[CPMD-list] Adapted geometry optimization went abnormally after several thousands steps..
osirixu-cpmd at yahoo.com.cn
osirixu-cpmd at yahoo.com.cn
Sat Jun 17 19:14:39 CEST 2006
Dear cpmders,
I am tring to do a geomtry optimization
restarted from a previous wavefuntion optimization.
The input file is appended below. After thousands of
steps with adapted convergence criteria, the
optimzatio went abnormally and reported many "NaN"
strings (the output file is also appended below). It
seems the LAMBDA was going bigger and bigger. Is it
because of the using of PCG MINIMIZE and LBFGS?
Well, I have tried with ODIIS, but I find it is
also too hard to reach a convergence. In addition, I
also encountered the same problem when running BOMD
after several hundreds of md-steps.
Any suggestions?
greetings,
Rex
June 18, 2006
******************************************************************************
** INPUT FILE
**
******************************************************************************
** &CPMD
**
** OPTIMIZE GEOMETRY XYZ
**
** RESTART WAVEFUNCTION COORDINATES CELL
**
** TSDC
**
** PARRINELLO-RAHMAN
**
** PCG MINIMIZE
**
** HESSIAN UNIT
**
** TIMESTEP
**
** 12
**
** SPLINE RANGE
**
** 8.0
**
** SPLINE POINTS
**
** 5000
**
** MAXSTEP
**
** 18000
**
** LBFGS NREM
**
** 20
**
** CONVERGENCE ADAPT
**
** 0.02
**
** CONVERGENCE INITIAL
**
** 1.0e-3
**
** CONVERGENCE ORBITALS
**
** 1.0e-6
**
** CONVERGENCE GEOMETRY
**
** 1.D-3
**
** &END
**
**
**
** &SYSTEM
**
** PRESSURE
**
** 4.9e+2
**
** ANGSTROM
**
** POINT GROUP
**
** 8
**
** SYMMETRY
**
** ORTHORHOMBIC
**
** CELL ABSOLUTE
**
** 4.73030 4.31381 5.19292 0 0 0
**
** REFERENCE CELL ABSOLUTE
**
** 5 5 5.5 0 0 0
**
** MESH
**
** 96 96 96
**
** CUTOFF
**
** 80
**
** DUAL
**
** 5
**
** TESR
**
** 1 1 1
**
** SCALE
**
** &END
**
**
**
** &ATOMS
**
** *Si_MT_BLYP.psp KLEINMAN-BYLANDER RAGGIO=1.0
**
** LMAX=P LOC=P
**
** 2
**
** 0.00000 0.00000 0.00000
**
** 0.50000 0.50000 0.00000
**
** *H_MT_BLYP.psp KLEINMAN-BYLANDER
**
** LMAX=S
**
** 8
**
** [...]
**
** &END
**
**
**
** &DFT
**
** FUNCTIONAL BLYP
**
** GC-CUTOFF
**
** 1.0e-6
**
** &END
**
******************************************************************************
******************************************************************************
================================================================
= GEOMETRY OPTIMIZATION
=
================================================================
NFI GEMAX CNORM ETOT
DETOT TCPU
EWALD| SUM IN REAL SPACE OVER 3*
3* 3 CELLS
LINE SEARCH : LAMBDA=1.62 PREDICTED ENERGY =
-12.24502619323
1 2.275E-02 5.876E-03 -12.151611
-1.215E+01 0.87
LINE SEARCH : LAMBDA=1.73 PREDICTED ENERGY =
-12.25003397698
