mirror of https://gitlab.com/QEF/q-e.git
735 lines
31 KiB
Plaintext
735 lines
31 KiB
Plaintext
=------------------------------------------------------------------------------=
|
|
|
|
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: 16:23:12 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 from_scratch
|
|
Number of MD Steps = 1
|
|
Print out every 1 MD Steps
|
|
Reads from unit = 50
|
|
Writes to unit = 50
|
|
MD Simulation time step = 1.00
|
|
Electronic fictitious mass (emass) = 1000.00
|
|
emass cut-off = 4.00
|
|
|
|
Simulation Cell Parameters (from input)
|
|
external pressure = 0.00 [GPa]
|
|
wmass (calculated) = 160952.54 [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
|
|
|
|
========================================
|
|
| CONJUGATE GRADIENT |
|
|
========================================
|
|
| iterations = 250 |
|
|
| conv_thr = 0.00000001000 a.u. |
|
|
| passop = 0.30000 a.u. |
|
|
| niter_cg_restart = 20 |
|
|
========================================
|
|
|
|
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
|
|
Orthog. with Gram-Schmidt
|
|
Electron dynamics with newton equations
|
|
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 not allowed to move
|
|
Ionic position (from input)
|
|
sorted by specie, and converted to real a.u. coordinates
|
|
Species 1 atoms = 32 mass = 21892.89 (a.u.), 12.01 (amu) rcmax = 0.80 (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 = 44296.19 (a.u.), 24.30 (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 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
|
|
|
|
=====================================
|
|
| BERRY PHASE ELECTRIC FIELD 1
|
|
=====================================
|
|
| direction = 3
|
|
| intensity = 0.00000 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
|
|
|
|
|
|
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
|
|
|
|
|
|
|
|
Wave Initialization: random initial wave-functions
|
|
Occupation number from init
|
|
nbnd = 128
|
|
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
|
|
|
|
formf: eself= 676.60611
|
|
formf: vps(g=0)= -0.0020774 rhops(g=0)= -0.0014893
|
|
formf: sum_g vps(g)= -1.4455266 sum_g rhops(g)= -1.0530008
|
|
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): 0.108296Ry, 2.946897eV
|
|
Initialize Berry phase electric field
|
|
#not found, gtable: 405.000000000000
|
|
#not found, gtabin: 405.000000000000
|
|
|
|
* Physical Quantities at step: 1
|
|
PERFORMING CONJUGATE GRADIENT MINIMIZATION OF EL. STATES
|
|
|
|
|
|
|
|
total energy = -547.27009 Hartree a.u.
|
|
kinetic energy = 235.43107 Hartree a.u.
|
|
electrostatic energy = -588.81032 Hartree a.u.
|
|
esr = 0.00000 Hartree a.u.
|
|
eself = 676.60611 Hartree a.u.
|
|
pseudopotential energy = -167.88011 Hartree a.u.
|
|
n-l pseudopotential energy = 108.84078 Hartree a.u.
|
|
exchange-correlation energy = -134.85151 Hartree a.u.
|
|
average potential = 0.00000 Hartree a.u.
