[CPMD-list] VDW energy
=?GB2312?B?09qw18jj?=
yubairu at gmail.com
Thu Apr 5 10:50:14 CEST 2007
Dear all,
Recently, I try to calculated the interaction energy of N2 dimer. First, I
optimized the wavefunction, then I did the md run including &VDW, but I
don't know where to find the interaction energy in the output file.
Here is the output file:
PROGRAM CPMD STARTED AT: Tue Apr 3 22:40:59 2007
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VERSION 3.11.1
COPYRIGHT
IBM RESEARCH DIVISION
MPI FESTKOERPERFORSCHUNG STUTTGART
The CPMD consortium
WWW: http://www.cpmd.org
Mailinglist: cpmd-list at cpmd.org
E-mail: cpmd at cpmd.org
*** Mar 27 2007 -- 20:50:09 ***
THE INPUT FILE IS: md.inp
THIS JOB RUNS ON: scu
THE CURRENT DIRECTORY IS:
/home/yubairu/bin
THE TEMPORARY DIRECTORY IS:
/home/yubairu/bin
THE PROCESS ID IS: 1984
THE JOB WAS SUBMITTED BY:
CAR-PARRINELLO MOLECULAR DYNAMICS
PATH TO THE RESTART FILES: ./
RESTART WITH OLD ORBITALS
RESTART WITH OLD ION POSITIONS
RESTART WITH OLD VELOCITIES
RESTART WITH OLD ACCUMULATORS
RESTART WITH LATEST RESTART FILE
RESTART WITH OLD MD CELL
ITERATIVE ORTHOGONALIZATION
MAXIT: 30
EPS: 1.00E-06
MAXIMUM NUMBER OF STEPS: 500 STEPS
WRITE WAVEFUNCTIONS IN COMPRESSED FORM TO FILE
COMPRESSION FACTOR IS 4
PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS
STORE INTERMEDIATE RESULTS EVERY 100 STEPS
STORE INTERMEDIATE RESULTS EVERY 501 SELF-CONSISTENT STEPS
NUMBER OF DISTINCT RESTART FILES: 1
TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR
FICTITIOUS ELECTRON MASS: 700.0000
TIME STEP FOR ELECTRONS: 4.0000
TIME STEP FOR IONS: 4.0000
QUENCH SYSTEM TO THE BORN-OPPENHEIMER SURFACE
TRAJECTORIES ARE SAVED ON FILE
ELECTRON DYNAMICS: THE TEMPERATURE IS NOT CONTROLLED
ION DYNAMICS: THE TEMPERATURE IS NOT CONTROLLED
SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
NUMBER OF SPLINE POINTS: 5000
================================================================
= UNKNOWN KEYWORDS IN SECTION &CPMD =
= optimize wavefunction geometry =
= restart nosec nosep nosee =
= odiis =
= =
================================================================
EXCHANGE CORRELATION FUNCTIONALS
LDA EXCHANGE: SLATER (ALPHA = 0.66667)
LDA CORRELATION: LEE, YANG & PARR
[C.L. LEE, W. YANG, AND R.G. PARR, PRB 37 785 (1988)]
GRADIENT CORRECTED FUNCTIONAL
DENSITY THRESHOLD: 1.00000E-06
EXCHANGE ENERGY
[A.D. BECKE, PHYS. REV. A 38, 3098 (1988)]
PARAMETER BETA: 0.004200
CORRELATION ENERGY
[LYP: C.L. LEE ET AL. PHYS. REV. B 37, 785 (1988)]
*** DETSP| SIZE OF THE PROGRAM IS 3304/ 55404 kBYTES ***
EMPIRICAL VAN DER WAALS CORRECTION AFTER:
R. LE SAR, J. PHYS. CHEM. 88, 4272 (1984)
M. ELSTNER et al., J. CHEM. PHYS. 114, 5149 (2001)
PARAMETERS FOR PAIRS OF TYPE N AND TYPE N: C6 MODEL
VDW STRENGTH (ST): -19.4890000 A.U.
DECAY FACTOR (RM): 4.5350000 A.U.
DECAY FACTOR (BETA): 2.0000000 A.U.
CUTOFF (EPS): 0.0100000 A.U.
