417E+01
O 0.504167E+00 0.504167E+00 0.254167E+00
O 0.754167E+00 0.754167E+00 0.254167E+00
O 0.754167E+00 0.504167E+00 0.504167E+00
O 0.504167E+00 0.754167E+00 0.504167E+00
O 0.504167E+00 0.504167E+00 0.754167E+00
O 0.754167E+00 0.754167E+00 0.754167E+00
O 0.754167E+00 0.504167E+00 0.100417E+01
O 0.504167E+00 0.754167E+00 0.100417E+01
Mg 0.416667E-02 0.416667E-02 0.416667E-02
Mg 0.254167E+00 0.254167E+00 0.416667E-02
Mg 0.254167E+00 0.416667E-02 0.254167E+00
Mg 0.416667E-02 0.254167E+00 0.254167E+00
Mg 0.416667E-02 0.416667E-02 0.504167E+00
Mg 0.254167E+00 0.254167E+00 0.504167E+00
Mg 0.254167E+00 0.416667E-02 0.754167E+00
Mg 0.416667E-02 0.254167E+00 0.754167E+00
Mg 0.416667E-02 0.504167E+00 0.416667E-02
Mg 0.254167E+00 0.754167E+00 0.416667E-02
Mg 0.254167E+00 0.504167E+00 0.254167E+00
Mg 0.416667E-02 0.754167E+00 0.254167E+00
Mg 0.416667E-02 0.504167E+00 0.504167E+00
Mg 0.254167E+00 0.754167E+00 0.504167E+00
Mg 0.254167E+00 0.504167E+00 0.754167E+00
Mg 0.416667E-02 0.754167E+00 0.754167E+00
Mg 0.504167E+00 0.416667E-02 0.416667E-02
Mg 0.754167E+00 0.254167E+00 0.416667E-02
Mg 0.754167E+00 0.416667E-02 0.254167E+00
Mg 0.504167E+00 0.254167E+00 0.254167E+00
Mg 0.504167E+00 0.416667E-02 0.504167E+00
Mg 0.754167E+00 0.254167E+00 0.504167E+00
Mg 0.754167E+00 0.416667E-02 0.754167E+00
Mg 0.504167E+00 0.254167E+00 0.754167E+00
Mg 0.504167E+00 0.504167E+00 0.416667E-02
Mg 0.754167E+00 0.754167E+00 0.416667E-02
Mg 0.754167E+00 0.504167E+00 0.254167E+00
Mg 0.504167E+00 0.754167E+00 0.254167E+00
Mg 0.504167E+00 0.504167E+00 0.504167E+00
Mg 0.754167E+00 0.754167E+00 0.504167E+00
Mg 0.754167E+00 0.504167E+00 0.754167E+00
Mg 0.504167E+00 0.754167E+00 0.754167E+00
ibrav = 1 cell parameters
15.91200 0.00000 0.00000
0.00000 15.91200 0.00000
0.00000 0.00000 15.91200
Pseudopotentials initialization
-------------------------------
nlinit nh(is), ngb, is, kkbeta, lmaxq = 8 4970 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
3.2181 0.0000
0.0000 12.0575
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: /mgo_50.save
restart file read in 0.090 sec.
