PROGRAM CPMD STARTED AT: Mon Apr 26 14:56:12 2004
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VERSION 3.9.0
COPYRIGHT
IBM RESEARCH DIVISION
MPI FESTKOERPERFORSCHUNG STUTTGART
The CPMD consortium
WWW: http://www.cpmd.org
Mailinglist: cpmd-list@cpmd.org
E-mail: cpmd@cpmd.org
*** Apr 26 2004 -- 14:35:28 ***
THE INPUT FILE IS: cpmd-init-run.in
THIS JOB RUNS ON: magicslim
THE CURRENT DIRECTORY IS:
/home/akohlmey/testing/prot
THE TEMPORARY DIRECTORY IS:
/home/akohlmey/testing/prot
THE PROCESS ID IS: 10212
CAR-PARRINELLO MOLECULAR DYNAMICS
PATH TO THE RESTART FILES: ./
RESTART WITH OLD ORBITALS
RESTART WITH OLD ION POSITIONS
RESTART WITH LATEST RESTART FILE
ITERATIVE ORTHOGONALIZATION
MAXIT: 30
EPS: 1.00E-06
MAXIMUM NUMBER OF STEPS: 200 STEPS
PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS
STORE INTERMEDIATE RESULTS EVERY 10001 STEPS
STORE INTERMEDIATE RESULTS EVERY 201 SELF-CONSISTENT STEPS
NUMBER OF DISTINCT RESTART FILES: 1
TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR
FICTITIOUS ELECTRON MASS: 600.0000
TIME STEP FOR ELECTRONS: 4.0000
TIME STEP FOR IONS: 4.0000
TRAJECTORIES ARE SAVED ON FILE EVERY 20 STEPS
ELECTRON DYNAMICS: THE TEMPERATURE IS NOT CONTROLLED
ION DYNAMICS WITH RESCALING OF VELOCITIES
TEMPERATURE(KELVIN): 4.000000E+02
TOLERANCE: 5.000000E+01
SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
NUMBER OF SPLINE POINTS: 1001
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: 5.00000E-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| THE NEW SIZE OF THE PROGRAM IS 1140/ 14124 kBYTES ***
***************************** ATOMS ****************************
NR TYPE X(bohr) Y(bohr) Z(bohr) MBL
1 O 1.384602 -8.019997 4.135854 3
2 O -1.577354 -8.924609 8.256402 3
3 O 5.011175 -2.969515 -0.247365 3
4 O 6.164853 -8.435926 5.000593 3
5 O -8.949931 9.167061 -3.866190 3
6 O -4.520225 0.748898 7.413584 3
7 O -1.038026 -8.643607 -3.873749 3
8 O 4.305174 -6.412029 -8.251866 3
9 O -6.640875 -8.201411 4.599971 3
10 O -7.264485 1.025743 -4.720347 3
11 O 5.031395 4.296292 4.844124 3
12 O 7.615785 4.688410 -5.896701 3
13 O -2.529398 -1.532568 -0.389284 3
14 O 6.358172 -8.262449 -0.486415 3
15 O 1.401232 -1.177866 -3.551362 3
16 O 8.614316 6.852146 8.178545 3
17 O 2.731221 7.224422 -2.539225 3
18 O 1.445640 2.447195 8.011682 3
19 O -4.859052 5.866276 -9.229233 3
20 O -7.786994 6.153704 1.905978 3
21 O 0.849621 5.882339 2.668482 3
22 O 7.747499 0.043086 8.001289 3
23 O -1.021775 -4.576349 -7.491819 3
24 O -8.574443 -2.159957 -0.461093 3
25 O -3.029609 3.338012 1.083191 3
26 O -6.045800 -2.990680 -8.382258 3
27 O 1.056735 -2.792826 3.392247 3
28 O -3.479552 5.422380 -3.918914 3
29 O 1.760091 3.143559 -5.713964 3
30 O 9.231500 1.219818 3.550984 3
31 O -9.028166 -7.549455 -8.679700 3
32 O -5.548236 -6.085107 -0.137572 3
33 O 3.524528 -2.487068 7.914361 3
34 H 0.340907 -8.143018 5.706217 3
35 H 0.866061 -6.491587 3.152819 3
36 H -1.683179 -7.276390 9.174809 3
37 H -2.734434 -10.175985 9.072952 3
38 H 5.066922 -4.856407 -0.157981 3
39 H 6.747267 -2.303387 -0.583736 3
40 H 4.278529 -8.525310 4.926516 3
41 H 6.830037 -9.933723 5.941299 3
42 H -9.834701 7.541518 -4.248104 3
43 H -9.875141 10.080554 -2.494816 3
44 H -5.355106 0.721119 5.718500 3
45 H -5.099804 -0.737938 8.425721 3
46 H 0.384559 -9.612658 -3.094237 3
47 H -2.354599 -9.848118 -4.495847 3
48 H 5.945834 -7.199100 -7.742018 3
49 H 2.878809 -7.344231 -7.434938 3
50 H -8.072720 -7.116519 5.186353 3
51 H -5.217156 -8.088783 5.837553 3
52 H -6.789785 -0.073510 -6.182428 3
53 H -5.820923 2.169783 -4.297804 3
54 H 6.282772 2.975752 4.332386 3
55 H 5.719256 5.285375 6.299969 3
56 H 8.893995 3.482765 -5.200904 3
57 H 5.918433 3.858065 -5.928070 3
58 H -3.695548 -2.984633 -0.069353 3
59 H -3.279619 0.047432 0.326167 3
60 H 5.974558 -8.125822 1.358902 3
61 H 5.170290 -9.494739 -1.287092 3
62 H 2.918304 -1.977220 -2.757299 3
63 H -0.077101 -1.336414 -2.385023 3
64 H 10.480798 6.559617 8.143207 3
65 H 7.886582 6.087374 9.745884 3
66 H 2.511257 6.197545 -0.968296 3
67 H 2.567760 6.104004 -4.052139 3
68 H 2.297529 3.146394 6.476469 3
69 H -0.414228 2.761835 7.898299 3
70 H -4.420636 4.116957 -9.794072 3
71 H -4.527406 6.031438 -7.376167 3
72 H -7.647532 7.555125 3.166236 3
73 H -9.225642 6.503681 0.731702 3
74 H 2.471951 5.402349 3.510544 3
75 H 0.531958 7.728223 2.919438 3
76 H 8.451233 0.550099 6.322267 3
77 H 9.166116 -0.270798 9.209769 3
78 H -1.116072 -5.767444 -6.027659 3
79 H -0.010582 -3.056632 -7.003325 3
80 H -8.032280 -1.321296 -2.065282 3
81 H -7.506748 -3.689312 -0.157603 3
82 H -4.512477 4.426872 1.515371 3
83 H -1.452443 4.120359 1.769728 3
84 H -7.317964 -4.385487 -8.295519 3
85 H -4.305174 -3.725973 -8.400399 3
86 H 2.603098 -2.481588 2.351386 3
87 H -0.476778 -2.294694 2.406755 3
88 H -2.166760 4.227506 -4.567090 3
89 H -3.933465 4.957129 -2.144461 3
90 H 1.898797 1.530489 -4.739622 3
91 H 1.525954 2.753331 -7.548133 3
92 H 10.103798 2.816826 3.041514 3
93 H 9.359246 -0.042141 2.150319 3
94 H -8.388305 -8.099177 -6.988774 3
95 H -9.482645 -9.069929 -9.705822 3
96 H -5.645178 -6.951735 1.538804 3
97 H -5.530094 -7.378435 -1.515182 3
98 H 3.529441 -4.121492 8.935380 3
99 H 5.233218 -1.630645 7.668130 3
100 H 2.314536 -2.421873 6.415620 3
****************************************************************
NUMBER OF STATES: 132
NUMBER OF ELECTRONS: 264.00000
CHARGE: 1.00000
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 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0
============================================================
| pseudopotential report: version 7.3.4 date 2- 3-2004 |
------------------------------------------------------------