VAN DER WAALS SUM IN REAL SPACE OVER 1* 1* 1 CELLS
***************************** ATOMS ****************************
NR TYPE X(bohr) Y(bohr) Z(bohr) MBL
1 N 14.172945 11.338356 15.689450 3
2 N 14.172945 11.338356 12.656440 3
3 N 14.172945 16.268594 13.434005 3
4 N 14.172945 17.746473 14.911884 3
****************************************************************
NUMBER OF STATES: 10
NUMBER OF ELECTRONS: 20.00000
CHARGE: 0.00000
ELECTRON TEMPERATURE(KELVIN): 0.00000
OCCUPATION
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
Nitrogen MT 2s2 2p3 BLYP rc =1.12 1.12
****************************************************************
* ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
* N 14.0067 1.0000 NO KLEINMAN S NONLOCAL *
* P LOCAL *
****************************************************************
OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
NUMBER OF CPUS PER TASK 1
OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
*** RGGEN| SIZE OF THE PROGRAM IS 0/ 0 kBYTES ***
************************** SUPERCELL ***************************
SYMMETRY: SIMPLE CUBIC
LATTICE CONSTANT(a.u.): 28.34589
CELL DIMENSION: 28.3459 1.0000 1.0000 0.0000 0.0000 0.0000
VOLUME(OMEGA IN BOHR^3): 22775.62400
LATTICE VECTOR A1(BOHR): 28.3459 0.0000 0.0000
LATTICE VECTOR A2(BOHR): 0.0000 28.3459 0.0000
LATTICE VECTOR A3(BOHR): 0.0000 0.0000 28.3459
RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0353 0.0000 0.0000
RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0353 0.0000
RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0353
REAL SPACE MESH: 160 160 160
WAVEFUNCTION CUTOFF(RYDBERG): 70.00000
DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 280.00000
NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 112600
NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 901100
****************************************************************
*** RINFORCE| SIZE OF THE PROGRAM IS 0/ 0 kBYTES ***
*** FFTPRP| SIZE OF THE PROGRAM IS 207668/ 258220 kBYTES ***
GENERATE ATOMIC BASIS SET
N SLATER ORBITALS
2S ALPHA= 1.9237 OCCUPATION= 2.00
2P ALPHA= 1.9170 OCCUPATION= 3.00
INITIALIZATION TIME: 4.02 SECONDS
*** MDPT| SIZE OF THE PROGRAM IS 0/ 0 kBYTES ***
RV30| WARNING! NO WAVEFUNCTION VELOCITIES
RV30! NUMBER OF ACCUMULATOR ENTRIES HAS CHANGED 7 20
RESTART INFORMATION READ ON FILE ./RESTART.1
*** PHFAC| SIZE OF THE PROGRAM IS 0/ 0 kBYTES ***
****************************************************************
* ATOMIC COORDINATES *
****************************************************************
1 N 14.172945 11.338353 17.173801
2 N 14.172945 12.481948 11.352448
3 N 14.172945 15.483863 13.612504
4 N 14.172945 17.387615 14.553026
****************************************************************
>>>>>>>> QUENCH SYSTEM TO THE BORN-OPPENHEIMER SURFACE <<<<<<<<
*** QUENBO| SIZE OF THE PROGRAM IS 0/ 0 kBYTES ***
EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS
NFI GEMAX CNORM ETOT DETOT TCPU
TOTAL INTEGRATED ELECTRONIC DENSITY
IN G-SPACE = 20.000000
IN R-SPACE = 20.000000
(K+E1+L+N+X) TOTAL ENERGY = -39.18132072 A.U.
(K) KINETIC ENERGY = 26.50686024 A.U.
(E1=A-S+R) ELECTROSTATIC ENERGY = -38.70761894 A.U.
(S) ESELF = 39.89422804 A.U.
(R) ESR = 0.39814272 A.U.
(L) LOCAL PSEUDOPOTENTIAL ENERGY = -22.86724066 A.U.
(N) N-L PSEUDOPOTENTIAL ENERGY = 5.20996446 A.U.
(X) EXCHANGE-CORRELATION ENERGY = -9.32118382 A.U.
GRADIENT CORRECTION ENERGY = -0.56423256 A.U.
NFI GEMAX CNORM ETOT DETOT TCPU
1 4.500E-03 9.445E-06 -39.181321 -3.918E+01 0.05
2 4.966E-05 1.179E-06 -39.181322 0.000E+00 0.05
TOTAL INTEGRATED ELECTRONIC DENSITY
IN G-SPACE = 20.000000
IN R-SPACE = 20.000000
(K+E1+L+N+X) TOTAL ENERGY = -39.18132214 A.U.
(K) KINETIC ENERGY = 26.50696240 A.U.
(E1=A-S+R) ELECTROSTATIC ENERGY = -38.70763374 A.U.
(S) ESELF = 39.89422804 A.U.
(R) ESR = 0.39814272 A.U.
(L) LOCAL PSEUDOPOTENTIAL ENERGY = -22.86730724 A.U.
(N) N-L PSEUDOPOTENTIAL ENERGY = 5.20995872 A.U.
(X) EXCHANGE-CORRELATION ENERGY = -9.32120029 A.U.
GRADIENT CORRECTION ENERGY = -0.56423419 A.U.