nprint_nfi= -2
nprint_nfi= 2
formf: eself=1021.29224
formf: vps(g=0)= -0.0002527 rhops(g=0)= -0.0014893
formf: sum_g vps(g)= 1.0836538 sum_g rhops(g)= -4.2308845
formf: vps(g=0)= 0.0012432 rhops(g=0)= -0.0004964
formf: sum_g vps(g)= 1.6241241 sum_g rhops(g)= -1.4102948
Delta V(G=0): 0.049906Ry, 1.358014eV
Initial random displacement of el. coordinates
Amplitude = 0.020000
Initialize Berry phase electric field
#not found, gtable: 405.000000000000
#not found, gtabin: 405.000000000000
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
3 ******** 0.0 27.4 -121.75353 -121.73721 -121.72888 332.36893 0.0000 0.0000 0.0000 0.0000
Elct. dipole 1 15.262498 Ionic dipole 1 1.060800
4 ******** 0.0 41.7 -532.22084 -532.20452 -532.19183 -247.84583 0.0000 0.0000 0.0000 0.0000
Elct. dipole 1 15.214072 Ionic dipole 1 1.105861
5 39.37112 0.0 4.3 -138.99908 -138.98291 -138.98161 -99.61050 0.0000 0.0000 0.0000 0.0000
Elct. dipole 1 15.057603 Ionic dipole 1 1.110277
6 ******** 0.0 19.3 -338.41362 -338.39716 -338.39129 41.84537 0.0000 0.0000 0.0000 0.0000
Elct. dipole 1 15.363748 Ionic dipole 1 1.092984
7 ******** 0.0 8.9 -484.96789 -484.95168 -484.94897 -361.73458 0.0000 0.0000 0.0000 0.0000
Elct. dipole 1 15.100734 Ionic dipole 1 1.100868
8 ******** 0.0 21.4 -221.10231 -221.08583 -221.07932 -120.96766 0.0000 0.0000 0.0000 0.0000
Elct. dipole 1 15.386663 Ionic dipole 1 1.099481
9 ******** 0.0 11.5 -463.67927 -463.66254 -463.65904 -191.43269 0.0000 0.0000 0.0000 0.0000
Elct. dipole 1 15.611830 Ionic dipole 1 1.110825
10 46.50437 0.0 13.2 -436.56730 -436.55098 -436.54696 -390.04260 0.0000 0.0000 0.0000 0.0000
Elct. dipole 1 15.223543 Ionic dipole 1 1.093967
11 ******** 0.0 9.3 -327.05866 -327.04220 -327.03936 -195.45104 0.0000 0.0000 0.0000 0.0000
Elct. dipole 1 15.423859 Ionic dipole 1 1.036924
12 ******** 0.0 17.3 -510.73047 -510.71403 -510.70876 -342.58784 0.0000 0.0000 0.0000 0.0000
Elct. dipole 1 15.444400 Ionic dipole 1 0.996913
13 29.07614 0.0 9.4 -419.77978 -419.76345 -419.76059 -390.68445 0.0000 0.0000 0.0000 0.0000
Elct. dipole 1 15.358016 Ionic dipole 1 0.979651
14 ******** 0.0 10.1 -417.88262 -417.86579 -417.86273 -289.11423 0.0000 0.0000 0.0000 0.0000
Elct. dipole 1 15.868829 Ionic dipole 1 0.960172
15 92.26172 0.0 9.3 -516.89817 -516.88144 -516.87860 -424.61688 0.0000 0.0000 0.0000 0.0000
Elct. dipole 1 15.819083 Ionic dipole 1 0.913716
16 34.60029 0.0 10.1 -431.93807 -431.92158 -431.91850 -397.31820 0.0000 0.0000 0.0000 0.0000
Elct. dipole 1 15.666908 Ionic dipole 1 0.829551
17 ******** 0.0 9.9 -477.49924 -477.48266 -477.47964 -373.22210 0.0000 0.0000 0.0000 0.0000
Elct. dipole 1 15.828772 Ionic dipole 1 0.755094
18 48.50876 0.0 6.1 -510.96635 -510.94983 -510.94796 -462.43921 0.0000 0.0000 0.0000 0.0000
Elct. dipole 1 15.813695 Ionic dipole 1 0.702685
19 41.06200 0.0 6.9 -458.62227 -458.63735 -458.63524 -417.57323 0.0000 0.0000 0.0000 0.0000
Elct. dipole 1 -15.724229 Ionic dipole 1 0.650587
20 74.14651 0.0 6.2 -509.38649 -509.40125 -509.39936 -435.25285 0.0000 0.0000 0.0000 0.0000
Elct. dipole 1 -15.342691 Ionic dipole 1 0.582394
21 28.02337 0.0 7.5 -507.03551 -507.05024 -507.04798 -479.02461 0.0000 0.0000 0.0000 0.0000
Elct. dipole 1 -15.219003 Ionic dipole 1 0.482692
* Physical Quantities at step: 22
total energy = -486.58027 Hartree a.u.
kinetic energy = 291.56641 Hartree a.u.
electrostatic energy = -728.32071 Hartree a.u.
esr = 0.00000 Hartree a.u.
eself = 1021.29224 Hartree a.u.
pseudopotential energy = -22.19572 Hartree a.u.
n-l pseudopotential energy = 105.27030 Hartree a.u.