| oxygen C-A + B88gx + LYPgc exchange-corr |
| z = 8.00 zv = 6.00 exfact = 1.00000 |
| etot = -31.57898 |
| index orbital occupation energy |
| 1 200 2.00 -1.75 |
| 2 210 4.00 -0.66 |
| keyps = 3 ifpcor = 0 |
| rinner = 0.80 for L= 1 |
| rinner = 0.80 for L= 2 |
| rinner = 0.80 for L= 3 |
| new generation scheme: |
| nbeta = 4 kkbeta = 507 rcloc = 1.0000 |
| ibeta l epsilon rcut iptype |
| 1 0 -1.75 1.20 2 |
| 2 0 -0.20 1.20 2 |
| 3 1 -0.80 1.20 2 |
| 4 1 0.20 1.20 2 |
| npf = 8 ptryc = 10.000 |
| lloc = 2 eloc = 0.000 |
| ifqopt = 3 nqf = 8 qtryc = 10.000 |
| all electron calculation used schroedinger equation |
| ************logarithmic mesh************ |
============================================================
============================================================
| pseudopotential report: version 7.3.4 date 10-23-2003 |
------------------------------------------------------------
| hydrogen C-A + B88gx + LYPgc exchange-corr |
| z = 1.00 zv = 1.00 exfact = 1.00000 |
| etot = -0.92437 |
| index orbital occupation energy |
| 1 100 1.00 -0.48 |
| keyps = 3 ifpcor = 0 |
| rinner = 0.80 for L= 1 |
| new generation scheme: |
| nbeta = 1 kkbeta = 371 rcloc = 0.8000 |
| ibeta l epsilon rcut iptype |
| 1 0 -0.48 0.80 2 |
| npf = 6 ptryc = 10.000 |
| lloc = 1 eloc = 0.000 |
| ifqopt = 3 nqf = 8 qtryc = 10.000 |
| all electron calculation used schroedinger equation |
| ************logarithmic mesh************ |
============================================================
****************************************************************
* ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
* O 15.9994 1.2000 NO VANDERBILT *
* H 1.0080 1.2000 NO VANDERBILT *
****************************************************************
OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
NUMBER OF CPUS PER TASK 1
OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
*** RGGEN| THE NEW SIZE OF THE PROGRAM IS 5476/ 21016 kBYTES ***
************************** SUPERCELL ***************************
SYMMETRY: SIMPLE CUBIC
LATTICE CONSTANT(a.u.): 18.82150
CELL DIMENSION: 18.8215 1.0000 1.0000 0.0000 0.0000 0.0000
VOLUME(OMEGA IN BOHR^3): 6667.49578
LATTICE VECTOR A1(BOHR): 18.8215 0.0000 0.0000
LATTICE VECTOR A2(BOHR): 0.0000 18.8215 0.0000
LATTICE VECTOR A3(BOHR): 0.0000 0.0000 18.8215
RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0531 0.0000 0.0000
RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0531 0.0000
RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0531
REAL SPACE MESH: 60 60 60
WAVEFUNCTION CUTOFF(RYDBERG): 25.00000
DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 100.00000
NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 6999
NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 56226
****************************************************************
*** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 13052/ 30324 kBYTES ***
*** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 19572/ 33716 kBYTES ***
GENERATE ATOMIC BASIS SET
O SLATER ORBITALS
2S ALPHA= 2.2458 OCCUPATION= 2.00
2P ALPHA= 2.2266 OCCUPATION= 4.00
H SLATER ORBITALS
1S ALPHA= 1.0000 OCCUPATION= 1.00
INITIALIZATION TIME: 2.44 SECONDS
*** MDPT| THE NEW SIZE OF THE PROGRAM IS 20712/ 95964 kBYTES ***
RV30| WARNING! NO WAVEFUNCTION VELOCITIES
RESTART INFORMATION READ ON FILE ./RESTART.1
*** PHFAC| THE NEW SIZE OF THE PROGRAM IS 35496/ 210476 kBYTES ***
****************************************************************
* ATOMIC COORDINATES *
****************************************************************
1 O 1.384602 -8.019997 4.135854
2 O -1.577354 -8.924609 8.256402
3 O 5.011175 -2.969515 -0.247365
4 O 6.164853 -8.435926 5.000593
5 O -8.949931 9.167061 -3.866190
6 O -4.520225 0.748898 7.413584
7 O -1.038026 -8.643607 -3.873749
8 O 4.305174 -6.412029 -8.251866
9 O -6.640875 -8.201411 4.599971
10 O -7.264485 1.025743 -4.720347
11 O 5.031395 4.296292 4.844124
12 O 7.615785 4.688410 -5.896701
13 O -2.529398 -1.532568 -0.389284
14 O 6.358172 -8.262449 -0.486415
15 O 1.401232 -1.177866 -3.551362
16 O 8.614316 6.852146 8.178545
17 O 2.731221 7.224422 -2.539225
18 O 1.445640 2.447195 8.011682
19 O -4.859052 5.866276 -9.229233
20 O -7.786994 6.153704 1.905978
21 O 0.849621 5.882339 2.668482
22 O 7.747499 0.043086 8.001289
23 O -1.021775 -4.576349 -7.491819
24 O -8.574443 -2.159957 -0.461093
25 O -3.029609 3.338012 1.083191
26 O -6.045800 -2.990680 -8.382258
27 O 1.056735 -2.792826 3.392247
28 O -3.479552 5.422380 -3.918914
29 O 1.760091 3.143559 -5.713964
30 O 9.231500 1.219818 3.550984
31 O -9.028166 -7.549455 -8.679700
32 O -5.548236 -6.085107 -0.137572
33 O 3.524528 -2.487068 7.914361
34 H 0.340907 -8.143018 5.706217
35 H 0.866061 -6.491587 3.152819
36 H -1.683179 -7.276390 9.174809
37 H -2.734434 -10.175985 9.072952
38 H 5.066922 -4.856407 -0.157981
39 H 6.747267 -2.303387 -0.583736
40 H 4.278529 -8.525310 4.926516
41 H 6.830037 -9.933723 5.941299
42 H -9.834701 7.541518 -4.248104
43 H -9.875141 10.080554 -2.494816
44 H -5.355106 0.721119 5.718500
45 H -5.099804 -0.737938 8.425721
46 H 0.384559 -9.612658 -3.094237
47 H -2.354599 -9.848118 -4.495847
48 H 5.945834 -7.199100 -7.742018
49 H 2.878809 -7.344231 -7.434938
50 H -8.072720 -7.116519 5.186353
51 H -5.217156 -8.088783 5.837553
52 H -6.789785 -0.073510 -6.182428
53 H -5.820923 2.169783 -4.297804
54 H 6.282772 2.975752 4.332386
55 H 5.719256 5.285375 6.299969
56 H 8.893995 3.482765 -5.200904
57 H 5.918433 3.858065 -5.928070
58 H -3.695548 -2.984633 -0.069353
59 H -3.279619 0.047432 0.326167
60 H 5.974558 -8.125822 1.358902
61 H 5.170290 -9.494739 -1.287092
