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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: 9:17:38 14Jul2009
Serial Build
Job Title: Ammonia Molecule
Atomic Pseudopotentials Parameters
----------------------------------
Reading pseudopotential for specie # 1 from file :
/scratch_local/acv0/espresso-serial/pseudo/N.blyp-mt.UPF
file type is 20: UPF
Type is NC and NONLOCAL.
Local component is ..... : 1
Non local components are : 0
Pseudo charge : 5.000
Pseudopotentials Grid : Channels = 2, Mesh = 281
point radius vloc ( vnl - vloc )
1 0.479232E-04 -0.170889E+02 0.484490E-03
70 0.150960E-02 -0.170788E+02 0.152616E-01
140 0.499911E-01 -0.153303E+02 0.505843E+00
281 0.576327E+02 -0.867563E-01 0.000000E+00
Atomic wavefunction Grid : Channels = 2, Mesh = 281
Channels occupation number : 2.0000 3.0000
point radius wavefunction
1 0.479232E-04 0.457049E-04 0.906037E-08
70 0.150960E-02 0.143972E-02 0.899047E-05
140 0.499911E-01 0.477217E-01 0.981079E-02
281 0.576327E+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 from_scratch
Number of MD Steps = 100
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) = 2631.94 [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
initial random displacement of el. coordinates with amplitude= 0.020000
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 allowed to move
Ions dynamics with newton equations
the temperature is computed for 12 degrees of freedom
ion dynamics with fricp = 0.2000 and greasp = 1.0000
Zero initial momentum for ions
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 = 3 mass = 1822.89 (a.u.), 1.00 (amu) rcmax = 0.80 (a.u.)
1.918600 -0.244300 -0.220800
-0.230500 1.921400 -0.214400
-0.179500 -0.180700 1.923600
Ionic position read from input file
All atoms are allowed to move
Ionic temperature is not controlled
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
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) : 52058632
System geometry initialization
------------------------------
Scaled positions from standard input
N 0.825000E-03 0.825000E-03 0.000000E+00
H 0.159883E+00 -0.203583E-01 -0.184000E-01
H -0.192083E-01 0.160117E+00 -0.178667E-01
H -0.149583E-01 -0.150583E-01 0.160300E+00
Pseudopotentials initialization
-------------------------------
Common initialization
Specie: 1
1 indv= 1 ang. mom= 0
dion
0.3463
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
Wave Initialization: random initial wave-functions
Occupation number from init
nbnd = 4
2.00 2.00 2.00 2.00
formf: eself= 13.96298
formf: vps(g=0)= -0.0054200 rhops(g=0)= -0.0028935
formf: sum_g vps(g)= -3.8923711 sum_g rhops(g)= -0.8783370
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
from rhoofr: total integrated electronic density
in g-space = 8.000000 in r-space = 8.000000
ESR (real part of Ewald sum) = 0.11870195D+00
MAIN: doions = F
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
1 4.65563 0.0 0.0 55.40402 55.40402 55.40402 60.05965 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
2 4.89860 0.0 0.0 45.47839 45.47839 45.47839 50.37699 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
3 4.66868 0.0 0.0 35.85334 35.85334 35.85334 40.52202 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
4 4.15891 0.0 0.0 27.19590 27.19590 27.19590 31.35482 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
5 3.56484 0.0 0.0 19.73582 19.73582 19.73582 23.30066 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
6 2.98846 0.0 0.0 13.45946 13.45946 13.45946 16.44793 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
7 2.46510 0.0 0.0 8.26523 8.26523 8.26523 10.73033 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
8 2.00266 0.0 0.0 4.03066 4.03066 4.03066 6.03333 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
9 1.60093 0.0 0.0 0.63284 0.63284 0.63284 2.23377 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
10 1.25858 0.0 0.0 -2.04779 -2.04779 -2.04779 -0.78921 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
11 0.97511 0.0 0.0 -4.12975 -4.12975 -4.12975 -3.15464 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
12 0.74843 0.0 0.0 -5.72922 -5.72922 -5.72922 -4.98079 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
13 0.57269 0.0 0.0 -6.95264 -6.95264 -6.95264 -6.37995 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
14 0.43919 0.0 0.0 -7.88965 -7.88965 -7.88965 -7.45046 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
15 0.33872 0.0 0.0 -8.61100 -8.61100 -8.61100 -8.27228 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
16 0.26325 0.0 0.0 -9.17044 -9.17044 -9.17044 -8.90719 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
17 0.20643 0.0 0.0 -9.60812 -9.60812 -9.60812 -9.40170 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