|
|
|
|
|
|
|
|
Eigenvalues (eV), kp = 1 , spin = 1
|
|
|
|
-14.79 -14.01 -14.01 -14.01 -14.01 -14.01 -14.01 -13.53 -13.53 -13.53
|
|
-13.53 -13.53 -13.53 -13.53 -13.53 -13.53 -13.53 -13.53 -13.53 -13.47
|
|
-13.47 -13.47 -13.47 -13.14 -13.14 -13.14 -13.11 -13.11 -13.11 -13.11
|
|
-13.11 -13.11 -2.27 -2.27 -2.27 -2.27 -1.83 -1.83 -1.83 -1.15
|
|
-1.15 -1.15 -1.15 -1.15 -1.15 -1.15 -1.15 -1.15 -1.15 -1.15
|
|
-1.15 -0.69 -0.69 -0.69 -0.69 -0.69 -0.69 -0.69 -0.69 -0.69
|
|
-0.69 -0.69 -0.69 -0.21 -0.21 -0.21 -0.21 -0.21 -0.21 0.33
|
|
0.33 0.33 0.33 0.33 0.33 0.33 0.33 0.33 0.33 0.33
|
|
0.33 0.63 0.63 0.63 0.63 0.63 0.63 1.02 1.02 1.02
|
|
1.02 1.02 1.02 1.75 1.75 1.75 1.75 1.75 1.75 1.75
|
|
1.75 1.75 1.75 1.75 1.75 1.87 1.87 1.87 1.87 1.87
|
|
1.87 1.87 1.87 1.87 1.87 1.87 1.87 1.92 1.92 1.92
|
|
1.92 1.92 1.92 1.92 1.92 2.46 2.46 2.46
|
|
|
|
Allocated memory (kb) = 235460
|
|
|
|
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] : 3.2319
|
|
|
|
|
|
Center of mass square displacement (a.u.): 0.000000
|
|
|
|
Total stress (GPa)
|
|
-51.88781488 0.00008337 0.00008276
|
|
0.00008337 -51.88779953 0.00008457
|
|
0.00008276 0.00008457 -51.88778260
|
|
ATOMIC_POSITIONS
|
|
Mg 0.663000E-01 0.663000E-01 0.663000E-01
|
|
Mg 0.404430E+01 0.404430E+01 0.663000E-01
|
|
Mg 0.404430E+01 0.663000E-01 0.404430E+01
|
|
Mg 0.663000E-01 0.404430E+01 0.404430E+01
|
|
Mg 0.663000E-01 0.663000E-01 0.802230E+01
|
|
Mg 0.404430E+01 0.404430E+01 0.802230E+01
|
|
Mg 0.404430E+01 0.663000E-01 0.120003E+02
|
|
Mg 0.663000E-01 0.404430E+01 0.120003E+02
|
|
Mg 0.663000E-01 0.802230E+01 0.663000E-01
|
|
Mg 0.404430E+01 0.120003E+02 0.663000E-01
|
|
Mg 0.404430E+01 0.802230E+01 0.404430E+01
|
|
Mg 0.663000E-01 0.120003E+02 0.404430E+01
|
|
Mg 0.663000E-01 0.802230E+01 0.802230E+01
|
|
Mg 0.404430E+01 0.120003E+02 0.802230E+01
|
|
Mg 0.404430E+01 0.802230E+01 0.120003E+02
|
|
Mg 0.663000E-01 0.120003E+02 0.120003E+02
|
|
Mg 0.802230E+01 0.663000E-01 0.663000E-01
|
|
Mg 0.120003E+02 0.404430E+01 0.663000E-01
|
|
Mg 0.120003E+02 0.663000E-01 0.404430E+01
|
|
Mg 0.802230E+01 0.404430E+01 0.404430E+01
|
|
Mg 0.802230E+01 0.663000E-01 0.802230E+01
|
|
Mg 0.120003E+02 0.404430E+01 0.802230E+01
|
|
Mg 0.120003E+02 0.663000E-01 0.120003E+02
|
|
Mg 0.802230E+01 0.404430E+01 0.120003E+02
|
|
Mg 0.802230E+01 0.802230E+01 0.663000E-01
|
|
Mg 0.120003E+02 0.120003E+02 0.663000E-01
|
|
Mg 0.120003E+02 0.802230E+01 0.404430E+01
|
|
Mg 0.802230E+01 0.120003E+02 0.404430E+01
|
|
Mg 0.802230E+01 0.802230E+01 0.802230E+01
|
|
Mg 0.120003E+02 0.120003E+02 0.802230E+01
|
|
Mg 0.120003E+02 0.802230E+01 0.120003E+02
|
|
Mg 0.802230E+01 0.120003E+02 0.120003E+02
|
|
O 0.663000E-01 0.663000E-01 0.404430E+01
|
|
O 0.404430E+01 0.404430E+01 0.404430E+01
|
|
O 0.404430E+01 0.663000E-01 0.802230E+01
|
|
O 0.663000E-01 0.404430E+01 0.802230E+01
|
|
O 0.663000E-01 0.663000E-01 0.120003E+02
|
|
O 0.404430E+01 0.404430E+01 0.120003E+02
|
|
O 0.404430E+01 0.663000E-01 0.159783E+02
|
|
O 0.663000E-01 0.404430E+01 0.159783E+02
|
|