NFI GEMAX CNORM ETOT DETOT TCPU
3 3.744E-05 1.089E-06 -39.181322 -1.609E-07 0.05
4 2.276E-05 1.037E-06 -39.181323 -2.060E-07 0.05
5 1.555E-05 9.719E-07 -39.181323 -1.736E-07 0.05
6 1.433E-05 9.328E-07 -39.181323 -1.310E-07 0.05
7 1.404E-05 9.103E-07 -39.181323 -2.226E-07 0.05
8 1.360E-05 8.810E-07 -39.181323 -2.325E-07 0.05
9 1.290E-05 8.411E-07 -39.181324 -3.130E-07 0.05
10 1.170E-05 7.896E-07 -39.181324 -6.690E-07 0.05
11 1.075E-05 7.518E-07 -39.181325 -5.884E-07 0.05
12 8.033E-06 7.040E-07 -39.181326 -1.046E-06 0.05
RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
DEGREES OF FREEDOM FOR SYSTEM: 9
================================================================
== FORCES INITIALIZATION ==
================================================================
****************************************************************
* ATOMIC COORDINATES *
****************************************************************
1 N 14.172945 11.338353 17.173801
2 N 14.172945 12.481948 11.352448
3 N 14.172945 15.483863 13.612504
4 N 14.172945 17.387615 14.553026
****************************************************************
================================================================
== END OF FORCES INITIALIZATION ==
================================================================
CPU TIME FOR INITIALIZATION: 0.61 SECONDS
ATOM COORDINATES GRADIENTS (-FORCES)
1 N 70.8647 56.6918 85.8690 -1.371E-09 -6.625E-01 9.421E-02
2 N 70.8647 62.4098 56.7623 -2.827E-09 9.507E-01 -7.299E-02
3 N 70.8647 77.4193 68.0625 -5.163E-09 -2.161E+00 1.182E+00
4 N 70.8647 86.9381 72.7651 -8.412E-09 4.290E-01 -9.366E-02
TOTAL INTEGRATED ELECTRONIC DENSITY
IN G-SPACE = 20.000000
IN R-SPACE = 20.000000
(K+E1+L+N+X) TOTAL ENERGY = 58.11218987 A.U.
(K) KINETIC ENERGY = 26.50648334 A.U.
(E1=A-S+R) ELECTROSTATIC ENERGY = 40.92818932 A.U.
(S) ESELF = 39.89422804 A.U.
(R) ESR = 0.00000003 A.U.
(L) LOCAL PSEUDOPOTENTIAL ENERGY = -0.00164821 A.U.
(N) N-L PSEUDOPOTENTIAL ENERGY = 0.00056494 A.U.
(X) EXCHANGE-CORRELATION ENERGY = -9.32084442 A.U.
GRADIENT CORRECTION ENERGY = -0.56413212 A.U.
NFI EKINC TEMPP EKS ECLASSIC
EHAM DIS TCPU
18 0.145E+01 0.2E+13 0.58112E+02 0.31288E+08 0.31288E+08
0.980E+040.46E-01
19 0.972E+01 0.2E+13 0.15630E+02 0.31288E+08 0.31288E+08
0.392E+050.46E-01
20 0.173E+02 0.2E+13 0.43571E+02 0.31288E+08 0.31288E+08
0.882E+050.46E-01
21 0.223E+02 0.2E+13 0.32124E+02 0.31288E+08 0.31288E+08
0.157E+060.47E-01
22 0.262E+02 0.2E+13 0.22864E+02 0.31288E+08 0.31288E+08
0.245E+060.46E-01
23 0.291E+02 0.2E+13 0.38454E+02 0.31288E+08 0.31288E+08
0.353E+060.46E-01
24 0.303E+02 0.2E+13 0.28114E+02 0.31288E+08 0.31288E+08
0.480E+060.46E-01
25 0.306E+02 0.2E+13 0.42486E+02 0.31288E+08 0.31288E+08
0.627E+060.46E-01
26 0.312E+02 0.2E+13 0.29565E+02 0.31288E+08 0.31288E+08
0.794E+060.46E-01
27 0.320E+02 0.2E+13 0.21025E+02 0.31287E+08 0.31288E+08
0.980E+060.46E-01
28 0.327E+02 0.2E+13 0.19233E+02 0.31287E+08 0.31287E+08
0.119E+070.46E-01
29 0.332E+02 0.2E+13 0.18160E+02 0.31287E+08 0.31287E+08
0.141E+070.46E-01
30 0.338E+02 0.2E+13 0.27349E+02 0.31287E+08 0.31287E+08
0.166E+070.46E-01