exchange-correlation energy = -132.91518 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-14.61 -14.03 -13.98 -13.91 -13.89 -13.86 -13.81 -13.60 -13.57 -13.54
-13.52 -13.45 -13.44 -13.42 -13.39 -13.35 -13.34 -13.31 -13.29 -13.25
-13.23 -13.20 -13.12 -13.11 -13.03 -12.97 -12.96 -12.90 -12.86 -12.82
-12.75 -12.72 -0.42 -0.40 -0.35 -0.32 -0.02 0.02 0.10 0.49
0.51 0.53 0.56 0.56 0.60 0.61 0.65 0.65 0.67 0.71
0.77 0.93 0.99 1.00 1.03 1.05 1.08 1.10 1.12 1.15
1.17 1.18 1.19 1.43 1.48 1.53 1.54 1.57 1.63 1.85
1.88 1.92 1.95 1.98 1.99 2.01 2.03 2.06 2.10 2.11
2.16 2.18 2.24 2.26 2.29 2.31 2.36 2.50 2.52 2.54
2.57 2.58 2.63 3.00 3.02 3.04 3.09 3.11 3.11 3.12
3.15 3.18 3.20 3.22 3.23 3.26 3.27 3.29 3.31 3.33
3.34 3.36 3.38 3.39 3.41 3.41 3.42 3.43 3.46 3.47
3.48 3.49 3.54 3.56 3.58 3.86 3.89 3.91
Allocated memory (kb) = 102760
CELL_PARAMETERS
15.91200000 0.00000000 0.00000000
0.00000000 15.91200000 0.00000000
0.00000000 0.00000000 15.91200000
System Density [g/cm^3] : 0.1780
Center of mass square displacement (a.u.): 0.453232
ATOMIC_POSITIONS
Mg 0.660389E-01 0.256654E-01 0.624755E-01
Mg 0.404507E+01 0.406287E+01 0.616278E-01
Mg 0.403987E+01 0.990396E-01 0.403392E+01
Mg 0.838879E-01 0.405050E+01 0.405167E+01
Mg 0.915091E-01 0.754846E-01 0.802758E+01
Mg 0.407284E+01 0.405261E+01 0.804993E+01
Mg 0.402746E+01 0.501929E-01 0.120126E+02
Mg 0.636661E-01 0.406525E+01 0.119812E+02
Mg 0.741049E-01 0.801005E+01 0.645271E-01
Mg 0.406247E+01 0.120157E+02 0.630357E-01
Mg 0.407064E+01 0.802320E+01 0.404975E+01
Mg 0.545012E-01 0.120141E+02 0.405504E+01
Mg 0.865111E-01 0.801520E+01 0.803986E+01
Mg 0.405032E+01 0.119971E+02 0.801860E+01
Mg 0.401364E+01 0.803122E+01 0.119946E+02
Mg 0.657897E-01 0.120176E+02 0.120124E+02
Mg 0.803004E+01 0.521666E-01 0.934236E-01
Mg 0.119887E+02 0.406172E+01 0.748960E-01
Mg 0.119881E+02 0.776124E-01 0.403526E+01
Mg 0.800064E+01 0.404133E+01 0.406345E+01
Mg 0.801610E+01 0.492847E-01 0.802486E+01
Mg 0.119869E+02 0.404066E+01 0.801544E+01
Mg 0.119995E+02 0.779150E-01 0.120083E+02
Mg 0.801940E+01 0.404413E+01 0.119664E+02
Mg 0.801865E+01 0.801059E+01 0.732317E-01
Mg 0.120090E+02 0.120053E+02 0.850118E-01
Mg 0.119879E+02 0.802642E+01 0.407177E+01
Mg 0.802902E+01 0.120243E+02 0.406350E+01
Mg 0.800776E+01 0.803216E+01 0.801418E+01
Mg 0.119889E+02 0.120148E+02 0.803888E+01
Mg 0.119727E+02 0.802758E+01 0.120182E+02
Mg 0.802062E+01 0.119764E+02 0.120105E+02
O 0.624022E-01 0.485161E-01 0.402869E+01
O 0.404712E+01 0.404118E+01 0.402464E+01
O 0.404328E+01 0.625856E-01 0.802501E+01
O 0.919435E-01 0.401740E+01 0.803578E+01
O 0.691829E-01 0.578024E-01 0.119932E+02
O 0.403349E+01 0.402977E+01 0.119869E+02
O 0.406493E+01 0.652587E-01 0.159974E+02
O 0.418564E-01 0.405971E+01 0.159839E+02
O 0.855375E-01 0.801666E+01 0.405397E+01
O 0.404740E+01 0.119738E+02 0.403875E+01