18 0.16342 0.0 0.0 -9.95379 -9.95379 -9.95379 -9.79038 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
19 0.13066 0.0 0.0 -10.22949 -10.22949 -10.22949 -10.09884 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
20 0.10552 0.0 0.0 -10.45161 -10.45161 -10.45161 -10.34609 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
21 0.08607 0.0 0.0 -10.63235 -10.63235 -10.63235 -10.54629 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
22 0.07089 0.0 0.0 -10.78088 -10.78088 -10.78088 -10.70999 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
23 0.05894 0.0 0.0 -10.90409 -10.90409 -10.90409 -10.84515 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
24 0.04943 0.0 0.0 -11.00721 -11.00721 -11.00721 -10.95779 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
25 0.04180 0.0 0.0 -11.09425 -11.09425 -11.09425 -11.05245 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
26 0.03561 0.0 0.0 -11.16827 -11.16827 -11.16827 -11.13266 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
27 0.03054 0.0 0.0 -11.23165 -11.23165 -11.23165 -11.20111 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
28 0.02635 0.0 0.0 -11.28627 -11.28627 -11.28627 -11.25992 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
29 0.02286 0.0 0.0 -11.33359 -11.33359 -11.33359 -11.31073 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
30 0.01993 0.0 0.0 -11.37479 -11.37479 -11.37479 -11.35487 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
31 0.01745 0.0 0.0 -11.41083 -11.41083 -11.41083 -11.39339 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
32 0.01534 0.0 0.0 -11.44248 -11.44248 -11.44248 -11.42715 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
33 0.01353 0.0 0.0 -11.47037 -11.47037 -11.47037 -11.45684 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
34 0.01197 0.0 0.0 -11.49502 -11.49502 -11.49502 -11.48306 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
35 0.01062 0.0 0.0 -11.51688 -11.51688 -11.51688 -11.50627 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
36 0.00944 0.0 0.0 -11.53632 -11.53632 -11.53632 -11.52687 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
37 0.00842 0.0 0.0 -11.55363 -11.55363 -11.55363 -11.54521 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
38 0.00753 0.0 0.0 -11.56910 -11.56910 -11.56910 -11.56157 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
39 0.00674 0.0 0.0 -11.58294 -11.58294 -11.58294 -11.57620 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
40 0.00605 0.0 0.0 -11.59535 -11.59535 -11.59535 -11.58930 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
41 0.00544 0.0 0.0 -11.60650 -11.60650 -11.60650 -11.60107 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
42 0.00489 0.0 0.0 -11.61654 -11.61654 -11.61654 -11.61164 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
43 0.00441 0.0 0.0 -11.62558 -11.62558 -11.62558 -11.62117 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
44 0.00398 0.0 0.0 -11.63374 -11.63374 -11.63374 -11.62976 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
45 0.00360 0.0 0.0 -11.64112 -11.64112 -11.64112 -11.63752 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
46 0.00326 0.0 0.0 -11.64780 -11.64780 -11.64780 -11.64453 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
47 0.00296 0.0 0.0 -11.65385 -11.65385 -11.65385 -11.65089 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
48 0.00269 0.0 0.0 -11.65934 -11.65934 -11.65934 -11.65665 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
49 0.00244 0.0 0.0 -11.66433 -11.66433 -11.66433 -11.66188 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
50 0.00222 0.0 0.0 -11.66887 -11.66887 -11.66887 -11.66664 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
51 0.00202 0.0 0.0 -11.67300 -11.67300 -11.67300 -11.67098 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
52 0.00184 0.0 0.0 -11.67677 -11.67677 -11.67677 -11.67492 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
53 0.00168 0.0 0.0 -11.68020 -11.68020 -11.68020 -11.67852 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
54 0.00154 0.0 0.0 -11.68334 -11.68334 -11.68334 -11.68181 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
55 0.00140 0.0 0.0 -11.68621 -11.68621 -11.68621 -11.68480 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
56 0.00128 0.0 0.0 -11.68883 -11.68883 -11.68883 -11.68755 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
57 0.00117 0.0 0.0 -11.69122 -11.69122 -11.69122 -11.69005 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
58 0.00107 0.0 0.0 -11.69342 -11.69342 -11.69342 -11.69234 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
59 0.00098 0.0 0.0 -11.69543 -11.69543 -11.69543 -11.69445 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