31 0.342E+02 0.2E+13 0.26046E+02 0.31287E+08 0.31287E+08
0.192E+070.46E-01
32 0.352E+02 0.2E+13 0.18734E+02 0.31287E+08 0.31287E+08
0.221E+070.46E-01
33 0.364E+02 0.2E+13 0.26942E+02 0.31287E+08 0.31287E+08
0.251E+070.46E-01
34 0.369E+02 0.2E+13 0.10944E+02 0.31287E+08 0.31287E+08
0.283E+070.46E-01
35 0.369E+02 0.2E+13 0.36147E+02 0.31287E+08 0.31287E+08
0.318E+070.46E-01
36 0.375E+02 0.2E+13 0.25204E+02 0.31287E+08 0.31287E+08
0.354E+070.46E-01
37 0.380E+02 0.2E+13 0.12135E+02 0.31287E+08 0.31287E+08
0.392E+070.46E-01
38 0.381E+02 0.2E+13 0.24123E+02 0.31287E+08 0.31287E+08
0.432E+070.46E-01
39 0.387E+02 0.2E+13 0.28853E+02 0.31287E+08 0.31287E+08
0.474E+070.46E-01
40 0.393E+02 0.2E+13 0.23653E+02 0.31287E+08 0.31287E+08
0.519E+070.46E-01
41 0.397E+02 0.2E+13 0.28291E+02 0.31287E+08 0.31287E+08
0.565E+070.46E-01
42 0.404E+02 0.2E+13 0.14470E+02 0.31287E+08 0.31287E+08
0.613E+070.46E-01
43 0.407E+02 0.2E+13 0.18799E+02 0.31287E+08 0.31287E+08
0.663E+070.47E-01
44 0.411E+02 0.2E+13 0.19829E+02 0.31287E+08 0.31287E+08
0.715E+070.47E-01
45 0.415E+02 0.2E+13 0.41523E+02 0.31287E+08 0.31287E+08
0.769E+070.48E-01
46 0.419E+02 0.2E+13 0.33342E+02 0.31287E+08 0.31287E+08
0.824E+070.48E-01
47 0.419E+02 0.2E+13 0.23058E+02 0.31287E+08 0.31287E+08
0.882E+070.48E-01
48 0.420E+02 0.2E+13 0.27711E+02 0.31287E+08 0.31287E+08
0.942E+070.46E-01
49 0.425E+02 0.2E+13 0.20464E+02 0.31287E+08 0.31287E+08
0.100E+080.46E-01
50 0.427E+02 0.2E+13 0.64562E+02 0.31288E+08 0.31288E+08
0.107E+080.46E-01
51 0.428E+02 0.2E+13 0.25168E+02 0.31290E+08 0.31290E+08
0.113E+080.46E-01
52 0.429E+02 0.2E+13 0.19571E+02 0.31290E+08 0.31290E+08
0.120E+080.46E-01
53 0.430E+02 0.2E+13 0.25588E+02 0.31290E+08 0.31290E+08
0.127E+080.46E-01
54 0.431E+02 0.2E+13 0.16383E+02 0.31290E+08 0.31290E+08
0.134E+080.46E-01
55 0.432E+02 0.2E+13 0.12198E+02 0.31290E+08 0.31290E+08
0.142E+080.46E-01
56 0.434E+02 0.2E+13 0.18286E+02 0.31290E+08 0.31290E+08
0.149E+080.46E-01
57 0.438E+02 0.2E+13 0.18571E+02 0.31290E+08 0.31290E+08
0.157E+080.46E-01
58 0.444E+02 0.2E+13 0.24239E+02 0.31290E+08 0.31290E+08
0.165E+080.46E-01
59 0.447E+02 0.2E+13 0.12580E+02 0.31290E+08 0.31290E+08
0.173E+080.46E-01
60 0.450E+02 0.2E+13 0.34681E+02 0.31290E+08 0.31290E+08
0.181E+080.46E-01
61 0.457E+02 0.2E+13 0.28752E+02 0.31290E+08 0.31290E+08
0.190E+080.46E-01
62 0.458E+02 0.2E+13 0.20005E+02 0.31289E+08 0.31289E+08
0.199E+080.46E-01
63 0.459E+02 0.2E+13 0.29630E+02 0.31289E+08 0.31290E+08
0.207E+080.46E-01
64 0.462E+02 0.2E+13 0.22716E+02 0.31290E+08 0.31290E+08
0.217E+080.46E-01
65 0.465E+02 0.2E+13 0.19682E+02 0.31290E+08 0.31290E+08
0.226E+080.46E-01
66 0.467E+02 0.2E+13 0.20467E+02 0.31290E+08 0.31290E+08
0.235E+080.46E-01
67 0.467E+02 0.2E+13 0.12964E+02 0.31290E+08 0.31290E+08
0.245E+080.46E-01
68 0.468E+02 0.2E+13 0.26797E+02 0.31290E+08 0.31290E+08
0.255E+080.46E-01
69 0.471E+02 0.2E+13 0.20638E+02 0.31290E+08 0.31290E+08
0.265E+080.46E-01
70 0.475E+02 0.2E+13 0.23286E+02 0.31290E+08 0.31290E+08
0.275E+080.46E-01
71 0.480E+02 0.2E+13 0.13731E+02 0.31290E+08 0.31290E+08
0.286E+080.46E-01