O 0.404069E+01 0.801563E+01 0.799143E+01
O 0.626846E-01 0.120433E+02 0.802874E+01
O 0.850875E-01 0.801270E+01 0.119718E+02
O 0.401541E+01 0.120142E+02 0.120264E+02
O 0.407870E+01 0.802314E+01 0.159316E+02
O 0.909728E-01 0.120166E+02 0.159728E+02
O 0.806165E+01 0.419888E-01 0.403454E+01
O 0.120214E+02 0.404563E+01 0.404783E+01
O 0.119871E+02 0.435655E-01 0.803704E+01
O 0.803123E+01 0.405163E+01 0.796526E+01
O 0.800297E+01 0.586275E-01 0.119822E+02
O 0.120110E+02 0.404051E+01 0.120192E+02
O 0.119789E+02 0.342947E-01 0.159622E+02
O 0.803558E+01 0.404287E+01 0.159821E+02
O 0.803293E+01 0.800660E+01 0.403544E+01
O 0.119464E+02 0.119662E+02 0.403879E+01
O 0.120041E+02 0.801791E+01 0.803697E+01
O 0.803655E+01 0.120459E+02 0.798749E+01
O 0.799222E+01 0.799937E+01 0.119682E+02
O 0.119479E+02 0.120317E+02 0.120190E+02
O 0.119938E+02 0.805264E+01 0.160021E+02
O 0.805467E+01 0.119855E+02 0.159816E+02
ATOMIC_VELOCITIES
Mg -0.305461E-05 -0.102806E-03 0.127173E-04
Mg 0.310724E-04 0.945726E-04 -0.474535E-04
Mg 0.258182E-04 0.127368E-03 -0.165691E-05
Mg 0.553865E-04 0.464165E-04 0.735403E-04
Mg 0.122992E-03 0.562817E-04 0.684142E-04
Mg 0.130535E-03 0.557619E-05 0.156158E-03
Mg -0.582295E-04 -0.458851E-04 0.148423E-03
Mg -0.819937E-05 0.341428E-04 -0.561882E-05
Mg 0.480707E-04 -0.349921E-04 0.110727E-03
Mg 0.193831E-03 -0.139787E-06 0.158749E-03
Mg 0.193045E-03 0.748128E-05 -0.487704E-04
Mg -0.520424E-04 0.211364E-04 0.113756E-03
Mg 0.862722E-04 -0.522909E-04 0.346822E-04
Mg 0.608433E-04 0.422542E-04 0.261283E-04
Mg -0.140661E-03 -0.118312E-05 0.354017E-04
Mg -0.122132E-03 0.120500E-03 0.898615E-04
Mg 0.805091E-04 -0.554851E-04 0.152982E-03
Mg -0.509226E-04 0.699404E-04 0.146077E-03
Mg -0.450366E-04 0.419210E-04 0.149758E-04
Mg -0.271036E-04 -0.578848E-04 0.668898E-04
Mg -0.293825E-04 -0.382525E-04 0.520187E-04
Mg 0.545578E-05 -0.674454E-04 0.364080E-04
Mg -0.509725E-04 0.795943E-04 0.116109E-03
Mg 0.329122E-04 -0.133407E-03 -0.844921E-04
Mg 0.484340E-04 -0.524177E-04 0.881745E-04
Mg 0.531053E-04 -0.352285E-04 0.198818E-03
Mg -0.108950E-04 -0.396601E-04 0.203619E-03
Mg 0.435835E-04 0.949406E-04 0.632886E-04
Mg -0.464158E-05 0.633450E-04 -0.844134E-04
Mg -0.458045E-04 0.102042E-03 0.154498E-03
Mg -0.120402E-03 0.164157E-04 0.201310E-03
Mg -0.234437E-04 -0.628823E-04 0.146845E-03
O -0.173538E-04 -0.844996E-04 -0.884949E-04
O 0.808068E-04 0.313593E-05 -0.164958E-03
O -0.153719E-04 -0.672773E-04 -0.247530E-04
O 0.430306E-04 0.435958E-04 0.635952E-05
O 0.529380E-04 0.544257E-04 -0.107496E-03
O -0.122648E-03 -0.673664E-04 -0.336681E-04
O 0.502736E-04 0.209890E-04 -0.355115E-04
O -0.939554E-04 0.870670E-04 -0.136054E-03
O 0.838509E-04 -0.415286E-04 0.950933E-04
O 0.688004E-04 -0.155587E-03 -0.198923E-04
O -0.644731E-04 0.110636E-03 -0.274602E-03
O 0.339713E-04 0.553352E-04 -0.325032E-04