62 H 2.918304 -1.977220 -2.757299
63 H -0.077101 -1.336414 -2.385023
64 H 10.480798 6.559617 8.143207
65 H 7.886582 6.087374 9.745884
66 H 2.511257 6.197545 -0.968296
67 H 2.567760 6.104004 -4.052139
68 H 2.297529 3.146394 6.476469
69 H -0.414228 2.761835 7.898299
70 H -4.420636 4.116957 -9.794072
71 H -4.527406 6.031438 -7.376167
72 H -7.647532 7.555125 3.166236
73 H -9.225642 6.503681 0.731702
74 H 2.471951 5.402349 3.510544
75 H 0.531958 7.728223 2.919438
76 H 8.451233 0.550099 6.322267
77 H 9.166116 -0.270798 9.209769
78 H -1.116072 -5.767444 -6.027659
79 H -0.010582 -3.056632 -7.003325
80 H -8.032280 -1.321296 -2.065282
81 H -7.506748 -3.689312 -0.157603
82 H -4.512477 4.426872 1.515371
83 H -1.452443 4.120359 1.769728
84 H -7.317964 -4.385487 -8.295519
85 H -4.305174 -3.725973 -8.400399
86 H 2.603098 -2.481588 2.351386
87 H -0.476778 -2.294694 2.406755
88 H -2.166760 4.227506 -4.567090
89 H -3.933465 4.957129 -2.144461
90 H 1.898797 1.530489 -4.739622
91 H 1.525954 2.753331 -7.548133
92 H 10.103798 2.816826 3.041514
93 H 9.359246 -0.042141 2.150319
94 H -8.388305 -8.099177 -6.988774
95 H -9.482645 -9.069929 -9.705822
96 H -5.645178 -6.951735 1.538804
97 H -5.530094 -7.378435 -1.515182
98 H 3.529441 -4.121492 8.935380
99 H 5.233218 -1.630645 7.668130
100 H 2.314536 -2.421873 6.415620
****************************************************************
DEGREES OF FREEDOM FOR SYSTEM: 297
EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS
****************************************************************
* ATOMIC COORDINATES *
****************************************************************
1 O 1.384602 -8.019997 4.135854
2 O -1.577354 -8.924609 8.256402
3 O 5.011175 -2.969515 -0.247365
4 O 6.164853 -8.435926 5.000593
5 O -8.949931 9.167061 -3.866190
6 O -4.520225 0.748898 7.413584
7 O -1.038026 -8.643607 -3.873749
8 O 4.305174 -6.412029 -8.251866
9 O -6.640875 -8.201411 4.599971
10 O -7.264485 1.025743 -4.720347
11 O 5.031395 4.296292 4.844124
12 O 7.615785 4.688410 -5.896701
13 O -2.529398 -1.532568 -0.389284
14 O 6.358172 -8.262449 -0.486415
15 O 1.401232 -1.177866 -3.551362
16 O 8.614316 6.852146 8.178545
17 O 2.731221 7.224422 -2.539225
18 O 1.445640 2.447195 8.011682
19 O -4.859052 5.866276 -9.229233
20 O -7.786994 6.153704 1.905978
21 O 0.849621 5.882339 2.668482
22 O 7.747499 0.043086 8.001289
23 O -1.021775 -4.576349 -7.491819
24 O -8.574443 -2.159957 -0.461093
25 O -3.029609 3.338012 1.083191
26 O -6.045800 -2.990680 -8.382258
27 O 1.056735 -2.792826 3.392247
28 O -3.479552 5.422380 -3.918914
29 O 1.760091 3.143559 -5.713964
30 O 9.231500 1.219818 3.550984
31 O -9.028166 -7.549455 -8.679700
32 O -5.548236 -6.085107 -0.137572
33 O 3.524528 -2.487068 7.914361
34 H 0.340907 -8.143018 5.706217
35 H 0.866061 -6.491587 3.152819
36 H -1.683179 -7.276390 9.174809
37 H -2.734434 -10.175985 9.072952
38 H 5.066922 -4.856407 -0.157981
39 H 6.747267 -2.303387 -0.583736
40 H 4.278529 -8.525310 4.926516
41 H 6.830037 -9.933723 5.941299
42 H -9.834701 7.541518 -4.248104
43 H -9.875141 10.080554 -2.494816
44 H -5.355106 0.721119 5.718500
45 H -5.099804 -0.737938 8.425721
46 H 0.384559 -9.612658 -3.094237
47 H -2.354599 -9.848118 -4.495847
48 H 5.945834 -7.199100 -7.742018
49 H 2.878809 -7.344231 -7.434938
50 H -8.072720 -7.116519 5.186353
51 H -5.217156 -8.088783 5.837553
52 H -6.789785 -0.073510 -6.182428
53 H -5.820923 2.169783 -4.297804
54 H 6.282772 2.975752 4.332386
55 H 5.719256 5.285375 6.299969
56 H 8.893995 3.482765 -5.200904
57 H 5.918433 3.858065 -5.928070
58 H -3.695548 -2.984633 -0.069353
59 H -3.279619 0.047432 0.326167
60 H 5.974558 -8.125822 1.358902
61 H 5.170290 -9.494739 -1.287092
62 H 2.918304 -1.977220 -2.757299
63 H -0.077101 -1.336414 -2.385023
64 H 10.480798 6.559617 8.143207
65 H 7.886582 6.087374 9.745884
66 H 2.511257 6.197545 -0.968296
67 H 2.567760 6.104004 -4.052139
68 H 2.297529 3.146394 6.476469
69 H -0.414228 2.761835 7.898299
70 H -4.420636 4.116957 -9.794072
71 H -4.527406 6.031438 -7.376167
72 H -7.647532 7.555125 3.166236
73 H -9.225642 6.503681 0.731702
74 H 2.471951 5.402349 3.510544
75 H 0.531958 7.728223 2.919438
76 H 8.451233 0.550099 6.322267
77 H 9.166116 -0.270798 9.209769
78 H -1.116072 -5.767444 -6.027659
79 H -0.010582 -3.056632 -7.003325
80 H -8.032280 -1.321296 -2.065282
81 H -7.506748 -3.689312 -0.157603
82 H -4.512477 4.426872 1.515371
83 H -1.452443 4.120359 1.769728
84 H -7.317964 -4.385487 -8.295519
85 H -4.305174 -3.725973 -8.400399
86 H 2.603098 -2.481588 2.351386
87 H -0.476778 -2.294694 2.406755
88 H -2.166760 4.227506 -4.567090
89 H -3.933465 4.957129 -2.144461
90 H 1.898797 1.530489 -4.739622
91 H 1.525954 2.753331 -7.548133
92 H 10.103798 2.816826 3.041514
93 H 9.359246 -0.042141 2.150319
94 H -8.388305 -8.099177 -6.988774
95 H -9.482645 -9.069929 -9.705822
96 H -5.645178 -6.951735 1.538804
97 H -5.530094 -7.378435 -1.515182
98 H 3.529441 -4.121492 8.935380
99 H 5.233218 -1.630645 7.668130
100 H 2.314536 -2.421873 6.415620
****************************************************************
CPU TIME FOR INITIALIZATION: 21.01 SECONDS
ATOM COORDINATES GRADIENTS (-FORCES)
1 O 1.3841 -8.0188 4.1363 -5.146E-03 -1.945E-02 -1.467E-02
2 O -1.5759 -8.9252 8.2560 -3.492E-02 1.940E-02 5.074E-03
3 O 5.0097 -2.9693 -0.2467 5.848E-03 -4.908E-03 -7.465E-03
4 O 6.1654 -8.4369 5.0012 1.323E-03 1.660E-03 -4.038E-03
5 O -8.9496 9.1660 -3.8669 8.850E-03 1.234E-02 9.852E-03
6 O -4.5203 0.7472 7.4133 1.379E-03 3.401E-02 -5.818E-03
7 O -1.0375 -8.6443 -3.8751 -3.271E-02 2.115E-02 3.003E-03
8 O 4.3057 -6.4132 -8.2513 -2.614E-02 6.159E-03 7.818E-03
9 O -6.6417 -8.2011 4.6002 1.844E-02 2.471E-03 1.162E-03