2 1.136E-02 7.338E-04 -12.244682
-9.307E-02 0.86
LINE SEARCH : LAMBDA=1.77 PREDICTED ENERGY =
-12.25113315950
3 3.802E-03 4.344E-04 -12.250033
-5.351E-03 0.86
LINE SEARCH : LAMBDA=1.02 PREDICTED ENERGY =
-12.25136039860
4 2.058E-03 1.515E-04 -12.251133
-1.100E-03 0.80
*** STRESS| SIZE OF THE PROGRAM IS 27680/ 113416
kBYTES ***
LINE SEARCH : LAMBDA=1.12 PREDICTED ENERGY =
-12.25141437963
5 9.954E-04 7.786E-05 -12.251360
-2.271E-04 0.83
RESTART INFORMATION WRITTEN ON FILE
./RESTART.1
ATOM COORDINATES GRADIENTS
(-FORCES)
1 Si -0.6106 -0.5896 -0.1857 -1.463E-02 -2.281E-02
-2.813E-02
2 Si 4.7555 4.1580 -0.1769 -6.461E-04 9.850E-03
-2.393E-02
3 H 1.1303 4.6093 0.3382 -2.099E-03 -1.171E-02
8.334E-03
4 H 2.9145 0.9405 -0.3594 -2.099E-02 6.703E-03
-4.982E-03
5 H 8.1255 3.2132 -0.3658 2.140E-02 1.580E-02
-4.104E-03
6 H 4.4750 7.7696 -0.0293 7.698E-03 5.351E-03
5.975E-03
7 H -0.3597 0.2220 2.8939 2.632E-03 1.198E-02
4.565E-02
8 H 4.2531 4.2261 6.6271 -9.061E-04 3.276E-03
-2.235E-02
9 H 4.6890 3.3140 2.9034 1.623E-03 -1.443E-02
4.579E-02
10 H 0.1451 7.2997 6.6466 6.665E-03 -3.729E-03
-2.247E-02
FILE GEO_OPT.xyz EXISTS, NEW DATA WILL BE APPENDED
TOTAL STRESS TENSOR (kBar):
-7.22318235E+01 4.91341758E+01
8.60523059E-01
4.91341758E+01 3.99272905E+01
6.46971997E+00
8.60523059E-01 6.46971997E+00
-8.94464435E+01
CELL PARAMETER (VOLUME= 675.4196):
8.73824639 -0.00103400
-0.00004825
-0.00094131 7.98118819
-0.00175309
-0.00005322 -0.00211387
9.68460425
****************************************************************
*** TOTAL STEP NR. 5 GEOMETRY STEP NR.
1 ***
*** GNMAX= 4.578743E-02 ETOT=
-12.251360 ***
*** GNORM= 1.768338E-02 DETOT=
0.000E+00 ***
*** CNSTR= 0.000000E+00 TCPU=
4.22 ***
*** DSTRE= 1.939684E+02 [DSMAX=
1.477E-01] ***
****************************************************************
ENTERING LIMITED MEMORY BFGS OPTIMIZER
L-BFGS INPUT OPTIONS:
NREM: 20
NTRUST: 0
NRESTT: 0
NTRSTR: 0
L-BFGS COMPILED-IN OPTIONS:
STEP_INI_L: 0.50000000
STEP_MIN_L: 0.00000000
STEP_MAX_L: 0.50000000
STEP_BMB_L: 0.00000000
JUMP=0, INITIALIZING L-BFGS
JUMP=2, FORMING L-BFGS STEP
JUMP=3, PERFORMING L-BFGS STEP
TRUST RADIUS STEP: 0.5000000
PREDICTED STEP SIZE: 0.0968559
PERFORMED STEP SIZE: 0.0968559
WAVEFUNCTION GRADIENT TOLERANCE: 9.1575E-04
THE CRYSTAL SYSTEM IS TRIGONAL WITH 1 OPERATIONS
THE SPACE GROUP OF THE CRYSTAL IS SYMMORPHIC
NUMBER OF PRIMITIVE CELL:
1
SYMMETRY UNIQUE (INEQUIVALENT) ATOMS:
10
REQUIRED PRECISION FOR SYMMETRY:
1.00E-06
LINE SEARCH : LAMBDA=1.47 PREDICTED ENERGY =
-12.26171358583
1 8.534E-03 1.343E-03 -12.255154
-3.793E-03 1.04
LINE SEARCH : LAMBDA=1.27 PREDICTED ENERGY =
-12.26237502844
2 3.317E-03 3.589E-04 -12.261716
-6.562E-03 1.03
[......]