72 0.483E+02 0.2E+13 0.15709E+02 0.31290E+08 0.31290E+08
0.297E+080.46E-01
73 0.484E+02 0.2E+13 0.31355E+02 0.31290E+08 0.31290E+08
0.307E+080.46E-01
74 0.488E+02 0.2E+13 0.21062E+02 0.31290E+08 0.31290E+08
0.319E+080.46E-01
75 0.490E+02 0.2E+13 0.18619E+02 0.31290E+08 0.31290E+08
0.330E+080.46E-01
76 0.493E+02 0.2E+13 0.22125E+02 0.31290E+08 0.31290E+08
0.341E+080.46E-01
77 0.501E+02 0.2E+13 0.16572E+02 0.31290E+08 0.31290E+08
0.353E+080.46E-01
78 0.506E+02 0.2E+13 0.17448E+02 0.31290E+08 0.31290E+08
0.365E+080.46E-01
79 0.507E+02 0.2E+13 0.20615E+02 0.31290E+08 0.31290E+08
0.377E+080.46E-01
80 0.511E+02 0.2E+13 0.22797E+02 0.31290E+08 0.31290E+08
0.389E+080.46E-01
81 0.514E+02 0.2E+13 0.18662E+02 0.31290E+08 0.31290E+08
0.402E+080.46E-01
82 0.516E+02 0.2E+13 0.18750E+02 0.31290E+08 0.31290E+08
0.414E+080.46E-01
83 0.522E+02 0.2E+13 0.60484E+02 0.31289E+08 0.31289E+08
0.427E+080.46E-01
84 0.527E+02 0.2E+13 0.22348E+02 0.31289E+08 0.31289E+08
0.440E+080.46E-01
85 0.526E+02 0.2E+13 0.24481E+02 0.31289E+08 0.31289E+08
0.453E+080.46E-01
86 0.528E+02 0.2E+13 0.28420E+02 0.31289E+08 0.31289E+08
0.467E+080.46E-01
87 0.527E+02 0.2E+13 0.34707E+02 0.31289E+08 0.31289E+08
0.480E+080.46E-01
88 0.528E+02 0.2E+13 0.17141E+02 0.31289E+08 0.31289E+08
0.494E+080.46E-01
89 0.529E+02 0.2E+13 0.17351E+02 0.31289E+08 0.31289E+08
0.508E+080.46E-01
90 0.532E+02 0.2E+13 0.22767E+02 0.31289E+08 0.31289E+08
0.522E+080.47E-01
91 0.537E+02 0.2E+13 0.23287E+02 0.31289E+08 0.31289E+08
0.537E+080.47E-01
92 0.542E+02 0.2E+13 0.31195E+02 0.31289E+08 0.31289E+08
0.551E+080.47E-01
93 0.551E+02 0.2E+13 0.17903E+02 0.31289E+08 0.31289E+08
0.566E+080.46E-01
94 0.557E+02 0.2E+13 0.19592E+02 0.31289E+08 0.31289E+08
0.581E+080.46E-01
95 0.558E+02 0.2E+13 0.23957E+02 0.31289E+08 0.31289E+08
0.596E+080.46E-01
96 0.561E+02 0.2E+13 0.20223E+02 0.31289E+08 0.31289E+08
0.612E+080.46E-01
97 0.561E+02 0.2E+13 0.21250E+02 0.31289E+08 0.31289E+08
0.627E+080.46E-01
98 0.561E+02 0.2E+13 0.21664E+02 0.31289E+08 0.31289E+08
0.643E+080.46E-01
99 0.564E+02 0.2E+13 0.21714E+02 0.31289E+08 0.31289E+08
0.659E+080.46E-01
100 0.565E+02 0.2E+13 0.18929E+02 0.31289E+08 0.31289E+08
0.675E+080.46E-01
RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
101 0.567E+02 0.2E+13 0.23904E+02 0.31289E+08 0.31289E+08
0.692E+080.46E-01
102 0.572E+02 0.2E+13 0.19620E+02 0.31289E+08 0.31289E+08
0.708E+080.46E-01
103 0.578E+02 0.2E+13 0.39147E+02 0.31289E+08 0.31289E+08
0.725E+080.46E-01
104 0.581E+02 0.2E+13 0.27482E+02 0.31289E+08 0.31289E+08
0.742E+080.46E-01
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0.171E+100.46E-01
436 0.175E+03 0.2E+13 0.21482E+02 0.31285E+08 0.31285E+08
0.172E+100.46E-01
437 0.175E+03 0.2E+13 0.31471E+02 0.31285E+08 0.31285E+08
0.173E+100.46E-01
438 0.176E+03 0.2E+13 0.26103E+02 0.31285E+08 0.31285E+08
0.174E+100.46E-01
439 0.177E+03 0.2E+13 0.22533E+02 0.31285E+08 0.31285E+08
0.175E+100.46E-01
440 0.177E+03 0.2E+13 0.25121E+02 0.31285E+08 0.31285E+08
0.175E+100.46E-01
441 0.177E+03 0.2E+13 0.23995E+02 0.31285E+08 0.31285E+08
0.176E+100.46E-01
442 0.177E+03 0.2E+13 0.20766E+02 0.31285E+08 0.31285E+08