O 0.663000E-01 0.802230E+01 0.404430E+01
|
|
O 0.404430E+01 0.120003E+02 0.404430E+01
|
|
O 0.404430E+01 0.802230E+01 0.802230E+01
|
|
O 0.663000E-01 0.120003E+02 0.802230E+01
|
|
O 0.663000E-01 0.802230E+01 0.120003E+02
|
|
O 0.404430E+01 0.120003E+02 0.120003E+02
|
|
O 0.404430E+01 0.802230E+01 0.159783E+02
|
|
O 0.663000E-01 0.120003E+02 0.159783E+02
|
|
O 0.802230E+01 0.663000E-01 0.404430E+01
|
|
O 0.120003E+02 0.404430E+01 0.404430E+01
|
|
O 0.120003E+02 0.663000E-01 0.802230E+01
|
|
O 0.802230E+01 0.404430E+01 0.802230E+01
|
|
O 0.802230E+01 0.663000E-01 0.120003E+02
|
|
O 0.120003E+02 0.404430E+01 0.120003E+02
|
|
O 0.120003E+02 0.663000E-01 0.159783E+02
|
|
O 0.802230E+01 0.404430E+01 0.159783E+02
|
|
O 0.802230E+01 0.802230E+01 0.404430E+01
|
|
O 0.120003E+02 0.120003E+02 0.404430E+01
|
|
O 0.120003E+02 0.802230E+01 0.802230E+01
|
|
O 0.802230E+01 0.120003E+02 0.802230E+01
|
|
O 0.802230E+01 0.802230E+01 0.120003E+02
|
|
O 0.120003E+02 0.120003E+02 0.120003E+02
|
|
O 0.120003E+02 0.802230E+01 0.159783E+02
|
|
O 0.802230E+01 0.120003E+02 0.159783E+02
|
|
|
|
ATOMIC_VELOCITIES
|
|
Mg 0.000000E+00 0.000000E+00 0.000000E+00
|
|
Mg 0.000000E+00 0.000000E+00 0.000000E+00
|
|
Mg 0.000000E+00 0.000000E+00 0.000000E+00
|
|
Mg 0.000000E+00 0.000000E+00 0.000000E+00
|
|
Mg 0.000000E+00 0.000000E+00 0.000000E+00
|
|
Mg 0.000000E+00 0.000000E+00 0.000000E+00
|
|
Mg 0.000000E+00 0.000000E+00 0.000000E+00
|
|
Mg 0.000000E+00 0.000000E+00 0.000000E+00
|
|
Mg 0.000000E+00 0.000000E+00 0.000000E+00
|
|
Mg 0.000000E+00 0.000000E+00 0.000000E+00
|
|
Mg 0.000000E+00 0.000000E+00 0.000000E+00
|
|
Mg 0.000000E+00 0.000000E+00 0.000000E+00
|
|
Mg 0.000000E+00 0.000000E+00 0.000000E+00
|
|
Mg 0.000000E+00 0.000000E+00 0.000000E+00
|
|
Mg 0.000000E+00 0.000000E+00 0.000000E+00
|
|
Mg 0.000000E+00 0.000000E+00 0.000000E+00
|
|
Mg 0.000000E+00 0.000000E+00 0.000000E+00
|
|
Mg 0.000000E+00 0.000000E+00 0.000000E+00
|
|
Mg 0.000000E+00 0.000000E+00 0.000000E+00
|
|
Mg 0.000000E+00 0.000000E+00 0.000000E+00
|
|
Mg 0.000000E+00 0.000000E+00 0.000000E+00
|
|
Mg 0.000000E+00 0.000000E+00 0.000000E+00
|
|
Mg 0.000000E+00 0.000000E+00 0.000000E+00
|
|
Mg 0.000000E+00 0.000000E+00 0.000000E+00
|
|
Mg 0.000000E+00 0.000000E+00 0.000000E+00
|
|
Mg 0.000000E+00 0.000000E+00 0.000000E+00
|
|
Mg 0.000000E+00 0.000000E+00 0.000000E+00
|
|
Mg 0.000000E+00 0.000000E+00 0.000000E+00
|
|
Mg 0.000000E+00 0.000000E+00 0.000000E+00
|
|
Mg 0.000000E+00 0.000000E+00 0.000000E+00
|
|
Mg 0.000000E+00 0.000000E+00 0.000000E+00
|
|
Mg 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
O 0.000000E+00 0.000000E+00 0.000000E+00
|
|
|
|
Forces acting on atoms (au):
|
|
Mg -0.663936E-05 -0.648055E-05 -0.629669E-05
|
|
Mg -0.673548E-05 -0.643233E-05 -0.645183E-05
|
|
Mg -0.658358E-05 -0.666289E-05 -0.632697E-05
|
|
Mg -0.648698E-05 -0.676978E-05 -0.684140E-05
|
|
Mg -0.655990E-05 -0.661621E-05 -0.639941E-05
|
|
Mg -0.671225E-05 -0.661797E-05 -0.658300E-05
|
|
Mg -0.623172E-05 -0.634797E-05 -0.648709E-05
|
|
Mg -0.639960E-05 -0.616207E-05 -0.600081E-05