10 O -7.2637 1.0239 -4.7196 -5.955E-03 2.679E-02 -6.562E-03
11 O 5.0312 4.2978 4.8438 6.038E-03 -1.853E-02 1.022E-02
12 O 7.6164 4.6891 -5.8960 -1.867E-02 -9.608E-03 -1.010E-02
13 O -2.5287 -1.5332 -0.3905 -2.525E-02 -6.309E-04 3.088E-02
14 O 6.3593 -8.2620 -0.4874 -2.476E-02 3.837E-04 2.172E-02
15 O 1.4002 -1.1771 -3.5517 1.592E-02 -1.168E-02 5.835E-04
16 O 8.6137 6.8537 8.1782 2.559E-03 -2.195E-02 -2.693E-03
17 O 2.7320 7.2240 -2.5384 -5.146E-03 5.580E-03 -8.471E-03
18 O 1.4453 2.4480 8.0123 -2.281E-02 -3.500E-03 -1.622E-02
19 O -4.8606 5.8670 -9.2288 2.724E-02 -9.631E-03 -8.995E-03
20 O -7.7871 6.1554 1.9064 -7.558E-04 -2.652E-02 -4.930E-03
21 O 0.8488 5.8819 2.6670 1.688E-02 9.392E-03 8.665E-03
22 O 7.7476 0.0444 8.0014 4.206E-03 -2.709E-02 1.225E-02
23 O -1.0226 -4.5776 -7.4917 1.213E-02 2.325E-02 -1.148E-02
24 O -8.5758 -2.1595 -0.4604 1.370E-02 5.571E-03 -1.667E-02
25 O -3.0285 3.3381 1.0821 -5.000E-02 -1.861E-03 3.908E-04
26 O -6.0468 -2.9911 -8.3827 1.423E-02 9.271E-03 6.208E-03
27 O 1.0585 -2.7923 3.3914 -2.729E-02 -1.053E-02 1.821E-02
28 O -3.4793 5.4223 -3.9190 -1.143E-02 -1.503E-02 -1.227E-02
29 O 1.7618 3.1437 -5.7150 -2.648E-02 2.047E-02 5.745E-03
30 O 9.2319 1.2208 3.5503 -2.571E-03 -6.492E-03 -3.082E-03
31 O -9.0294 -7.5500 -8.6803 2.389E-02 2.693E-02 2.489E-02
32 O -5.5486 -6.0853 -0.1360 1.075E-02 -8.599E-03 -3.445E-02
33 O 3.5254 -2.4866 7.9151 -2.810E-02 6.551E-03 -2.498E-02
34 H 0.3422 -8.1445 5.7081 -2.934E-03 -9.659E-05 -5.528E-03
35 H 0.8607 -6.4931 3.1575 7.181E-03 -4.010E-04 9.889E-03
36 H -1.6788 -7.2785 9.1775 8.389E-05 -1.010E-02 -3.398E-03
37 H -2.7346-10.1749 9.0753 6.000E-03 1.905E-03 -1.088E-02
38 H 5.0734 -4.8572 -0.1600 8.376E-03 1.086E-02 -8.741E-03
39 H 6.7448 -2.3040 -0.5793 -9.863E-05 -1.537E-02 1.660E-03
40 H 4.2764 -8.5212 4.9182 6.176E-03 2.008E-03 6.855E-03
41 H 6.8297 -9.9342 5.9433 -6.617E-03 1.411E-02 -9.607E-03
42 H -9.8408 7.5455 -4.2485 2.348E-03 8.533E-03 2.936E-03
43 H -9.8736 10.0778 -2.4958 -3.185E-03 -7.319E-03 -5.725E-03
44 H -5.3544 0.7153 5.7204 6.290E-03 1.458E-03 1.650E-02
45 H -5.1019 -0.7375 8.4289 -4.083E-03 2.545E-03 -1.010E-02
46 H 0.3835 -9.6118 -3.0945 -4.459E-03 -6.154E-03 -2.465E-03
47 H -2.3575 -9.8523 -4.4977 2.144E-02 6.604E-03 1.670E-02
48 H 5.9459 -7.2007 -7.7408 -4.943E-03 1.066E-02 -8.789E-03
49 H 2.8789 -7.3531 -7.4337 1.590E-02 1.599E-02 -7.988E-03
50 H -8.0721 -7.1185 5.1876 1.065E-02 -7.087E-03 5.458E-05
51 H -5.2175 -8.0859 5.8405 -1.133E-02 -2.114E-03 -7.299E-03
52 H -6.7894 -0.0720 -6.1829 4.418E-03 2.170E-03 8.166E-03
53 H -5.8248 2.1769 -4.2997 -6.659E-03 -1.293E-02 -7.942E-03
54 H 6.2811 2.9748 4.3306 -3.416E-03 1.080E-02 4.642E-03
55 H 5.7198 5.2837 6.3002 5.084E-03 -1.339E-02 -1.408E-02
56 H 8.8891 3.4826 -5.1999 -3.062E-03 -5.062E-03 -9.736E-03
57 H 5.9180 3.8542 -5.9298 1.141E-02 5.352E-03 5.150E-03
58 H -3.7021 -2.9834 -0.0650 1.215E-02 6.618E-03 -1.086E-02
59 H -3.2821 0.0488 0.3280 7.974E-03 -2.814E-03 -5.287E-03
60 H 5.9758 -8.1261 1.3637 7.739E-03 -1.274E-02 -7.827E-03
61 H 5.1680 -9.4963 -1.2819 5.445E-04 6.537E-03 2.710E-03
62 H 2.9165 -1.9776 -2.7553 -9.375E-03 2.499E-03 2.572E-03
63 H -0.0812 -1.3422 -2.3813 8.697E-03 1.400E-03 -2.945E-03
64 H 10.4758 6.5568 8.1384 -4.568E-03 -8.720E-03 1.087E-02
65 H 7.8901 6.0908 9.7451 1.279E-02 -6.612E-03 4.392E-03
66 H 2.5150 6.2013 -0.9685 -8.877E-03 -2.176E-04 -8.079E-03
67 H 2.5659 6.1037 -4.0525 -1.884E-04 -6.416E-03 1.007E-02
68 H 2.3016 3.1501 6.4763 -7.990E-03 -7.252E-03 1.329E-02
69 H -0.4186 2.7580 7.8985 2.166E-02 -3.448E-03 -9.987E-03
70 H -4.4201 4.1141 -9.7931 -4.818E-03 7.941E-03 3.414E-03
71 H -4.5291 6.0299 -7.3776 -4.682E-03 -9.831E-03 -6.127E-03
72 H -7.6525 7.5550 3.1700 9.012E-05 1.360E-04 -1.122E-02
73 H -9.2202 6.4991 0.7288 1.054E-02 6.720E-03 1.368E-02
74 H 2.4704 5.4019 3.5139 -3.704E-03 5.621E-03 -6.322E-03
75 H 0.5241 7.7260 2.9233 1.409E-02 -5.227E-03 1.205E-03
76 H 8.4554 0.5555 6.3226 5.029E-03 -7.938E-03 2.951E-03
77 H 9.1661 -0.2716 9.2120 -1.626E-02 1.344E-03 -1.891E-02
78 H -1.1149 -5.7626 -6.0266 6.220E-03 8.791E-04 6.597E-03
79 H -0.0148 -3.0549 -7.0011 -4.724E-03 -1.547E-02 4.029E-03
80 H -8.0269 -1.3188 -2.0660 -2.022E-03 -5.654E-03 1.059E-02
81 H -7.5045 -3.6947 -0.1565 -6.331E-03 4.140E-03 -1.075E-02
82 H -4.5105 4.4261 1.5273 1.046E-02 -6.757E-03 -4.642E-03
83 H -1.4545 4.1185 1.7701 4.566E-03 9.141E-03 4.599E-03
84 H -7.3155 -4.3860 -8.2912 4.645E-03 -9.468E-04 -1.026E-02
85 H -4.3054 -3.7337 -8.3988 -4.263E-03 4.564E-03 9.361E-03
86 H 2.6035 -2.4813 2.3516 -7.115E-03 1.511E-04 -6.943E-03
87 H -0.4747 -2.2920 2.4008 1.031E-02 2.257E-03 2.816E-03
88 H -2.1635 4.2325 -4.5653 6.489E-04 3.750E-03 1.255E-02
89 H -3.9349 4.9593 -2.1469 1.539E-02 -2.622E-03 -4.661E-03
90 H 1.8955 1.5305 -4.7434 -4.994E-03 -9.454E-03 3.316E-03
91 H 1.5309 2.7510 -7.5518 4.713E-03 2.499E-03 5.395E-03
92 H 10.1030 2.8185 3.0472 -1.392E-03 -2.892E-03 -6.205E-03
93 H 9.3587 -0.0437 2.1533 6.484E-03 2.160E-03 -3.475E-03
94 H -8.3866 -8.1045 -6.9835 -1.342E-02 -2.818E-03 -1.238E-02
95 H -9.4784 -9.0715 -9.7056 -8.468E-04 3.838E-03 9.935E-03
96 H -5.6468 -6.9509 1.5358 -1.091E-03 -5.691E-03 -1.771E-03
97 H -5.5273 -7.3819 -1.5175 -2.219E-04 1.436E-02 1.721E-02
98 H 3.5265 -4.1174 8.9292 1.496E-02 -1.244E-02 5.808E-03
99 H 5.2371 -1.6278 7.6671 5.720E-03 1.946E-03 8.897E-03
100 H 2.3145 -2.4217 6.4117 6.133E-03 -1.138E-03 5.525E-03
TOTAL INTEGRATED ELECTRONIC DENSITY
IN G-SPACE = 264.000000
IN R-SPACE = 264.000000
VANDERBILT AUGMENTATION CHARGES (MEAN VALUE PER ATOM)
ATOM TYPE NR. OF ATOMS CHARGE
O 33 0.833
H 67 0.028
(K+E1+L+N+X) TOTAL ENERGY = -568.59217366 A.U.