O 0.101302E-05 0.518201E-04 -0.193508E-03
O -0.262071E-04 0.503649E-04 -0.119565E-04
O 0.110903E-03 -0.246910E-04 -0.179782E-03
O -0.164296E-04 0.521498E-06 -0.153563E-03
O 0.200245E-03 -0.558496E-04 -0.934852E-04
O 0.173796E-03 0.373234E-04 -0.240780E-04
O -0.642303E-04 -0.280725E-04 -0.829919E-05
O 0.156362E-03 -0.113794E-03 -0.217837E-03
O -0.131608E-03 0.973482E-04 -0.500339E-04
O -0.107861E-03 0.110240E-03 0.691245E-04
O -0.112140E-03 -0.200308E-03 -0.152356E-03
O -0.404761E-04 0.600633E-04 -0.716473E-04
O 0.358444E-04 0.100032E-03 -0.677679E-04
O -0.171281E-03 -0.199042E-03 -0.317762E-04
O 0.155576E-04 -0.133670E-03 0.621869E-04
O -0.100742E-03 0.831535E-04 -0.203468E-03
O -0.150862E-03 -0.721145E-04 -0.193438E-03
O -0.272855E-03 0.264380E-05 0.397652E-04
O -0.696591E-04 0.131283E-03 -0.713060E-04
O 0.518194E-04 -0.100146E-03 -0.284593E-04
Forces acting on atoms (au):
Mg -0.347720E-02 0.568593E-02 -0.659991E-02
Mg -0.782887E-02 -0.440153E-02 -0.199013E-02
Mg -0.798408E-03 -0.306629E-02 0.520466E-02
Mg -0.781342E-02 -0.210506E-02 -0.438225E-02
Mg -0.305106E-02 0.275323E-02 0.384377E-02
Mg -0.136219E-02 0.265297E-02 -0.152452E-02
Mg -0.339899E-02 0.492335E-02 -0.485395E-02
Mg -0.294823E-02 -0.252547E-02 0.615778E-02
Mg -0.791501E-04 -0.366715E-02 0.100091E-02
Mg -0.220045E-02 -0.261860E-02 0.266270E-02
Mg -0.658118E-02 0.364524E-03 -0.460346E-02
Mg -0.561936E-02 -0.673616E-02 -0.441652E-03
Mg -0.157846E-02 -0.180874E-02 -0.377086E-02
Mg -0.565965E-02 -0.560945E-02 -0.193421E-02
Mg 0.111533E-02 -0.898543E-02 -0.501330E-02
Mg -0.554556E-02 0.173850E-02 -0.163860E-02
Mg -0.389857E-03 -0.577908E-02 -0.258546E-02
Mg -0.365538E-02 -0.355615E-02 0.879379E-03
Mg 0.241120E-02 -0.700821E-02 -0.658010E-02
Mg 0.430104E-02 -0.300901E-02 -0.587089E-02
Mg 0.103019E-02 0.411386E-02 -0.696069E-02
Mg -0.216877E-02 -0.257811E-02 -0.821319E-02
Mg 0.467673E-03 -0.638302E-02 -0.581700E-02
Mg -0.380756E-02 -0.251007E-02 -0.413170E-02
Mg 0.673168E-02 -0.266437E-02 0.412061E-02
Mg -0.618444E-03 0.109584E-02 -0.365649E-02
Mg -0.188992E-02 -0.236950E-02 -0.198629E-02
Mg -0.465007E-02 -0.144756E-02 -0.102558E-01
Mg 0.417411E-04 -0.302922E-02 -0.320516E-02
Mg -0.395854E-03 -0.635220E-02 -0.278203E-02
Mg -0.266423E-03 0.524488E-02 0.666620E-03
Mg -0.519139E-02 0.176970E-02 -0.164427E-02
O -0.256733E-01 -0.629069E-03 -0.911397E-02
O -0.177117E-01 -0.104073E-01 0.356992E-01
O 0.681614E-02 0.122515E-01 -0.281036E-01
O 0.132773E-03 -0.504310E-03 0.949289E-02
O -0.910989E-02 0.285363E-01 -0.265592E-01
O -0.580501E-02 -0.938788E-02 0.203972E-01
O 0.219846E-02 -0.106193E-01 -0.392249E-01
O 0.527853E-01 -0.758342E-02 0.309352E-01
O -0.384604E-01 0.709262E-02 -0.163522E-01
O 0.225742E-01 0.608150E-02 -0.105324E-01
O -0.795814E-02 0.209298E-01 0.417628E-01
O 0.334637E-01 -0.213508E-01 -0.208023E-02