|
|
Mg -0.658190E-05 -0.642018E-05 -0.661360E-05
|
|
Mg -0.661288E-05 -0.623246E-05 -0.625361E-05
|
|
Mg -0.644342E-05 -0.632336E-05 -0.660960E-05
|
|
Mg -0.653561E-05 -0.620553E-05 -0.633554E-05
|
|
Mg -0.662974E-05 -0.637704E-05 -0.637936E-05
|
|
Mg -0.646618E-05 -0.614740E-05 -0.628570E-05
|
|
Mg -0.662802E-05 -0.599128E-05 -0.629307E-05
|
|
Mg -0.645712E-05 -0.624729E-05 -0.614203E-05
|
|
Mg -0.647171E-05 -0.655955E-05 -0.654383E-05
|
|
Mg -0.595919E-05 -0.659275E-05 -0.635272E-05
|
|
Mg -0.643909E-05 -0.646911E-05 -0.656627E-05
|
|
Mg -0.613260E-05 -0.661155E-05 -0.664811E-05
|
|
Mg -0.627959E-05 -0.666810E-05 -0.643461E-05
|
|
Mg -0.645743E-05 -0.639024E-05 -0.671634E-05
|
|
Mg -0.627208E-05 -0.683667E-05 -0.636213E-05
|
|
Mg -0.641907E-05 -0.651568E-05 -0.649146E-05
|
|
Mg -0.651387E-05 -0.600632E-05 -0.669754E-05
|
|
Mg -0.614544E-05 -0.612420E-05 -0.643939E-05
|
|
Mg -0.620154E-05 -0.656780E-05 -0.647099E-05
|
|
Mg -0.633169E-05 -0.621263E-05 -0.659779E-05
|
|
Mg -0.619587E-05 -0.633169E-05 -0.635753E-05
|
|
Mg -0.643130E-05 -0.617378E-05 -0.612484E-05
|
|
Mg -0.617111E-05 -0.620627E-05 -0.638013E-05
|
|
Mg -0.629038E-05 -0.606197E-05 -0.653862E-05
|
|
O -0.780720E-04 -0.789652E-04 -0.802993E-04
|
|
O -0.792248E-04 -0.793349E-04 -0.777991E-04
|
|
O -0.776974E-04 -0.783540E-04 -0.759925E-04
|
|
O -0.772945E-04 -0.780479E-04 -0.789704E-04
|
|
O -0.796060E-04 -0.800854E-04 -0.765415E-04
|
|
O -0.807433E-04 -0.790985E-04 -0.769695E-04
|
|
O -0.771514E-04 -0.788206E-04 -0.785768E-04
|
|
O -0.791663E-04 -0.792896E-04 -0.758533E-04
|
|
O -0.769393E-04 -0.777614E-04 -0.779338E-04
|
|
O -0.790576E-04 -0.775257E-04 -0.798652E-04
|
|
O -0.778447E-04 -0.772451E-04 -0.765571E-04
|
|
O -0.791929E-04 -0.770645E-04 -0.786014E-04
|
|
O -0.765952E-04 -0.772137E-04 -0.771112E-04
|
|
O -0.780612E-04 -0.778032E-04 -0.769948E-04
|
|
O -0.785191E-04 -0.776292E-04 -0.775297E-04
|
|
O -0.783411E-04 -0.771389E-04 -0.786447E-04
|
|
O -0.784534E-04 -0.787501E-04 -0.786748E-04
|
|
O -0.802732E-04 -0.786299E-04 -0.791914E-04
|
|
O -0.780344E-04 -0.776292E-04 -0.795309E-04
|
|
O -0.800486E-04 -0.782043E-04 -0.770896E-04
|
|
O -0.765875E-04 -0.788784E-04 -0.777709E-04
|
|
O -0.776307E-04 -0.771895E-04 -0.775736E-04
|
|
O -0.766267E-04 -0.788909E-04 -0.778845E-04
|
|
O -0.798011E-04 -0.792274E-04 -0.785389E-04
|
|
O -0.774144E-04 -0.774353E-04 -0.774374E-04
|
|
O -0.775434E-04 -0.783351E-04 -0.798990E-04
|
|
O -0.774275E-04 -0.793926E-04 -0.781964E-04
|
|
O -0.782484E-04 -0.773414E-04 -0.782759E-04
|
|
O -0.775823E-04 -0.774142E-04 -0.769332E-04
|
|
O -0.784880E-04 -0.768803E-04 -0.786019E-04
|
|
O -0.761887E-04 -0.785393E-04 -0.781253E-04
|
|
O -0.784605E-04 -0.787432E-04 -0.779378E-04
|
|
|
|
|
|
|
|
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
|
|
|
|
nfi tempp E -T.S-mu.nbsp +K_p #Iter
|
|
Step 1 0 -547.27009 -547.27009 -547.27009 40
|
|
Elct. dipole 1 14.851574 Ionic dipole 1 1.060800
|
|
|
|
writing restart file: /mgo_50.save
|
|
restart file written in 0.203 sec.