(K) KINETIC ENERGY = 259.64897647 A.U.
(E1=A-S+R) ELECTROSTATIC ENERGY = -378.64353650 A.U.
(S) ESELF = 417.40693732 A.U.
(R) ESR = 25.03252034 A.U.
(L) LOCAL PSEUDOPOTENTIAL ENERGY = -460.53617599 A.U.
(N) N-L PSEUDOPOTENTIAL ENERGY = 149.52591638 A.U.
(X) EXCHANGE-CORRELATION ENERGY = -138.58735403 A.U.
GRADIENT CORRECTION ENERGY = -7.31244968 A.U.
NFI EKINC TEMPP EKS ECLASSIC EHAM DIS TCPU
1 0.00004 397.3 -568.59217 -568.40532 -568.40528 0.217E-04 20.44
2 0.00063 389.8 -568.58911 -568.40580 -568.40518 0.862E-04 20.45
3 0.00264 378.7 -568.58579 -568.40773 -568.40509 0.192E-03 20.45
4 0.00655 365.6 -568.58353 -568.41162 -568.40507 0.338E-03 20.45
5 0.01189 352.3 -568.58267 -568.41699 -568.40510 0.520E-03 20.46
6 0.01752 400.0 -568.58275 -568.39465 -568.37713 0.737E-03 20.45
7 0.02238 389.3 -568.58263 -568.39954 -568.37716 0.101E-02 20.45
8 0.02585 381.3 -568.58233 -568.40302 -568.37717 0.132E-02 20.45
9 0.02768 376.0 -568.58165 -568.40485 -568.37717 0.167E-02 20.47
10 0.02803 373.1 -568.58063 -568.40518 -568.37716 0.206E-02 20.45
11 0.02729 372.1 -568.57942 -568.40444 -568.37715 0.248E-02 20.45
12 0.02593 372.4 -568.57819 -568.40308 -568.37714 0.295E-02 20.46
13 0.02431 373.3 -568.57700 -568.40146 -568.37714 0.344E-02 20.45
14 0.02269 374.3 -568.57584 -568.39984 -568.37715 0.398E-02 20.46
15 0.02124 374.9 -568.57468 -568.39839 -568.37715 0.455E-02 20.45
16 0.02001 375.0 -568.57348 -568.39716 -568.37715 0.516E-02 20.46
17 0.01903 374.4 -568.57223 -568.39617 -568.37715 0.580E-02 20.45
18 0.01828 373.2 -568.57094 -568.39542 -568.37714 0.648E-02 20.45
19 0.01773 371.7 -568.56966 -568.39488 -568.37714 0.720E-02 20.45
20 0.01733 369.9 -568.56843 -568.39447 -568.37714 0.794E-02 20.45
21 0.01702 368.1 -568.56727 -568.39416 -568.37714 0.872E-02 20.46
22 0.01676 366.5 -568.56622 -568.39390 -568.37714 0.954E-02 20.45
23 0.01651 365.0 -568.56531 -568.39365 -568.37714 0.104E-01 20.45
24 0.01627 363.9 -568.56454 -568.39340 -568.37714 0.113E-01 20.45
25 0.01603 363.2 -568.56393 -568.39316 -568.37713 0.122E-01 20.45
26 0.01582 362.7 -568.56351 -568.39295 -568.37713 0.131E-01 20.45
27 0.01565 362.6 -568.56327 -568.39278 -568.37713 0.140E-01 20.45
28 0.01553 362.7 -568.56321 -568.39266 -568.37713 0.150E-01 20.46
29 0.01548 363.0 -568.56333 -568.39261 -568.37713 0.161E-01 20.45
30 0.01548 363.6 -568.56360 -568.39261 -568.37714 0.171E-01 20.46
31 0.01552 364.4 -568.56402 -568.39266 -568.37713 0.182E-01 20.45
32 0.01561 365.4 -568.56456 -568.39274 -568.37714 0.193E-01 20.46
33 0.01573 366.5 -568.56521 -568.39287 -568.37714 0.204E-01 20.45
34 0.01588 367.8 -568.56598 -568.39302 -568.37714 0.216E-01 20.46
35 0.01605 369.3 -568.56683 -568.39318 -568.37714 0.228E-01 20.46
36 0.01623 370.9 -568.56778 -568.39336 -568.37714 0.240E-01 20.46
37 0.01641 372.7 -568.56879 -568.39355 -568.37714 0.252E-01 20.46
38 0.01660 374.6 -568.56987 -568.39374 -568.37714 0.265E-01 20.45
39 0.01679 376.5 -568.57098 -568.39393 -568.37714 0.278E-01 20.45
40 0.01697 378.5 -568.57212 -568.39412 -568.37714 0.291E-01 20.45
41 0.01715 380.6 -568.57325 -568.39429 -568.37714 0.304E-01 20.46
42 0.01732 382.6 -568.57436 -568.39447 -568.37715 0.318E-01 20.45
43 0.01747 384.5 -568.57543 -568.39462 -568.37715 0.332E-01 20.46
44 0.01761 386.3 -568.57642 -568.39475 -568.37715 0.346E-01 20.45
45 0.01773 388.0 -568.57734 -568.39488 -568.37715 0.361E-01 20.44
46 0.01784 389.5 -568.57816 -568.39499 -568.37715 0.376E-01 20.46
47 0.01794 390.8 -568.57887 -568.39508 -568.37715 0.391E-01 20.46
48 0.01802 391.9 -568.57947 -568.39517 -568.37715 0.407E-01 20.46
49 0.01811 392.7 -568.57994 -568.39526 -568.37715 0.423E-01 20.45
50 0.01818 393.3 -568.58028 -568.39533 -568.37715 0.439E-01 20.46
51 0.01825 393.6 -568.58049 -568.39540 -568.37715 0.455E-01 20.46
52 0.01830 393.6 -568.58055 -568.39545 -568.37715 0.472E-01 20.46
53 0.01834 393.3 -568.58046 -568.39550 -568.37715 0.489E-01 20.46
54 0.01837 392.8 -568.58022 -568.39552 -568.37715 0.506E-01 20.46
55 0.01837 391.9 -568.57982 -568.39552 -568.37715 0.524E-01 20.46
56 0.01835 390.8 -568.57926 -568.39550 -568.37715 0.542E-01 20.45
57 0.01831 389.4 -568.57856 -568.39547 -568.37715 0.560E-01 20.45
58 0.01826 387.7 -568.57771 -568.39541 -568.37715 0.578E-01 20.45
59 0.01820 385.7 -568.57674 -568.39535 -568.37715 0.597E-01 20.45
60 0.01812 383.6 -568.57565 -568.39527 -568.37715 0.616E-01 20.46
61 0.01801 381.2 -568.57444 -568.39516 -568.37715 0.635E-01 20.45
62 0.01789 378.7 -568.57313 -568.39504 -568.37715 0.654E-01 20.46
63 0.01776 376.1 -568.57174 -568.39490 -568.37714 0.674E-01 20.45
64 0.01762 373.3 -568.57030 -568.39476 -568.37714 0.694E-01 20.45
65 0.01748 370.4 -568.56882 -568.39463 -568.37714 0.714E-01 20.46
66 0.01735 367.6 -568.56733 -568.39449 -568.37714 0.734E-01 20.46
67 0.01722 364.6 -568.56583 -568.39436 -568.37714 0.754E-01 20.46
68 0.01709 361.8 -568.56435 -568.39423 -568.37714 0.775E-01 20.45
69 0.01696 358.9 -568.56289 -568.39410 -568.37714 0.796E-01 20.45
70 0.01683 356.2 -568.56147 -568.39397 -568.37714 0.817E-01 20.45
71 0.01671 353.6 -568.56012 -568.39384 -568.37714 0.838E-01 20.46