0.177E+100.46E-01
443 0.177E+03 0.2E+13 0.25744E+02 0.31285E+08 0.31285E+08
0.178E+100.46E-01
444 0.178E+03 0.2E+13 0.31574E+02 0.31285E+08 0.31285E+08
0.179E+100.46E-01
445 0.179E+03 0.2E+13 0.26902E+02 0.31285E+08 0.31285E+08
0.180E+100.46E-01
446 0.179E+03 0.2E+13 0.22791E+02 0.31285E+08 0.31285E+08
0.180E+100.46E-01
447 0.179E+03 0.2E+13 0.22148E+02 0.31285E+08 0.31285E+08
0.181E+100.46E-01
448 0.179E+03 0.2E+13 0.23778E+02 0.31285E+08 0.31285E+08
0.182E+100.46E-01
449 0.179E+03 0.2E+13 0.24992E+02 0.31285E+08 0.31285E+08
0.183E+100.46E-01
450 0.180E+03 0.2E+13 0.23988E+02 0.31285E+08 0.31285E+08
0.184E+100.46E-01
451 0.180E+03 0.2E+13 0.25143E+02 0.31285E+08 0.31285E+08
0.185E+100.46E-01
452 0.180E+03 0.2E+13 0.21934E+02 0.31285E+08 0.31285E+08
0.185E+100.46E-01
453 0.180E+03 0.2E+13 0.29451E+02 0.31285E+08 0.31285E+08
0.186E+100.46E-01
454 0.181E+03 0.2E+13 0.27299E+02 0.31285E+08 0.31285E+08
0.187E+100.46E-01
455 0.181E+03 0.2E+13 0.24571E+02 0.31285E+08 0.31285E+08
0.188E+100.46E-01
456 0.182E+03 0.2E+13 0.24498E+02 0.31285E+08 0.31285E+08
0.189E+100.46E-01
457 0.182E+03 0.2E+13 0.20942E+02 0.31285E+08 0.31285E+08
0.190E+100.46E-01
458 0.183E+03 0.2E+13 0.23601E+02 0.31285E+08 0.31285E+08
0.191E+100.46E-01
459 0.183E+03 0.2E+13 0.30713E+02 0.31285E+08 0.31285E+08
0.192E+100.46E-01
460 0.183E+03 0.2E+13 0.21932E+02 0.31285E+08 0.31285E+08
0.192E+100.46E-01
461 0.183E+03 0.2E+13 0.23659E+02 0.31285E+08 0.31285E+08
0.193E+100.46E-01
462 0.184E+03 0.2E+13 0.23749E+02 0.31285E+08 0.31285E+08
0.194E+100.46E-01
463 0.184E+03 0.2E+13 0.23697E+02 0.31285E+08 0.31285E+08
0.195E+100.46E-01
464 0.185E+03 0.2E+13 0.22201E+02 0.31285E+08 0.31285E+08
0.196E+100.46E-01
465 0.185E+03 0.2E+13 0.27947E+02 0.31285E+08 0.31285E+08
0.197E+100.46E-01
466 0.186E+03 0.2E+13 0.22474E+02 0.31285E+08 0.31285E+08
0.198E+100.46E-01
467 0.186E+03 0.2E+13 0.24791E+02 0.31285E+08 0.31285E+08
0.199E+100.46E-01
468 0.186E+03 0.2E+13 0.21111E+02 0.31285E+08 0.31285E+08
0.199E+100.46E-01
469 0.187E+03 0.2E+13 0.22436E+02 0.31285E+08 0.31285E+08
0.200E+100.46E-01
470 0.187E+03 0.2E+13 0.25538E+02 0.31285E+08 0.31285E+08
0.201E+100.46E-01
471 0.188E+03 0.2E+13 0.24106E+02 0.31285E+08 0.31285E+08
0.202E+100.46E-01
472 0.188E+03 0.2E+13 0.29541E+02 0.31285E+08 0.31285E+08
0.203E+100.46E-01
473 0.188E+03 0.2E+13 0.35370E+02 0.31285E+08 0.31285E+08
0.204E+100.46E-01
474 0.189E+03 0.2E+13 0.27705E+02 0.31285E+08 0.31285E+08
0.205E+100.46E-01
475 0.190E+03 0.2E+13 0.21442E+02 0.31285E+08 0.31285E+08
0.206E+100.46E-01
476 0.190E+03 0.2E+13 0.25690E+02 0.31285E+08 0.31285E+08
0.207E+100.46E-01
477 0.190E+03 0.2E+13 0.22433E+02 0.31285E+08 0.31285E+08
0.207E+100.46E-01
478 0.191E+03 0.2E+13 0.28169E+02 0.31285E+08 0.31285E+08
0.208E+100.46E-01
479 0.191E+03 0.2E+13 0.23126E+02 0.31285E+08 0.31285E+08
0.209E+100.46E-01
480 0.191E+03 0.2E+13 0.21990E+02 0.31285E+08 0.31285E+08
0.210E+100.46E-01
481 0.191E+03 0.2E+13 0.29641E+02 0.31285E+08 0.31285E+08
0.211E+100.46E-01
482 0.192E+03 0.2E+13 0.31886E+02 0.31285E+08 0.31285E+08
0.212E+100.46E-01