O -0.313984E-01 -0.179734E-01 0.171153E-01
O 0.370250E-01 0.265395E-02 -0.260000E-01
O 0.109637E-01 0.156222E-01 0.308409E-01
O -0.320313E-01 -0.236809E-02 -0.391626E-01
O -0.370746E-01 0.876217E-02 0.474921E-01
O -0.127873E-01 0.488981E-01 0.105210E-01
O 0.102211E-01 0.313907E-01 -0.231131E-02
O 0.770595E-02 0.275079E-02 -0.396254E-02
O 0.336798E-01 0.431208E-01 -0.515762E-02
O -0.359668E-01 -0.186491E-01 0.632383E-02
O -0.510462E-02 0.602229E-02 0.554702E-01
O 0.103651E-02 -0.437442E-01 0.157514E-01
O 0.583616E-02 0.273044E-01 -0.260586E-01
O 0.562909E-01 0.199407E-01 0.104943E-01
O 0.295910E-01 -0.114197E-01 0.182555E-02
O -0.531215E-02 -0.398358E-01 0.917451E-02
O -0.197945E-01 0.179979E-01 0.121019E-01
O 0.212810E-01 0.119475E-01 -0.614206E-02
O 0.112181E-01 -0.708724E-01 -0.226768E-01
O 0.624516E-02 0.119092E-01 -0.160548E-01
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 6.35 0.4618
2 4.38 0.4467
22 41.65340 0.0 5.4 -486.58027 -486.59490 -486.59327 -444.93987 0.0000 0.0000 0.0000 0.0000
Elct. dipole 1 -15.011435 Ionic dipole 1 0.378438
writing restart file: /mgo_50.save
restart file written in 0.175 sec.
Averaged Physical Quantities
accomulated this run
ekinc : 119.18890 131.10779 (AU)
ekin : 348.21817 359.49688 (AU)
epot : -882.94237 -882.08244 (AU)
total energy : -427.57446 -415.60409 (AU)
temperature : 11.61042 12.77147 (K )
enthalpy : -377.81262 -415.59388 (AU)
econs : -427.56165 -415.58999 (AU)
pressure : -2.35854 0.00000 (Gpa)
volume : 4028.78703 4028.78703 (AU)
initialize : 2.76s CPU
total_time : 126.05s CPU ( 20 calls, 6.302 s avg)
formf : 0.06s CPU
rhoofr : 6.65s CPU ( 20 calls, 0.332 s avg)
vofrho : 4.59s CPU ( 20 calls, 0.229 s avg)
dforce : 21.41s CPU ( 1280 calls, 0.017 s avg)
calphi : 0.97s CPU ( 20 calls, 0.048 s avg)
ortho : 4.90s CPU ( 20 calls, 0.245 s avg)
ortho_iter : 1.14s CPU ( 20 calls, 0.057 s avg)
rsg : 0.10s CPU ( 20 calls, 0.005 s avg)
rhoset : 0.45s CPU ( 20 calls, 0.022 s avg)
updatc : 0.43s CPU ( 20 calls, 0.021 s avg)
gram : 0.70s CPU
newd : 20.09s CPU ( 20 calls, 1.004 s avg)
calbec : 2.47s CPU ( 41 calls, 0.060 s avg)
prefor : 0.56s CPU ( 41 calls, 0.014 s avg)
strucf : 0.19s CPU ( 21 calls, 0.009 s avg)
nlfl : 0.15s CPU ( 20 calls, 0.007 s avg)
nlfq : 5.50s CPU ( 20 calls, 0.275 s avg)
set_cc : 0.72s CPU ( 20 calls, 0.036 s avg)
rhov : 1.82s CPU ( 20 calls, 0.091 s avg)
nlsm1 : 4.83s CPU ( 81 calls, 0.060 s avg)
nlsm2 : 5.41s CPU ( 20 calls, 0.271 s avg)
forcecc : 1.28s CPU ( 20 calls, 0.064 s avg)
fft : 2.17s CPU ( 100 calls, 0.022 s avg)
ffts : 0.17s CPU ( 40 calls, 0.004 s avg)
fftw : 9.88s CPU ( 3840 calls, 0.003 s avg)
fftb : 13.54s CPU ( 14080 calls, 0.001 s avg)
CP : 2m 8.96s CPU time, 2m 9.39s wall time
This run was terminated on: 16:37: 1 28Apr2008
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
|