72 0.01660 351.2 -568.55886 -568.39373 -568.37714 0.859E-01 20.46
73 0.01651 400.0 -568.55770 -568.36960 -568.35309 0.880E-01 20.45
74 0.01650 397.6 -568.55657 -568.36960 -568.35309 0.903E-01 20.45
75 0.01664 395.1 -568.55554 -568.36974 -568.35309 0.926E-01 20.45
76 0.01690 392.6 -568.55463 -568.36999 -568.35309 0.949E-01 20.45
77 0.01723 390.3 -568.55385 -568.37032 -568.35309 0.972E-01 20.46
78 0.01757 388.2 -568.55321 -568.37066 -568.35309 0.995E-01 20.45
79 0.01788 386.5 -568.55271 -568.37097 -568.35309 0.102E+00 20.45
80 0.01812 385.2 -568.55235 -568.37121 -568.35309 0.104E+00 20.45
81 0.01828 384.4 -568.55213 -568.37137 -568.35309 0.107E+00 20.46
82 0.01837 384.1 -568.55207 -568.37146 -568.35309 0.109E+00 20.46
83 0.01839 384.2 -568.55216 -568.37148 -568.35309 0.111E+00 20.45
84 0.01836 384.8 -568.55240 -568.37145 -568.35309 0.114E+00 20.45
85 0.01829 385.8 -568.55278 -568.37138 -568.35309 0.116E+00 20.45
86 0.01821 387.0 -568.55328 -568.37130 -568.35309 0.118E+00 20.45
87 0.01814 388.5 -568.55390 -568.37123 -568.35309 0.121E+00 20.45
88 0.01809 390.1 -568.55463 -568.37118 -568.35309 0.123E+00 20.46
89 0.01809 391.9 -568.55547 -568.37118 -568.35309 0.126E+00 20.45
90 0.01812 393.8 -568.55640 -568.37121 -568.35309 0.128E+00 20.45
91 0.01818 395.8 -568.55741 -568.37127 -568.35309 0.130E+00 20.46
92 0.01826 397.9 -568.55846 -568.37136 -568.35310 0.133E+00 20.46
93 0.01836 400.0 -568.55954 -568.37145 -568.35310 0.135E+00 20.45
94 0.01846 402.1 -568.56064 -568.37156 -568.35310 0.138E+00 20.45
95 0.01859 404.2 -568.56175 -568.37168 -568.35310 0.140E+00 20.46
96 0.01872 406.2 -568.56285 -568.37182 -568.35310 0.143E+00 20.46
97 0.01885 408.2 -568.56392 -568.37195 -568.35310 0.145E+00 20.45
98 0.01897 410.2 -568.56495 -568.37207 -568.35310 0.148E+00 20.45
99 0.01907 412.0 -568.56590 -568.37218 -568.35310 0.150E+00 20.45
100 0.01917 413.6 -568.56677 -568.37227 -568.35310 0.153E+00 20.46
101 0.01924 415.1 -568.56755 -568.37235 -568.35310 0.155E+00 20.45
102 0.01931 416.4 -568.56823 -568.37241 -568.35310 0.158E+00 20.46
103 0.01936 417.5 -568.56879 -568.37247 -568.35310 0.161E+00 20.45
104 0.01940 418.3 -568.56923 -568.37251 -568.35311 0.163E+00 20.46
105 0.01943 418.9 -568.56954 -568.37254 -568.35311 0.166E+00 20.45
106 0.01944 419.3 -568.56970 -568.37254 -568.35311 0.168E+00 20.46
107 0.01943 419.3 -568.56971 -568.37253 -568.35311 0.171E+00 20.46
108 0.01940 419.1 -568.56958 -568.37251 -568.35311 0.174E+00 20.44
109 0.01937 418.6 -568.56931 -568.37247 -568.35311 0.176E+00 20.46
110 0.01932 417.8 -568.56890 -568.37243 -568.35311 0.179E+00 20.46
111 0.01926 416.8 -568.56835 -568.37237 -568.35311 0.182E+00 20.45
112 0.01918 415.5 -568.56766 -568.37229 -568.35310 0.184E+00 20.46
113 0.01909 413.9 -568.56683 -568.37220 -568.35310 0.187E+00 20.45
114 0.01899 412.1 -568.56588 -568.37209 -568.35310 0.190E+00 20.46
115 0.01888 410.1 -568.56481 -568.37198 -568.35310 0.193E+00 20.46
116 0.01875 407.8 -568.56364 -568.37185 -568.35310 0.195E+00 20.45
117 0.01862 405.4 -568.56237 -568.37172 -568.35310 0.198E+00 20.47
118 0.01848 402.9 -568.56102 -568.37158 -568.35310 0.201E+00 20.45
119 0.01834 400.2 -568.55961 -568.37144 -568.35310 0.204E+00 20.45
120 0.01819 397.3 -568.55814 -568.37129 -568.35310 0.206E+00 20.46
121 0.01804 394.4 -568.55662 -568.37114 -568.35310 0.209E+00 20.46
122 0.01787 391.5 -568.55505 -568.37097 -568.35310 0.212E+00 20.46
123 0.01771 388.4 -568.55346 -568.37080 -568.35310 0.215E+00 20.45
124 0.01755 385.4 -568.55187 -568.37064 -568.35309 0.218E+00 20.46
125 0.01740 382.4 -568.55030 -568.37050 -568.35309 0.220E+00 20.45
126 0.01729 379.4 -568.54878 -568.37038 -568.35309 0.223E+00 20.45
127 0.01720 376.4 -568.54730 -568.37029 -568.35309 0.226E+00 20.46
128 0.01711 373.6 -568.54587 -568.37020 -568.35309 0.229E+00 20.46
129 0.01702 370.8 -568.54449 -568.37011 -568.35309 0.232E+00 20.46
130 0.01693 368.2 -568.54317 -568.37002 -568.35309 0.234E+00 20.46
131 0.01684 365.8 -568.54192 -568.36993 -568.35309 0.237E+00 20.46
132 0.01676 363.5 -568.54077 -568.36984 -568.35309 0.240E+00 20.46
133 0.01670 361.4 -568.53972 -568.36979 -568.35309 0.243E+00 20.45
134 0.01666 359.5 -568.53879 -568.36975 -568.35309 0.245E+00 20.45
135 0.01664 357.8 -568.53796 -568.36972 -568.35309 0.248E+00 20.47
136 0.01661 356.3 -568.53723 -568.36970 -568.35309 0.251E+00 20.46
137 0.01658 355.0 -568.53659 -568.36967 -568.35309 0.254E+00 20.45
138 0.01655 353.9 -568.53604 -568.36964 -568.35309 0.257E+00 20.46
139 0.01653 352.9 -568.53558 -568.36962 -568.35309 0.259E+00 20.47
140 0.01652 352.2 -568.53522 -568.36961 -568.35309 0.262E+00 20.45
141 0.01653 351.6 -568.53494 -568.36962 -568.35309 0.265E+00 20.45
142 0.01654 351.1 -568.53474 -568.36963 -568.35309 0.268E+00 20.45
143 0.01656 350.8 -568.53460 -568.36965 -568.35309 0.270E+00 20.46
144 0.01656 350.5 -568.53449 -568.36966 -568.35309 0.273E+00 20.45
145 0.01657 350.4 -568.53443 -568.36966 -568.35309 0.276E+00 20.45
146 0.01658 350.3 -568.53440 -568.36968 -568.35309 0.278E+00 20.45
147 0.01661 350.3 -568.53441 -568.36971 -568.35309 0.281E+00 20.46