483 0.192E+03 0.2E+13 0.22627E+02 0.31285E+08 0.31285E+08
0.213E+100.46E-01
484 0.193E+03 0.2E+13 0.22301E+02 0.31285E+08 0.31285E+08
0.214E+100.46E-01
485 0.193E+03 0.2E+13 0.29604E+02 0.31285E+08 0.31285E+08
0.215E+100.46E-01
486 0.193E+03 0.2E+13 0.22975E+02 0.31285E+08 0.31285E+08
0.216E+100.46E-01
487 0.193E+03 0.2E+13 0.52794E+02 0.31285E+08 0.31285E+08
0.217E+100.46E-01
488 0.193E+03 0.2E+13 0.32462E+02 0.31285E+08 0.31285E+08
0.217E+100.46E-01
489 0.194E+03 0.2E+13 0.20495E+02 0.31285E+08 0.31285E+08
0.218E+100.46E-01
490 0.194E+03 0.2E+13 0.22173E+02 0.31285E+08 0.31285E+08
0.219E+100.46E-01
491 0.195E+03 0.2E+13 0.22809E+02 0.31285E+08 0.31285E+08
0.220E+100.46E-01
492 0.195E+03 0.2E+13 0.25723E+02 0.31285E+08 0.31285E+08
0.221E+100.46E-01
493 0.196E+03 0.2E+13 0.30055E+02 0.31285E+08 0.31285E+08
0.222E+100.46E-01
494 0.196E+03 0.2E+13 0.24764E+02 0.31285E+08 0.31285E+08
0.223E+100.46E-01
495 0.196E+03 0.2E+13 0.22285E+02 0.31285E+08 0.31285E+08
0.224E+100.46E-01
496 0.196E+03 0.2E+13 0.20778E+02 0.31285E+08 0.31285E+08
0.225E+100.46E-01
497 0.197E+03 0.2E+13 0.21957E+02 0.31285E+08 0.31285E+08
0.226E+100.46E-01
498 0.197E+03 0.2E+13 0.23360E+02 0.31285E+08 0.31285E+08
0.227E+100.46E-01
499 0.197E+03 0.2E+13 0.21620E+02 0.31285E+08 0.31285E+08
0.228E+100.46E-01
500 0.197E+03 0.2E+13 0.57141E+02 0.31285E+08 0.31285E+08
0.229E+100.46E-01
RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
501 0.198E+03 0.2E+13 0.22493E+02 0.31285E+08 0.31285E+08
0.230E+100.46E-01
502 0.199E+03 0.2E+13 0.21468E+02 0.31285E+08 0.31285E+08
0.231E+100.46E-01
503 0.199E+03 0.2E+13 0.22327E+02 0.31285E+08 0.31285E+08
0.232E+100.46E-01
504 0.199E+03 0.2E+13 0.22899E+02 0.31285E+08 0.31285E+08
0.232E+100.46E-01
505 0.199E+03 0.2E+13 0.21610E+02 0.31285E+08 0.31285E+08
0.233E+100.46E-01
506 0.200E+03 0.2E+13 0.29545E+02 0.31285E+08 0.31285E+08
0.234E+100.46E-01
507 0.200E+03 0.2E+13 0.30798E+02 0.31285E+08 0.31285E+08
0.235E+100.46E-01
508 0.200E+03 0.2E+13 0.25047E+02 0.31285E+08 0.31285E+08
0.236E+100.46E-01
509 0.201E+03 0.2E+13 0.24120E+02 0.31285E+08 0.31285E+08
0.237E+100.46E-01
510 0.201E+03 0.2E+13 0.21914E+02 0.31285E+08 0.31285E+08
0.238E+100.46E-01
511 0.201E+03 0.2E+13 0.21063E+02 0.31285E+08 0.31285E+08
0.239E+100.46E-01
512 0.201E+03 0.2E+13 0.24077E+02 0.31285E+08 0.31285E+08
0.240E+100.46E-01
513 0.201E+03 0.2E+13 0.23603E+02 0.31285E+08 0.31285E+08
0.241E+100.46E-01
514 0.202E+03 0.2E+13 0.27654E+02 0.31285E+08 0.31285E+08
0.242E+100.46E-01
515 0.202E+03 0.2E+13 0.29368E+02 0.31285E+08 0.31285E+08
0.243E+100.46E-01
516 0.202E+03 0.2E+13 0.29970E+02 0.31285E+08 0.31285E+08
0.244E+100.46E-01
517 0.203E+03 0.2E+13 0.21430E+02 0.31285E+08 0.31285E+08
0.245E+100.46E-01
RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
****************************************************************
* AVERAGED QUANTITIES *
****************************************************************
MEAN VALUE +/- RMS DEVIATION
<x> [<x^2>-<x>^2]**(1/2)
ELECTRON KINETIC ENERGY 109.076 54.2964
IONIC TEMPERATURE ************ 391535629497.27
DENSITY FUNCTIONAL ENERGY 23.777329 8.71662