RESTART INFORMATION WRITTEN ON FILE
./RESTART.1
ATOM COORDINATES GRADIENTS
(-FORCES)
1 Si -0.5011 -0.3939 -0.0434 -1.277E-01 -9.572E-03
1.218E-01
2 Si 4.6542 4.1666 -0.0416 2.318E-01 2.660E-03
1.421E-01
3 H 1.1227 4.6941 0.2701 -2.564E-01 -1.757E-01
-1.106E-01
4 H 3.0018 0.8809 -0.3036 1.335E-01 -7.442E-02
2.703E-02
5 H 7.7907 3.0902 -0.3057 -9.694E-03 3.054E-02
3.789E-02
6 H 4.3848 7.7253 -0.0736 -7.394E-02 -4.280E-02
-6.267E-02
7 H -0.3364 0.1453 2.6448 -9.786E-03 -3.215E-02
-7.357E-02
8 H 4.1791 4.1925 6.7143 7.841E-02 4.943E-03
7.646E-02
9 H 4.5592 3.4328 2.6603 2.101E-02 1.043E-02
-6.184E-02
10 H 0.1337 7.3804 6.7395 1.251E-02 2.861E-01
-9.664E-02
TOTAL STRESS TENSOR (kBar):
-9.34653267E+00 4.41335215E+01
9.24911258E+01
4.41335215E+01 1.15147821E+03
-2.13192801E+02
9.24911258E+01 -2.13192801E+02
5.58863414E+02
CELL PARAMETER (VOLUME= 503.8368):
5.41955481 0.04966555
0.36497091
0.06363045 13.02377151
-1.62754211
0.67771230 -3.25159530
7.59238096
****************************************************************
*** TOTAL STEP NR. 3477 GEOMETRY STEP NR.
289 ***
*** GNMAX= 2.860542E-01 ETOT=
-11.728529 ***
*** GNORM= 1.104597E-01 DETOT=
7.114E-03 ***
*** CNSTR= 0.000000E+00 TCPU=
21.25 ***
*** DSTRE= 2.329674E+02 [DSMAX=
1.619E-01] ***
****************************************************************
JUMP=4, TESTING L-BFGS STEP
ENERGY INCREASED FROM -12.281585 TO
-11.728529
TRYING SMALLER STEP
JUMP=3, PERFORMING L-BFGS STEP
TRUST RADIUS STEP: 0.0000000
PREDICTED STEP SIZE: 0.0000000
PERFORMED STEP SIZE: 0.0000000
WAVEFUNCTION GRADIENT TOLERANCE: 3.6037E-04
THE CRYSTAL SYSTEM IS TRIGONAL WITH 1 OPERATIONS
THE SPACE GROUP OF THE CRYSTAL IS SYMMORPHIC
NUMBER OF PRIMITIVE CELL:
1
SYMMETRY UNIQUE (INEQUIVALENT) ATOMS:
10
REQUIRED PRECISION FOR SYMMETRY:
1.00E-06
[......]
RESTART INFORMATION WRITTEN ON FILE
./RESTART.1
ATOM COORDINATES GRADIENTS
(-FORCES)
1 Si -0.5353 -0.3883 -0.0643 3.669E-01 1.263E+00
3.040E-01
2 Si 4.9568 4.1164 0.1527 -6.268E+00 2.374E-01
-2.144E+00
3 H 1.1841 4.6973 0.3219 6.742E+00 -4.824E+00
3.640E+00
4 H 3.1988 0.8411 -0.1809 -3.453E-01 -1.110E+00
-2.019E-01
5 H 8.3111 2.9900 0.0146 -4.881E-01 4.451E+00
-1.471E+00
6 H 4.6490 7.6939 0.1138 1.752E-03 -6.040E-02
3.448E-02
7 H -0.2878 0.1494 2.6371 -4.026E-03 2.208E-02
-7.128E-02
8 H 4.6346 4.1458 6.9040 4.635E-04 -4.099E-02
2.274E-02
9 H 4.9335 3.3795 2.8558 -7.121E-03 9.778E-03
-1.005E-01
10 H 0.2900 7.4059 6.7681 1.481E-03 5.084E-02
-1.373E-02
TOTAL STRESS TENSOR (kBar):
9.03244153E+02 -7.80888112E+02
8.43713205E+02
-7.80888112E+02 2.98468889E+03
-8.23769950E+02
8.43713205E+02 -8.23769950E+02
6.71458316E+02
CELL PARAMETER (VOLUME= 794.8757):