60 0.00090 0.0 0.0 -11.69727 -11.69727 -11.69727 -11.69637 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
61 0.00083 0.0 0.0 -11.69896 -11.69896 -11.69896 -11.69814 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
62 0.00076 0.0 0.0 -11.70052 -11.70052 -11.70052 -11.69976 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
63 0.00070 0.0 0.0 -11.70194 -11.70194 -11.70194 -11.70124 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
64 0.00064 0.0 0.0 -11.70325 -11.70325 -11.70325 -11.70261 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
65 0.00059 0.0 0.0 -11.70446 -11.70446 -11.70446 -11.70387 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
66 0.00054 0.0 0.0 -11.70557 -11.70557 -11.70557 -11.70502 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
67 0.00050 0.0 0.0 -11.70659 -11.70659 -11.70659 -11.70609 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
68 0.00046 0.0 0.0 -11.70753 -11.70753 -11.70753 -11.70707 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
69 0.00042 0.0 0.0 -11.70839 -11.70839 -11.70839 -11.70797 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
70 0.00039 0.0 0.0 -11.70919 -11.70919 -11.70919 -11.70880 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
71 0.00036 0.0 0.0 -11.70993 -11.70993 -11.70993 -11.70957 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
72 0.00033 0.0 0.0 -11.71061 -11.71061 -11.71061 -11.71028 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
73 0.00031 0.0 0.0 -11.71124 -11.71124 -11.71124 -11.71093 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
74 0.00028 0.0 0.0 -11.71182 -11.71182 -11.71182 -11.71154 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
75 0.00026 0.0 0.0 -11.71236 -11.71236 -11.71236 -11.71209 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
76 0.00024 0.0 0.0 -11.71285 -11.71285 -11.71285 -11.71261 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
77 0.00022 0.0 0.0 -11.71331 -11.71331 -11.71331 -11.71308 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
78 0.00021 0.0 0.0 -11.71373 -11.71373 -11.71373 -11.71353 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
79 0.00019 0.0 0.0 -11.71413 -11.71413 -11.71413 -11.71393 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
80 0.00018 0.0 0.0 -11.71449 -11.71449 -11.71449 -11.71431 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
81 0.00016 0.0 0.0 -11.71482 -11.71482 -11.71482 -11.71466 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
82 0.00015 0.0 0.0 -11.71514 -11.71514 -11.71514 -11.71498 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
83 0.00014 0.0 0.0 -11.71542 -11.71542 -11.71542 -11.71528 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
84 0.00013 0.0 0.0 -11.71569 -11.71569 -11.71569 -11.71556 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
85 0.00012 0.0 0.0 -11.71594 -11.71594 -11.71594 -11.71582 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
86 0.00011 0.0 0.0 -11.71617 -11.71617 -11.71617 -11.71606 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
87 0.00010 0.0 0.0 -11.71638 -11.71638 -11.71638 -11.71628 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
88 0.00010 0.0 0.0 -11.71658 -11.71658 -11.71658 -11.71648 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
89 0.00009 0.0 0.0 -11.71676 -11.71676 -11.71676 -11.71667 0.0000 0.0000 0.0000 0.0000
MAIN: doions = T
90 0.00008 0.0 0.7 -11.71693 -11.71693 -11.71684 -11.71676 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
91 0.00008 0.0 15.0 -11.71707 -11.71707 -11.71698 -11.71691 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
92 0.00007 0.0 15.0 -11.71722 -11.71722 -11.71713 -11.71706 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
93 0.00007 0.0 15.0 -11.71736 -11.71736 -11.71727 -11.71720 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
94 0.00006 0.0 15.0 -11.71749 -11.71749 -11.71740 -11.71734 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
95 0.00006 0.0 15.0 -11.71761 -11.71761 -11.71752 -11.71746 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
96 0.00005 0.0 15.0 -11.71772 -11.71772 -11.71763 -11.71757 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
97 0.00005 0.0 15.0 -11.71782 -11.71782 -11.71773 -11.71768 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
98 0.00005 0.0 15.0 -11.71791 -11.71791 -11.71782 -11.71778 0.0000 0.0000 0.0000 0.0000
MAIN: doions = F
99 0.00004 0.0 15.0 -11.71800 -11.71800 -11.71791 -11.71787 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: doions = T
MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr)
MAIN: 0.402330D-04 0.1D-03 0.819824D-04 0.1D-08 0.673819D+00 0.1D-02
MAIN: convergence NOT achieved for system relaxation
total energy = -11.71808 Hartree a.u.