CLASSICAL ENERGY ************ 0.557928E+07
CONSERVED ENERGY ************ 0.557930E+07
NOSE ENERGY ELECTRONS 0.000000 0.00000
NOSE ENERGY IONS 0.000000 0.00000
CONSTRAINTS ENERGY 0.000000 0.00000
ION DISPLACEMENT 0.792432E+09 0.734575E+09
CPU TIME 0.0445
****************************************************************
* *
* FINAL RESULTS *
* *
****************************************************************
****************************************************************
* ATOMIC COORDINATES *
****************************************************************
1 N 28303.103680 22644.746059 34263.489125
2 N 28302.635147 24896.292234 22675.681142
3 N 28302.880523 30931.427889 27182.946386
4 N 28304.867422 34736.492815 29087.452718
****************************************************************
****************************************************************
ELECTRONIC GRADIENT:
MAX. COMPONENT = 2.48180E-01 NORM = 1.38573E-02
TOTAL INTEGRATED ELECTRONIC DENSITY
IN G-SPACE = 20.000003
IN R-SPACE = 20.000003
(K+E1+L+N+X) TOTAL ENERGY = 21.42959591 A.U.
(K) KINETIC ENERGY = 34.05988088 A.U.
(E1=A-S+R) ELECTROSTATIC ENERGY = -9.85562663 A.U.
(S) ESELF = 39.89422804 A.U.
(R) ESR = 0.00000000 A.U.
(L) LOCAL PSEUDOPOTENTIAL ENERGY = -0.21031532 A.U.
(N) N-L PSEUDOPOTENTIAL ENERGY = 0.09002070 A.U.
(X) EXCHANGE-CORRELATION ENERGY = -2.65429051 A.U.
GRADIENT CORRECTION ENERGY = -0.49178335 A.U.
****************************************************************
================================================================
BIG MEMORY ALLOCATIONS
SCR 22668805 PME 11260080
YF 8346562 PSI 8346562
XF 8346562 RHOE 4173281
INZHP 4054951 GDE 2815020
GK 2703300 C2 2252008
----------------------------------------------------------------
[PEAK NUMBER 101] PEAK MEMORY 94532197 = 756.3 MBytes
================================================================
****************************************************************
* *
* TIMING *
* *
****************************************************************
SUBROUTINE CALLS CPU TIME ELAPSED TIME
INVFFTN 5130 3.63 3703.56
FWFFT 2565 3.31 3358.91
GCENER 513 3.21 3274.65
INVFFT 2052 2.54 2588.46
FWFFTN 2565 1.88 1917.98
FFT-G/S 15390 1.77 1805.97
XCENER 513 1.11 1131.45
FORCES 513 0.92 930.13
VPSI 513 0.83 846.63
GRADEN 513 0.82 833.21
RHOOFR 513 0.67 689.29
ROTATE 1514 0.61 625.25
PHASE 4617 0.51 520.70
VOFRHOA 513 0.49 496.86
VOFRHOB 513 0.33 341.35
OVLAP 1514 0.29 300.19
RNLSM2 501 0.17 175.11
EICALC 513 0.17 177.67
FNONLOC 513 0.14 137.75
RNLSM1 513 0.06 56.03
POSUPA 500 0.05 49.42
VELUPA 1000 0.04 42.85
----------------------------------------------------------------
TOTAL TIME 23.56 24003.42
****************************************************************
CPU TIME : 0 HOURS 0 MINUTES 23.64 SECONDS
ELAPSED TIME : 6 HOURS 41 MINUTES 45.64 SECONDS
*** CPMD| SIZE OF THE PROGRAM IS 211176/ 355204 kBYTES ***
PROGRAM CPMD ENDED AT: Wed Apr 4 05:22:44 2007
And why the final atomic coordinates become so large(eg:28303.103680 a.u.)?
Could anybody help me? Thanks very much.
Bairu YU
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