|
|
|
|
|
|
|
|
Averaged Physical Quantities
|
|
accomulated this run
|
|
ekinc : 0.00000 0.00000 (AU)
|
|
ekin : 235.43107 235.43107 (AU)
|
|
epot : -891.54194 -891.54194 (AU)
|
|
total energy : -547.27009 -547.27009 (AU)
|
|
temperature : 0.00000 0.00000 (K )
|
|
enthalpy : 0.00000 0.00000 (AU)
|
|
econs : -547.27009 -547.27009 (AU)
|
|
pressure : -51.88780 -51.88780 (Gpa)
|
|
volume : 4028.78703 4028.78703 (AU)
|
|
|
|
|
|
initialize : 4.19s CPU
|
|
total_time : 409.76s CPU
|
|
formf : 0.14s CPU
|
|
rhoofr : 111.38s CPU ( 80 calls, 1.392 s avg)
|
|
vofrho : 26.28s CPU ( 80 calls, 0.329 s avg)
|
|
dforce : 42.10s CPU ( 2560 calls, 0.016 s avg)
|
|
calphi : 1.96s CPU ( 40 calls, 0.049 s avg)
|
|
gram : 64.31s CPU ( 80 calls, 0.804 s avg)
|
|
newd : 39.32s CPU ( 40 calls, 0.983 s avg)
|
|
calbec : 24.96s CPU ( 277 calls, 0.090 s avg)
|
|
prefor : 0.60s CPU ( 42 calls, 0.014 s avg)
|
|
strucf : 0.01s CPU
|
|
nlfl : 0.01s CPU
|
|
nlfq : 0.26s CPU
|
|
set_cc : 2.86s CPU ( 80 calls, 0.036 s avg)
|
|
rhov : 7.19s CPU ( 80 calls, 0.090 s avg)
|
|
nlsm1 : 24.96s CPU ( 277 calls, 0.090 s avg)
|
|
nlsm2 : 0.25s CPU
|
|
forcecc : 5.29s CPU ( 80 calls, 0.066 s avg)
|
|
fft : 26.97s CPU ( 1200 calls, 0.022 s avg)
|
|
ffts : 0.69s CPU ( 160 calls, 0.004 s avg)
|
|
fftw : 25.81s CPU ( 10240 calls, 0.003 s avg)
|
|
fftb : 40.23s CPU ( 42880 calls, 0.001 s avg)
|
|
runcg_uspp : 409.63s CPU
|
|
calcmt : 0.00s CPU
|
|
pc2 : 10.58s CPU ( 117 calls, 0.090 s avg)
|
|
pcdaga2 : 24.30s CPU ( 39 calls, 0.623 s avg)
|
|
set_x_minus1 : 1.98s CPU ( 2 calls, 0.990 s avg)
|
|
xminus1 : 23.01s CPU ( 78 calls, 0.295 s avg)
|
|
emass_p_tpa : 0.00s CPU
|
|
|
|
|
|
|
|
CP : 6m54.12s CPU time, 7m 4.56s wall time
|
|
|
|
|
|
This run was terminated on: 16:30:16 28Apr2008
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|