3.25784763 -0.23211057
-0.44033013
-2.01678035 18.59260017
-2.39227336
1.91265419 -2.98348670
13.37781435
****************************************************************
*** TOTAL STEP NR. 5159 GEOMETRY STEP NR.
345 ***
*** GNMAX= 6.742377E+00 ETOT=
-6.548106 ***
*** GNORM= 2.246323E+00 DETOT=
1.614E+00 ***
*** CNSTR= 0.000000E+00 TCPU=
28.96 ***
*** DSTRE= 7.487566E+02 [DSMAX=
6.119E-01] ***
****************************************************************
JUMP=4, TESTING L-BFGS STEP
ENERGY INCREASED FROM -12.964402 TO
-6.548106
TRYING SMALLER STEP
JUMP=3, PERFORMING L-BFGS STEP
TRUST RADIUS STEP: 0.0000000
PREDICTED STEP SIZE: 0.0000000
PERFORMED STEP SIZE: 0.0000000
WAVEFUNCTION GRADIENT TOLERANCE: 3.6037E-04
THE CRYSTAL SYSTEM IS TRIGONAL WITH 1 OPERATIONS
THE SPACE GROUP OF THE CRYSTAL IS SYMMORPHIC
NUMBER OF PRIMITIVE CELL:
1
SYMMETRY UNIQUE (INEQUIVALENT) ATOMS:
10
REQUIRED PRECISION FOR SYMMETRY:
1.00E-06
[......]
RESTART INFORMATION WRITTEN ON FILE
./RESTART.1
ATOM COORDINATES GRADIENTS
(-FORCES)
1 Si -0.5015 -0.3947 -0.0504 -2.388E-01 5.808E-01
-1.071E-01
2 Si 4.6444 4.1725 0.0307 1.343E+00 -3.125E-02
8.768E-01
3 H 1.1520 4.6775 0.2896 -1.928E+00 -5.581E-01
-1.108E+00
4 H 2.9747 0.8939 -0.2560 2.594E-01 -3.734E-01
1.505E-01
5 H 7.7433 3.1188 -0.1876 5.362E-01 3.545E-01
3.365E-01
6 H 4.3959 7.7132 0.0011 5.604E-03 6.419E-03
4.797E-03
7 H -0.2324 0.1348 2.6041 -5.381E-03 -2.469E-03
-5.227E-02
8 H 4.4303 4.1754 6.6874 -5.379E-03 -5.363E-02
4.099E-05
9 H 4.6489 3.4334 2.6931 2.816E-02 2.327E-02
-1.080E-01
10 H 0.4315 7.3266 6.6608 4.771E-03 5.401E-02
6.591E-03
TOTAL STRESS TENSOR (kBar):
4.77129169E+02 2.10802003E+02
4.16767686E+02
2.10802003E+02 4.86841315E+02
7.49979828E+01
4.16767686E+02 7.49979828E+01
3.87693357E+02
CELL PARAMETER (VOLUME= 1027.5242):
4.56943582 -0.22713306
0.37224292
-0.40865328 18.67579156
-1.60613982
9.13627043 -2.30696921
12.95426209
****************************************************************
*** TOTAL STEP NR. 7178 GEOMETRY STEP NR.
405 ***
*** GNMAX= 1.927975E+00 ETOT=
-10.869482 ***
*** GNORM= 5.481088E-01 DETOT=
1.610E-01 ***
*** CNSTR= 0.000000E+00 TCPU=
30.44 ***
*** DSTRE= 2.945037E+02 [DSMAX=
3.941E-01] ***
****************************************************************
JUMP=4, TESTING L-BFGS STEP
ENERGY INCREASED FROM -12.964402 TO
-10.869482
TRYING SMALLER STEP
JUMP=3, PERFORMING L-BFGS STEP
TRUST RADIUS STEP: 0.0000000
PREDICTED STEP SIZE: 0.0000000
PERFORMED STEP SIZE: 0.0000000
WAVEFUNCTION GRADIENT TOLERANCE: 3.6037E-04
THE CRYSTAL SYSTEM IS TRIGONAL WITH 1 OPERATIONS
THE SPACE GROUP OF THE CRYSTAL IS SYMMORPHIC
