PSPW code seems to be completely broken

From NWChem

You are viewing a single post from the thread title above
Jump to: navigation, search

Click here for full thread
Clicked A Few Times
Threads 3
Posts 6
similar problems
I have some pspw calculations that produce NaN values immediately in the first step of scf. This doesn't happen for most geometries, but for some, it happens reproducibly.

== Energy Calculation ==


          ====== Grassmann conjugate gradient iteration ======
     >>>  ITERATION STARTED AT Mon Mar 27 19:52:08 2017  <<<
    iter.           Energy         DeltaE       DeltaRho 
    ------------------------------------------------------
     -  15 steepest descent iterations performed
      10                 NaN            NaN            NaN


It doens't look like my unit cell is strange:

 supercell:
      cell_name:  cell_default                                      
      lattice:    a1=<  28.346   0.000   0.000 >
                  a2=<   0.000  28.535   0.000 >
                  a3=<   0.000   0.000  28.724 >
      reciprocal: b1=<   0.222   0.000  -0.000 >
                  b2=<  -0.000   0.220  -0.000 >
                  b3=<   0.000   0.000   0.219 >
      lattice:    a=      28.346 b=     28.535 c=      28.724
                  alpha=  90.000 beta=  90.000 gamma=  90.000
                  omega=     23233.2


And it doesn't look like my geometry is messed up:
 ==============================================================================
                                internuclear distances
 ------------------------------------------------------------------------------
       center one      |      center two      | atomic units |  angstroms
 ------------------------------------------------------------------------------
    2 C                |   1 O                |     2.35387  |     1.24561
    3 O                |   2 C                |     2.45155  |     1.29730
    4 C                |   3 O                |     2.68045  |     1.41843
    5 C                |   4 C                |     2.69524  |     1.42626
    6 O                |   2 C                |     2.68121  |     1.41883
    6 O                |   5 C                |     2.45521  |     1.29924
    7 H                |   4 C                |     2.21754  |     1.17347
    8 H                |   4 C                |     2.21892  |     1.17420
   11 Ni               |   1 O                |     3.24492  |     1.71714
 ------------------------------------------------------------------------------
                         number of included internuclear distances:          9
 ==============================================================================


I haven't changed any other settings from a simulation that does run without problems. Any pointers?


Who's here now Members 0 Guests 0 Bots/Crawler 0


AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC