NaN problem during wavefunction optimization

Jun chen... at googlemail.com
Tue Jan 6 12:06:30 CET 2009


Dear all,

Wish you had a happy Christmas and new year holiday.Reluctant to go
back to work? Let me warm you up.
I am doing ENERGY_FORCE calculations of a series of snapshots taken
from a MD trajectory (one snapshot in every 20 MD steps). I used a
script to do the loop. The running calculation uses the wavefunction
restart file generated by the last one to save some time. From time to
time, calculations go wrong, and part of relevant output is as
follows:

@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
 SCF WAVEFUNCTION OPTIMIZATION

  Step  Update method              Time         Convergence
Total energy
 
-----------------------------------------------------------------------------

  ----------------------------------- OT
--------------------------------------

  Allowing for rotations:  F
  Optimizing orbital energies:  F
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                            using      : -   7 DIIS vectors
                                         - safer DIIS on
  Preconditioner : FULL_SINGLE_INVERSE : cholesky inversion of H + eS
  Precond_solver : DEFAULT
  stepsize       :    0.15000000
  energy_gap     :    0.20000000
  eps_taylor     :   0.10000E-15
  max_taylor     :             4

  ----------------------------------- OT
--------------------------------------
     1  OT DIIS        0.15E+00    9.53        0.0005010983
-5564.3429148492
     2  OT DIIS        0.15E+00    5.87        0.0004117778
-5564.5858329292
     3  OT DIIS        0.15E+00    5.36        0.0001749535
-5565.0926583628
     4  OT DIIS        0.15E+00    5.35        0.0001079888
-5565.1916525889
     5  OT DIIS        0.15E+00    5.38        0.0000649429
-5565.2419192651
     6  OT DIIS        0.15E+00    5.39        0.0000505161
-5565.2547994107
     7  OT DIIS        0.15E+00    5.39        0.0000358583
-5565.2680981005
     8  OT DIIS        0.15E+00    5.37        0.0000242444
-5565.2759521645
     9  OT DIIS        0.15E+00    5.77        0.0000190079
-5565.2788928462
    10  OT DIIS        0.15E+00    5.36        0.0000140638
-5565.2811183985
    11  OT DIIS        0.15E+00    5.35        0.0000103841
-5565.2824228584
    12  OT DIIS        0.15E+00    5.40        0.0000080827
-5565.2830846010
    13  OT DIIS        0.15E+00    5.39        0.0000069870
-5565.2833844929
    14  OT DIIS        0.15E+00    5.36        0.0000062234
-5565.2836026369
    15  OT DIIS        0.15E+00    4.08                 NaN
-5565.2839809866
    16  OT DIIS        0.15E+00    3.70
NaN                 NaN
    17  OT DIIS        0.15E+00    4.12
NaN                 NaN
    18  OT DIIS        0.15E+00    3.73
NaN                 NaN
    19  OT DIIS        0.15E+00    3.70
NaN                 NaN
    20  OT DIIS        0.15E+00    4.13
NaN                 NaN
    21  OT DIIS        0.15E+00    4.08
NaN                 NaN
    22  OT DIIS        0.15E+00    4.15
NaN                 NaN
    23  OT DIIS        0.15E+00    3.69
NaN                 NaN
    24  OT DIIS        0.15E+00    4.12
NaN                 NaN
    25  OT DIIS        0.15E+00    3.70
NaN                 NaN
    26  OT DIIS        0.15E+00    4.09
NaN                 NaN
    27  OT DIIS        0.15E+00    4.15
NaN                 NaN
    28  OT DIIS        0.15E+00    3.69
NaN                 NaN
    29  OT DIIS        0.15E+00    3.72
NaN                 NaN
    30  OT DIIS        0.15E+00    3.71
NaN                 NaN
    31  OT DIIS        0.15E+00    3.72
NaN                 NaN
    32  OT DIIS        0.15E+00    3.73
NaN                 NaN
    33  OT DIIS        0.15E+00    3.74
NaN                 NaN
    34  OT DIIS        0.15E+00    3.71
NaN                 NaN
    35  OT DIIS        0.15E+00    4.15
NaN                 NaN
    36  OT DIIS        0.15E+00    3.72
NaN                 NaN
    37  OT DIIS        0.15E+00    3.71
NaN                 NaN
    38  OT DIIS        0.15E+00    4.12
NaN                 NaN
    39  OT DIIS        0.15E+00    3.71
NaN                 NaN
    40  OT DIIS        0.15E+00    3.71
NaN                 NaN
    41  OT DIIS        0.15E+00    3.70
NaN                 NaN
    42  OT DIIS        0.15E+00    3.71
NaN                 NaN
    43  OT DIIS        0.15E+00    3.72
NaN                 NaN
    44  OT DIIS        0.15E+00    3.76
NaN                 NaN
    45  OT DIIS        0.15E+00    3.74
NaN                 NaN
    46  OT DIIS        0.15E+00    4.16
NaN                 NaN
    47  OT DIIS        0.15E+00    4.62
NaN                 NaN
    48  OT DIIS        0.15E+00    3.73
NaN                 NaN
    49  OT DIIS        0.15E+00    4.19
NaN                 NaN
    50  OT DIIS        0.15E+00    4.17
NaN                 NaN
    51  OT DIIS        0.15E+00    4.14
NaN                 NaN
@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@

When this happens, I delete the wavefunction restart file and the job
runs well again.
I guess it might be the problem of unreasonable wavefunction restart
file, which is for the snapshot 20 MD steps before and may not be an
appropriate initial guess of the current one. If I don't use the
restart file, it takes quite a few times longer for one normal
calculation. Is there any way to get over the problem?
You can find the relevant files packed in err.tgz.
Many thanks in advance.

Jun





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