NUMBER OF PRIMITIVE CELL:
1
SYMMETRY UNIQUE (INEQUIVALENT) ATOMS:
10
REQUIRED PRECISION FOR SYMMETRY:
1.00E-06
WARNING| SPLINE REGION SMALLER THAN MAXIMUM G-VALUE
LINE SEARCH : LAMBDA=.923 PREDICTED ENERGY =
-7.932321132538
1 4.395E-01 2.046E-02 -1.926405
8.943E+00 1.04
LINE SEARCH : LAMBDA=1.19 PREDICTED ENERGY =
-9.512234908013
2 1.669E-01 1.204E-02 -7.730035
-5.804E+00 1.05
LINE SEARCH : LAMBDA=1.49 PREDICTED ENERGY =
-10.12659491518
3 9.652E-02 7.104E-03 -9.431168
-1.701E+00 1.06
LINE SEARCH : LAMBDA=.944 PREDICTED ENERGY =
-10.31497901841
4 5.271E-02 4.069E-03 -10.114664
-6.835E-01 1.04
LINE SEARCH : LAMBDA=.992 PREDICTED ENERGY =
-10.41479002997
5 3.722E-02 2.307E-03 -10.325225
-2.106E-01 1.05
LINE SEARCH : LAMBDA=1.17 PREDICTED ENERGY =
-10.47661427040
6 3.118E-02 1.609E-03 -10.417259
-9.203E-02 1.04
LINE SEARCH : LAMBDA=2.10 PREDICTED ENERGY =
-10.53884296483
7 3.763E-02 1.418E-03 -10.476694
-5.943E-02 1.03
LINE SEARCH : LAMBDA=1.25 PREDICTED ENERGY =
-10.59274396249
8 4.779E-02 1.395E-03 -10.538486
-6.179E-02 1.07
LINE SEARCH : LAMBDA=1.10 PREDICTED ENERGY =
-10.63461257818
9 4.427E-02 1.271E-03 -10.596490
-5.800E-02 1.04
LINE SEARCH : LAMBDA=.997 PREDICTED ENERGY =
-10.66282682440
10 3.844E-02 1.019E-03 -10.639299
-4.281E-02 1.04
LINE SEARCH : LAMBDA=1.30 PREDICTED ENERGY =
-10.68260323613
11 2.497E-02 7.297E-04 -10.665286
-2.599E-02 1.05
LINE SEARCH : LAMBDA=1.01 PREDICTED ENERGY =
-10.69092806566
12 1.871E-02 5.511E-04 -10.683051
-1.777E-02 1.05
LINE SEARCH : LAMBDA=1.11 PREDICTED ENERGY =
-10.69479664327
13 1.129E-02 3.673E-04 -10.691399
-8.348E-03 1.05
LINE SEARCH : LAMBDA=1.26 PREDICTED ENERGY =
-10.69712906881
14 9.579E-03 2.606E-04 -10.694882
-3.483E-03 1.05
LINE SEARCH : LAMBDA=1.05 PREDICTED ENERGY =
-10.69815402601
15 7.435E-03 1.884E-04 -10.697157
-2.275E-03 1.05
LINE SEARCH : LAMBDA=1.20 PREDICTED ENERGY =
-10.69869469978
16 4.294E-03 1.291E-04 -10.698171
-1.014E-03 1.03
LINE SEARCH : LAMBDA=1.20 PREDICTED ENERGY =
-10.69901237688
17 3.289E-03 9.498E-05 -10.698697
-5.264E-04 1.03
LINE SEARCH : LAMBDA=1.14 PREDICTED ENERGY =
-10.69918013493
18 2.570E-03 7.426E-05 -10.699014
-3.168E-04 1.06
LINE SEARCH : LAMBDA=1.23 PREDICTED ENERGY =
-10.69927784521
19 1.920E-03 5.470E-05 -10.699181
-1.666E-04 1.05
LINE SEARCH : LAMBDA=1.34 PREDICTED ENERGY =
-10.69934528603
20 1.589E-03 4.207E-05 -10.699278
-9.735E-05 1.12
LINE SEARCH : LAMBDA=1.75 PREDICTED ENERGY =
-10.69941519171
21 1.440E-03 3.763E-05 -10.699345
-6.724E-05 1.10
LINE SEARCH : LAMBDA=4.03 PREDICTED ENERGY =
-10.69956189801
22 1.777E-03 4.187E-05 -10.699415
-6.980E-05 1.09
LINE SEARCH : LAMBDA=12.3 PREDICTED ENERGY =