kinetic energy = 9.00828 Hartree a.u.
electrostatic energy = -12.87347 Hartree a.u.
esr = 0.11854 Hartree a.u.
eself = 13.96298 Hartree a.u.
pseudopotential energy = -5.41735 Hartree a.u.
n-l pseudopotential energy = 1.15216 Hartree a.u.
exchange-correlation energy = -3.58770 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-20.72 -10.72 -10.42 -6.02
Allocated memory (kb) = 44840
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] : 0.1232
Center of mass square displacement (a.u.): 0.000000
Total stress (GPa)
-0.05338436 0.06026114 -0.16026348
0.06026114 -0.07179909 -0.09007512
-0.16026348 -0.09007512 -0.07696068
ATOMIC_POSITIONS
N 0.940444E-02 0.948909E-02 -0.430996E-03
H 0.191846E+01 -0.244333E+00 -0.220862E+00
H -0.230500E+00 0.192148E+01 -0.214449E+00
H -0.179546E+00 -0.180782E+00 0.192368E+01
ATOMIC_VELOCITIES
N -0.130724E-03 -0.110299E-03 -0.114534E-03
H -0.343274E-04 -0.824521E-05 -0.164619E-04
H -0.346711E-06 0.172993E-04 -0.134291E-04
H -0.122355E-04 -0.206435E-04 0.182404E-04
Forces acting on atoms (au):
N -0.673819E+00 -0.585383E+00 -0.597804E+00
H -0.926112E-02 -0.238184E-02 -0.537439E-02
H -0.256816E-03 0.403995E-02 -0.465274E-02
H -0.403518E-02 -0.612812E-02 0.402768E-02
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 2.82 0.0000
2 5.14 0.0000
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
100 0.00004 0.0 4.6 -11.71808 -11.71808 -11.71746 -11.71742 0.0000 0.0000 0.0000 0.0000
writing restart file: /scratch_local/acv0/tmp//nh3_mol_51.save
restart file written in 0.105 sec.
Averaged Physical Quantities
accomulated this run
ekinc : 0.36815 0.36815 (AU)
ekin : 12.14186 12.14186 (AU)
epot : -21.24750 -21.24750 (AU)
total energy : -8.02494 -8.02494 (AU)
temperature : 1.40291 1.40291 (K )
enthalpy : -8.02494 -8.02494 (AU)
econs : -8.02493 -8.02493 (AU)
pressure : 83.83430 83.83430 (Gpa)
volume : 1728.00000 1728.00000 (AU)
initialize : 1.52s CPU
main_loop : 68.46s CPU ( 100 calls, 0.685 s avg)
formf : 0.34s CPU
rhoofr : 12.73s CPU ( 101 calls, 0.126 s avg)
vofrho : 46.43s CPU ( 101 calls, 0.460 s avg)
dforce : 8.77s CPU ( 202 calls, 0.043 s avg)
calphi : 0.07s CPU ( 101 calls, 0.001 s avg)
ortho : 0.30s CPU ( 101 calls, 0.003 s avg)
ortho_iter : 0.00s CPU ( 101 calls, 0.000 s avg)
rsg : 0.01s CPU ( 101 calls, 0.000 s avg)
rhoset : 0.06s CPU ( 101 calls, 0.001 s avg)
updatc : 0.05s CPU ( 101 calls, 0.000 s avg)
gram : 0.00s CPU
calbec : 0.06s CPU ( 101 calls, 0.001 s avg)
prefor : 0.02s CPU ( 101 calls, 0.000 s avg)
strucf : 0.48s CPU ( 101 calls, 0.005 s avg)
nlfq : 0.17s CPU ( 101 calls, 0.002 s avg)
nlsm1 : 0.06s CPU ( 101 calls, 0.001 s avg)
nlsm2 : 0.17s CPU ( 101 calls, 0.002 s avg)
fft : 24.73s CPU ( 808 calls, 0.031 s avg)
ffts : 3.35s CPU ( 101 calls, 0.033 s avg)
fftw : 10.77s CPU ( 606 calls, 0.018 s avg)
CP : 1m10.17s CPU time, 1m13.05s wall time
This run was terminated on: 9:18:52 14Jul2009
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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