148 0.01665 350.2 -568.53445 -568.36975 -568.35309 0.284E+00 20.45
149 0.01669 350.2 -568.53449 -568.36979 -568.35310 0.287E+00 20.46
150 0.01673 350.2 -568.53451 -568.36982 -568.35310 0.289E+00 20.45
151 0.01675 350.2 -568.53451 -568.36985 -568.35310 0.292E+00 20.46
152 0.01677 350.1 -568.53448 -568.36987 -568.35310 0.295E+00 20.45
153 0.01680 400.0 -568.53443 -568.34633 -568.32954 0.297E+00 20.44
154 0.01689 399.5 -568.53431 -568.34643 -568.32954 0.300E+00 20.46
155 0.01712 398.7 -568.53413 -568.34666 -568.32954 0.303E+00 20.45
156 0.01745 397.4 -568.53386 -568.34698 -568.32954 0.306E+00 20.46
157 0.01782 395.9 -568.53351 -568.34735 -568.32954 0.309E+00 20.44
158 0.01818 394.2 -568.53307 -568.34771 -568.32954 0.312E+00 20.46
159 0.01848 392.4 -568.53254 -568.34802 -568.32954 0.315E+00 20.45
160 0.01870 390.6 -568.53193 -568.34824 -568.32953 0.317E+00 20.45
161 0.01883 388.9 -568.53124 -568.34836 -568.32953 0.320E+00 20.46
162 0.01886 387.2 -568.53049 -568.34840 -568.32953 0.323E+00 20.45
163 0.01881 385.6 -568.52967 -568.34834 -568.32953 0.326E+00 20.45
164 0.01868 384.0 -568.52878 -568.34822 -568.32953 0.329E+00 20.46
165 0.01851 382.3 -568.52783 -568.34804 -568.32953 0.332E+00 20.45
166 0.01831 380.6 -568.52682 -568.34784 -568.32953 0.334E+00 20.46
167 0.01810 378.8 -568.52576 -568.34763 -568.32953 0.337E+00 20.45
168 0.01790 376.9 -568.52467 -568.34743 -568.32953 0.340E+00 20.46
169 0.01773 374.9 -568.52357 -568.34726 -568.32953 0.343E+00 20.45
170 0.01760 372.9 -568.52246 -568.34713 -568.32953 0.346E+00 20.45
171 0.01749 370.7 -568.52135 -568.34702 -568.32953 0.349E+00 20.45
172 0.01739 368.6 -568.52023 -568.34692 -568.32953 0.351E+00 20.45
173 0.01731 366.4 -568.51912 -568.34684 -568.32953 0.354E+00 20.44
174 0.01723 364.2 -568.51803 -568.34676 -568.32953 0.357E+00 20.45
175 0.01716 362.1 -568.51695 -568.34669 -568.32953 0.360E+00 20.46
176 0.01709 360.0 -568.51591 -568.34662 -568.32953 0.362E+00 20.46
177 0.01703 358.0 -568.51490 -568.34656 -568.32953 0.365E+00 20.46
178 0.01698 356.1 -568.51395 -568.34651 -568.32952 0.368E+00 20.45
179 0.01694 354.2 -568.51304 -568.34647 -568.32952 0.371E+00 20.45
180 0.01691 352.5 -568.51220 -568.34643 -568.32953 0.373E+00 20.46
181 0.01688 350.9 -568.51140 -568.34640 -568.32952 0.376E+00 20.45
182 0.01685 400.0 -568.51067 -568.32257 -568.30572 0.379E+00 20.45
183 0.01689 398.3 -568.50994 -568.32262 -568.30572 0.381E+00 20.46
184 0.01708 396.5 -568.50925 -568.32281 -568.30572 0.384E+00 20.45
185 0.01739 394.5 -568.50863 -568.32311 -568.30572 0.387E+00 20.45
186 0.01776 392.6 -568.50808 -568.32348 -568.30572 0.390E+00 20.45
187 0.01815 390.7 -568.50760 -568.32387 -568.30572 0.392E+00 20.46
188 0.01849 389.1 -568.50720 -568.32421 -568.30572 0.395E+00 20.46
189 0.01874 387.9 -568.50688 -568.32446 -568.30572 0.398E+00 20.45
190 0.01890 387.1 -568.50664 -568.32462 -568.30572 0.401E+00 20.46
191 0.01895 386.6 -568.50649 -568.32467 -568.30572 0.403E+00 20.45
192 0.01891 386.6 -568.50643 -568.32463 -568.30572 0.406E+00 20.45
193 0.01882 386.9 -568.50648 -568.32454 -568.30572 0.408E+00 20.46
194 0.01869 387.5 -568.50663 -568.32441 -568.30572 0.411E+00 20.45
195 0.01856 388.4 -568.50690 -568.32428 -568.30572 0.413E+00 20.45
196 0.01844 389.4 -568.50727 -568.32416 -568.30572 0.416E+00 20.45
197 0.01836 390.6 -568.50774 -568.32408 -568.30572 0.418E+00 20.45
198 0.01832 391.9 -568.50831 -568.32404 -568.30572 0.421E+00 20.46
199 0.01832 393.3 -568.50897 -568.32404 -568.30572 0.423E+00 20.44
200 0.01835 394.8 -568.50971 -568.32407 -568.30572 0.426E+00 20.46
RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
****************************************************************
* AVERAGED QUANTITES *
****************************************************************
MEAN VALUE +/- RMS DEVIATION
<x> [<x^2>-<x>^2]**(1/2)
ELECTRON KINETIC ENERGY 0.176706E-01 0.292344E-02
IONIC TEMPERATURE 381.77 18.49
DENSITY FUNCTIONAL ENERGY -568.551728 0.232503E-01
CLASSICAL ENERGY -568.372206 0.230642E-01
CONSERVED ENERGY -568.354536 0.235187E-01
NOSE ENERGY ELECTRONS 0.000000 0.000000
NOSE ENERGY IONS 0.000000 0.000000
CONSTRAINTS ENERGY 0.000000 0.000000
ION DISPLACEMENT 0.173432 0.134649
CPU TIME 20.4541
****************************************************************
* *
* FINAL RESULTS *
* *
****************************************************************
****************************************************************
* ATOMIC COORDINATES *
****************************************************************
1 O 1.169026 -7.836681 4.233809
2 O -1.341893 -8.988665 8.194702
3 O 4.814700 -3.019965 -0.123433
4 O 6.340395 -8.516441 4.973541
5 O -8.872820 8.915101 -3.991292
6 O -4.518948 0.475582 7.386469
7 O -1.036226 -8.727789 -4.219450
8 O 4.360522 -6.699650 -8.062414
9 O -6.775130 -8.096517 4.713364
10 O -7.120400 0.751834 -4.551058
11 O 5.005723 4.564968 4.799353
12 O 7.620978 4.736092 -5.762555
13 O -2.501066 -1.661103 -0.470529
14 O 6.505050 -8.137327 -0.506409
15 O 1.130539 -1.147316 -3.603010
16 O 8.504970 6.988460 8.124118
17 O 2.917761 7.108753 -2.362183