-10.70316971158
23 3.249E-03 7.644E-05 -10.699561
-1.462E-04 1.11
LINE SEARCH : LAMBDA=18.5 PREDICTED ENERGY =
-7.335766162080
24 1.564E-02 5.644E-04 -10.700572
-1.011E-03 1.09
LINE SEARCH : LAMBDA=4.61 PREDICTED ENERGY =
3.154504584172
25 3.264E-01 1.410E-02 -6.450603
4.250E+00 1.06
LINE SEARCH : LAMBDA=13.9 PREDICTED ENERGY =
1.385519584601
26 3.748E-01 2.138E-02 2.081360
8.532E+00 1.03
LINE SEARCH : LAMBDA=20.8 PREDICTED ENERGY =
0.7986896706861
27 3.567E-01 2.041E-02 1.461764
-6.196E-01 1.04
LINE SEARCH : LAMBDA=31.2 PREDICTED ENERGY =
0.2148098374659
28 3.464E-01 1.949E-02 0.871701
-5.901E-01 1.03
LINE SEARCH : LAMBDA=46.8 PREDICTED ENERGY
=-0.3636945062957
29 3.343E-01 1.861E-02 0.287338
-5.844E-01 1.03
LINE SEARCH : LAMBDA=70.1 PREDICTED ENERGY
=-0.9372402549139
30 3.073E-01 1.776E-02 -0.291678
-5.790E-01 1.04
LINE SEARCH : LAMBDA=105. PREDICTED ENERGY =
-1.506786693365
31 2.687E-01 1.693E-02 -0.865736
-5.741E-01 1.05
LINE SEARCH : LAMBDA=158. PREDICTED ENERGY =
-2.073800104415
32 2.634E-01 1.611E-02 -1.435717
-5.700E-01 1.04
LINE SEARCH : LAMBDA=237. PREDICTED ENERGY =
-2.640023328269
33 2.511E-01 1.530E-02 -2.003014
-5.673E-01 1.05
LINE SEARCH : LAMBDA=355. PREDICTED ENERGY =
-3.206990137591
34 2.447E-01 1.448E-02 -2.569325
-5.663E-01 1.03
LINE SEARCH : LAMBDA=532. PREDICTED ENERGY =
-3.775239803383
35 2.431E-01 1.363E-02 -3.136196
-5.669E-01 1.03
LINE SEARCH : LAMBDA=798. PREDICTED ENERGY =
-4.343307634538
36 2.309E-01 1.275E-02 -3.704277
-5.681E-01 1.06
LINE SEARCH : LAMBDA=.120E+04 PREDICTED ENERGY =
-4.906648133459
37 2.199E-01 1.184E-02 -4.272335
-5.681E-01 1.04
LINE SEARCH : LAMBDA=.180E+04 PREDICTED ENERGY =
-5.457970733754
38 2.255E-01 1.094E-02 -4.836191
-5.639E-01 1.05
LINE SEARCH : LAMBDA=.269E+04 PREDICTED ENERGY =
-5.991608532122
39 2.356E-01 1.006E-02 -5.388899
-5.527E-01 1.05
LINE SEARCH : LAMBDA=.404E+04 PREDICTED ENERGY =
-6.507261337782
40 2.249E-01 9.220E-03 -5.924650
-5.358E-01 1.03
LINE SEARCH : LAMBDA=.606E+04 PREDICTED ENERGY =
-7.004973345643
41 1.954E-01 8.383E-03 -6.442532
-5.179E-01 1.05
LINE SEARCH : LAMBDA=.909E+04 PREDICTED ENERGY =
-7.479212836920
42 1.897E-01 7.535E-03 -6.942482
-5.000E-01 1.05
LINE SEARCH : LAMBDA=.136E+05 PREDICTED ENERGY =
-7.921251397189
43 1.208E-01 6.691E-03 -7.419577
-4.771E-01 1.03
LINE SEARCH : LAMBDA=.205E+05 PREDICTED ENERGY =
-8.325616689022
44 8.375E-02 5.987E-03 -7.865508
-4.459E-01 1.04
LINE SEARCH : LAMBDA=.307E+05 PREDICTED ENERGY =
-8.709095599296
45 9.625E-02 5.474E-03 -8.274490
-4.090E-01 1.03
LINE SEARCH : LAMBDA=.460E+05 PREDICTED ENERGY =
-9.045853851317
46 9.197E-02 4.811E-03 -8.660805
-3.863E-01 1.06
LINE SEARCH : LAMBDA=.690E+05 PREDICTED ENERGY =
-9.187851760231
47 7.837E-02 4.165E-03 -9.003069
-3.423E-01 1.03
LINE SEARCH : LAMBDA=.345E+05 PREDICTED ENERGY =
-9.016426604045
48 1.413E-01 4.318E-03 -9.167316
-1.642E-01 1.03
LINE SEARCH : LAMBDA=.104E+06 PREDICTED ENERGY =
-9.459429982361
49 2.940E-01 5.606E-03 -9.033183
1.341E-01 1.03
LINE SEARCH : LAMBDA=.518E+05 PREDICTED ENERGY =
-8.709821082795
50 7.178E-02 3.323E-03 -9.412069
-3.789E-01 1.04
LINE SEARCH : LAMBDA=.155E+06 PREDICTED ENERGY =
-9.542352052463
51 3.862E-01 8.792E-03 -8.787816
6.243E-01 1.04
LINE SEARCH : LAMBDA=.233E+06 PREDICTED ENERGY =
-9.510055003431
52 1.449E-01 4.907E-03 -9.458515
-6.707E-01 1.02
LINE SEARCH : LAMBDA=.349E+06 PREDICTED ENERGY =
-9.602524902903
53 1.449E-01 4.724E-03 -9.504327
-4.581E-02 1.06
LINE SEARCH : LAMBDA=.524E+06 PREDICTED ENERGY =
-9.742918095108
54 1.646E-01 4.940E-03 -9.591613
-8.729E-02 1.04
LINE SEARCH : LAMBDA=.262E+06 PREDICTED ENERGY =
-9.538788096701
55 1.246E-01 4.298E-03 -9.726106
-1.345E-01 1.03
LINE SEARCH : LAMBDA=.786E+06 PREDICTED ENERGY =
-10.03752890858
56 2.220E-01 6.139E-03 -9.559600
1.665E-01 1.03
LINE SEARCH : LAMBDA=.393E+06 PREDICTED ENERGY =
-9.404453984081
57 1.061E-01 3.343E-03 -9.984426
-4.248E-01 1.04
LINE SEARCH : LAMBDA=.118E+07 PREDICTED ENERGY =
-10.24182370029
58 2.790E-01 8.024E-03 -9.468891
5.155E-01 1.04
LINE SEARCH : LAMBDA=.590E+06 PREDICTED ENERGY =
-9.035201445002
59 7.786E-02 3.410E-03 -10.155942
-6.871E-01 1.05
LINE SEARCH : LAMBDA=.177E+07 PREDICTED ENERGY =
-10.03245431734
[...]
LINE SEARCH : LAMBDA=.223E+15 PREDICTED ENERGY =
-10.37113072079
132 3.003E-01 1.125E-02 -8.966229
1.443E+00 1.02
LINE SEARCH : LAMBDA=.111E+15 PREDICTED ENERGY =
-9.994786500149
133 1.369E-01 5.716E-03 -10.215031
-1.249E+00 1.06
LINE SEARCH : LAMBDA=.334E+15 PREDICTED ENERGY =
-10.45434511862
134 1.115E-01 6.275E-03 -10.019258
1.958E-01 1.04
LINE SEARCH : LAMBDA=.167E+15 PREDICTED ENERGY =
-9.011076311626
135 8.865E-02 4.766E-03 -10.406002
-3.867E-01 1.05
LINE SEARCH : LAMBDA=.501E+15 PREDICTED ENERGY =
-10.61782517729
136 1.607E-01 9.305E-03 -9.166068
1.240E+00 1.06
LINE SEARCH : LAMBDA=.251E+15 PREDICTED ENERGY =
-8.101485783571
137 8.309E-02 3.730E-03 -10.456519
-1.290E+00 1.03
LINE SEARCH : LAMBDA=.752E+15 PREDICTED ENERGY =
-9.818818721115
138 4.421E-01 1.388E-02 -8.363156
2.093E+00 1.06
LINE SEARCH : LAMBDA=.113E+16 PREDICTED ENERGY =
-10.74140548918
139 2.429E-01 9.099E-03 -9.657078
-1.294E+00 1.06
LINE SEARCH : LAMBDA=.564E+15 PREDICTED ENERGY =
-3.777298706047
140 5.717E-02 2.518E-03 -10.620925
-9.638E-01 1.04
