[Towhee-bugs] Incorect Setfl file from towhee forcefield

[Oloriegbe, S. <olo...@mi...>]

Hello,

   Please could anyone help me figure out why towhee forcefiled routine ffreadsetflfile.F is printing out incorrect distances after converting from setfl EAM file to tohwee_ff_* file. I check the code and the read format is

***** ignore line
***** ignore line
***** ignore line
number_of_atom_type
nrho, drho, nr, dr, rcutall
atomic_number atomic_mass
----- from here down it reads the data files for F(rho), V(r) and rho(r)

The current setfl files looks like this. Even after changing my setfl to conform to towhee read input, I still have alll the bond lengths coming out as the same ,in fact it is printing the atomic mass of the atoms, instead of incremental bond distance from zero to the cutoff distance.

I don't want to modify and recompile the forcefield code if there is no need for it, but towhee read format doesn't seems to conform to the current version of the EAM setfl files. Any help would be appreciated.

Suleiman.


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#Potential generated by PoCo (FE) on 12/05/97 at 10.59.13                        
#Traj. : 2 C|2 C|2 C|2 C|1 C|1 C|sig|sig|sig|sig|Al |Al |Al |the|the|thet        
#Aluminum   (Z= 13)Copper     (Z= 29)                                            
    2 Al Cu
  500  0.1202404809619238E-01  500  0.1139742685370741E-01  0.5687316000000000E+01
   13     26.982         4.0320         FCC
  0.0000000000000000E+00 -0.1955308516385325E+00 -0.3709428419507702E+00 -0.5273976809256672E+00 -0.6660570785521777E+00
 -0.7880827448192556E+00 -0.8946363897158549E+00 -0.9868796963197619E+00 -0.1065974238118134E+01 -0.1133082803697506E+01
 -0.1189483618538492E+01 -0.1236684804602630E+01 -0.1276221658909149E+01 -0.1309629478477275E+01 -0.1338443547804706E+01
 -0.1364199170700185E+01 -0.1388431699193629E+01 -0.1412676430304264E+01 -0.1438433576273574E+01 -0.1466328323264702E+01
 -0.1496071075447100E+01 -0.1527329201951728E+01 -0.1559770061755740E+01 -0.1593061001677873E+01 -0.1626869383585991E+01
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