18 O 1.267748 2.607719 8.154231
19 O -5.170742 5.934624 -9.159495
20 O -7.775570 6.370555 2.058002
21 O 0.703016 5.819334 2.363902
22 O 7.762251 0.305921 8.084833
23 O -1.235973 -4.775170 -7.372467
24 O -8.803309 -2.039778 -0.322256
25 O -2.994683 3.390597 0.928493
26 O -6.193471 -3.174634 -8.390272
27 O 1.434838 -2.637571 3.207463
28 O -3.424758 5.348434 -4.012323
29 O 2.169490 3.239847 -5.944435
30 O 9.312038 1.463078 3.444488
31 O -9.192388 -7.562791 -8.568859
32 O -5.627097 -6.162488 0.116175
33 O 3.680638 -2.364928 7.938141
34 H 0.407037 -8.549265 5.811953
35 H 0.733159 -5.957438 4.222432
36 H -0.787308 -7.987566 9.688374
37 H -2.269157 -10.494059 8.819335
38 H 5.191733 -4.701363 -0.828769
39 H 6.294197 -1.879754 0.127682
40 H 4.579633 -8.010693 4.681762
41 H 5.936971 -9.873158 6.221676
42 H -10.208417 7.771158 -4.682858
43 H -9.654272 10.074938 -2.714567
44 H -5.018276 -0.159466 5.677442
45 H -5.140012 -0.832399 8.583063
46 H 0.559585 -9.162026 -3.328603
47 H -2.319189 -10.110216 -4.139574
48 H 6.153957 -7.020865 -8.551668
49 H 3.581759 -8.390240 -7.663306
50 H -8.450764 -7.545733 5.389332
51 H -5.388388 -7.982204 5.983443
52 H -6.378198 -0.533933 -5.733006
53 H -6.427329 2.455040 -4.883693
54 H 5.604144 3.220596 3.649002
55 H 6.425584 5.054060 5.987765
56 H 8.736825 3.211070 -5.560471
57 H 5.819899 4.248502 -5.901237
58 H -3.859782 -2.851180 -0.096878
59 H -2.861589 0.084699 -0.172102
60 H 7.209124 -8.770402 1.015750
61 H 5.125826 -9.253841 -1.019827
62 H 2.663530 -1.610425 -2.647277
63 H -0.340520 -1.547614 -2.690365
64 H 9.851007 6.002772 7.236107
65 H 8.318596 6.393047 9.958691
66 H 2.162680 6.747815 -0.611373
67 H 2.919338 5.614699 -3.490529
68 H 2.476562 3.354557 6.955294
69 H 0.020772 1.715351 7.048484
70 H -4.801098 4.339255 -9.997663
71 H -5.243490 5.703585 -7.276110
72 H -8.560669 7.844267 2.894387
73 H -8.175109 6.556971 0.198074
74 H 2.255872 5.376912 3.314361
75 H -0.079994 7.391785 3.014434
76 H 8.763800 0.381902 6.499218
77 H 8.754842 -0.669589 9.396871
78 H -0.973835 -6.042100 -5.939757
79 H -0.508898 -3.080189 -7.058744
80 H -7.908380 -0.991841 -1.530985
81 H -8.217404 -3.695337 -0.509928
82 H -3.919616 3.238772 2.508634
83 H -1.184095 3.957739 1.240790
84 H -7.480239 -4.573038 -8.635453
85 H -4.613124 -3.776289 -7.709473
86 H 2.880121 -3.247225 2.039736
87 H 0.082545 -1.885771 2.225173
88 H -1.560460 5.234162 -4.436497
89 H -3.751659 5.159683 -2.131616
90 H 1.557785 1.520527 -5.240389
91 H 1.966785 3.134396 -7.790248
92 H 9.950507 3.150261 2.819132
93 H 10.011635 0.154690 2.269472
94 H -9.128060 -8.180911 -6.917039
95 H -9.167422 -8.855276 -9.935057
96 H -6.044484 -7.168442 1.725764
97 H -4.621384 -7.200233 -1.119469
98 H 4.031095 -4.179178 8.604663
99 H 5.360901 -1.006893 7.997920
100 H 2.972387 -2.318486 6.204668
****************************************************************
****************************************************************
ELECTRONIC GRADIENT:
MAX. COMPONENT = 1.05708E-03 NORM = 1.62706E-04
TOTAL INTEGRATED ELECTRONIC DENSITY
IN G-SPACE = 264.000000
IN R-SPACE = 264.000000
VANDERBILT AUGMENTATION CHARGES (MEAN VALUE PER ATOM)
ATOM TYPE NR. OF ATOMS CHARGE
O 33 0.833
H 67 0.028
(K+E1+L+N+X) TOTAL ENERGY = -568.50970942 A.U.
(K) KINETIC ENERGY = 259.92356667 A.U.
(E1=A-S+R) ELECTROSTATIC ENERGY = -378.07159275 A.U.
(S) ESELF = 417.40693732 A.U.
(R) ESR = 25.56417016 A.U.
(L) LOCAL PSEUDOPOTENTIAL ENERGY = -461.28842895 A.U.
(N) N-L PSEUDOPOTENTIAL ENERGY = 149.59279523 A.U.
(X) EXCHANGE-CORRELATION ENERGY = -138.66604962 A.U.
GRADIENT CORRECTION ENERGY = -7.32429508 A.U.
****************************************************************
================================================================
BIG MEMORY ALLOCATIONS
EIGRB 11245200 CM 1847744
C2 1847744 C0 1847744
SC0 1847736 EIGR 1399800
SCR 1247557 YLMB 506034
YF 453962 PSI 453962
----------------------------------------------------------------
[PEAK NUMBER 99] PEAK MEMORY 25223897 = 201.8 MBytes
================================================================
****************************************************************
* *
* TIMING *
* *
****************************************************************
SUBROUTINE CALLS CPU TIME ELAPSED TIME
NEWD 201 763.70 763.67
NLFORCE 201 602.04 601.90
RNLSM2 201 434.27 434.30
S_INVFFT 26532 412.23 411.51
FFT-G/S 79596 310.97 311.65
RNLSM1 402 290.21 290.26
S_FWFFT 13266 210.79 211.20
ROTATE 1207 183.61 183.96
RHOV 201 157.36 157.26
VPSI 201 155.51 155.03
RHOOFR 201 144.65 145.19
OVLAP 604 89.68 93.96
EICALC 201 64.40 64.39
FWFFT 1206 34.24 34.08
RNLFL 201 32.03 31.99
HNLMAT 201 29.46 29.39
PHFAC 201 28.73 28.70
INVFFT 1005 27.33 27.53
VOFRHOA 201 25.11 25.04
GCENER 201 20.12 20.08
POSUPA 200 18.36 18.32
NOFORCE 201 17.58 17.64
VELUPA 400 8.00 8.04
----------------------------------------------------------------
TOTAL TIME 4060.37 4065.10
****************************************************************
CPU TIME : 1 HOURS 8 MINUTES 39.15 SECONDS
ELAPSED TIME : 1 HOURS 8 MINUTES 48.79 SECONDS
PROGRAM CPMD ENDED AT: Mon Apr 26 16:05:01 2004