LINE SEARCH : LAMBDA=.169E+16 PREDICTED ENERGY =
-6.085572409381
141 4.125E-01 1.779E-02 -4.537702
6.083E+00 1.05
LINE SEARCH : LAMBDA=.254E+16 PREDICTED ENERGY =
-7.508319174205
142 3.355E-01 1.527E-02 -5.913587
-1.376E+00 1.06
LINE SEARCH : LAMBDA=.381E+16 PREDICTED ENERGY =
-8.912501285890
143 2.546E-01 1.243E-02 -7.331127
-1.418E+00 1.04
LINE SEARCH : LAMBDA=.571E+16 PREDICTED ENERGY =
-10.10436251491
144 1.770E-01 9.093E-03 -8.736793
-1.406E+00 1.05
LINE SEARCH : LAMBDA=.857E+16 PREDICTED ENERGY =
-10.59268069554
145 1.688E-01 5.258E-03 -9.952410
-1.216E+00 1.05
LINE SEARCH : LAMBDA=.428E+16 PREDICTED ENERGY =
-8.100604487709
146 7.766E-02 3.473E-03 -10.521540
-5.691E-01 1.05
LINE SEARCH : LAMBDA=.128E+17 PREDICTED ENERGY =
-9.813777597751
147 2.197E-01 1.054E-02 -8.369597
2.152E+00 1.94
LINE SEARCH : LAMBDA=.193E+17 PREDICTED ENERGY =
-10.63655054791
148 1.613E-01 7.007E-03 -9.653313
-1.284E+00 1.05
[...]
499 3.235E-01 1.394E-02 -7.642681
2.892E+00 0.82
LINE SEARCH : LAMBDA=.602E+60 PREDICTED ENERGY =
-10.48415676720
500 2.905E-01 9.505E-03 -9.135527
-1.493E+00 0.88
LINE SEARCH : LAMBDA=.301E+60 PREDICTED ENERGY =
-10.01760534336
501 1.787E-01 4.269E-03 -10.334309
-1.199E+00 0.81
LINE SEARCH : LAMBDA=.903E+60 PREDICTED ENERGY =
-10.55522962668
502 1.779E-01 6.850E-03 -10.052795
2.815E-01 0.82
LINE SEARCH : LAMBDA=.451E+60 PREDICTED ENERGY =
-7.069866135287
503 7.660E-02 3.364E-03 -10.499404
-4.466E-01 0.83
LINE SEARCH : LAMBDA=.135E+61 PREDICTED ENERGY =
-9.008857758865
504 4.766E-01 1.591E-02 -7.450926
3.048E+00 0.91
LINE SEARCH : LAMBDA=.203E+61 PREDICTED ENERGY =
-10.26990864669
505 3.424E-01 1.170E-02 -8.835754
-1.385E+00 0.84
[...]
999 9.066E-01 3.548E-02 3.401437 1.408E+01
0.86
LINE SEARCH : LAMBDA=.580+122 PREDICTED ENERGY =
0.6123890507353
1000 8.798E-01 3.359E-02 2.118110
-1.283E+00 0.78
LINE SEARCH : LAMBDA=.870+122 PREDICTED ENERGY
=-0.7867450453861
1001 8.352E-01 3.147E-02 0.779691
-1.338E+00 0.90
LINE SEARCH : LAMBDA=.131+123 PREDICTED ENERGY =
-2.236554015242
1002 7.697E-01 2.909E-02 -0.612697
-1.392E+00 0.81
LINE SEARCH : LAMBDA=.196+123 PREDICTED ENERGY =
-3.730771788914
1003 6.801E-01 2.642E-02 -2.056125
-1.443E+00 0.81
LINE SEARCH : LAMBDA=.294+123 PREDICTED ENERGY =
-5.257650749188
1004 5.647E-01 2.343E-02 -3.544700
-1.489E+00 0.80
LINE SEARCH : LAMBDA=.441+123 PREDICTED ENERGY =
-6.794980428985
1005 4.632E-01 2.008E-02 -5.067323
-1.523E+00 0.80
[...]
LINE SEARCH : LAMBDA=NaN PREDICTED ENERGY = NaN
...
__________________________________________________
¸Ï¿ì×¢²áÑÅ»¢³¬´óÈÝÁ¿Ãâ·ÑÓÊÏä?
http://cn.mail.yahoo.com
More information about the CPMD-list
mailing list