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NEDA analysis with NOBOND got stocked at the step "ITER EX DEM TOTAL ENERGY"

Adebayo A. Adeniyi
a.aadeniyi@yahoo.com


I want to compute the NEDA properties with the keyword NOBOND in order to e able to group into two group the  ruthenium compound where the first group is atom  "Ru" and and second group are atoms of the "Ligands".

Kindly see the attachment for one of the input file.



I got some of the compounds completed successfully but some got stock and never pass beyond the level of "ITER EX DEM  TOTAL ENERGY" as shown below no matter how long I run the simulation.

Can any one help me on how I can get this step converged quickly for all my system instead of one.

Here is the last step where it got stocked:


--------------
 Fragment  1:
--------------

...... END OF ONE-ELECTRON INTEGRALS ......

CPU        TIME:   STEP =      3.20 ,  TOTAL =      553.8 SECONDS (    9.2 MIN)
WALL CLOCK TIME:   STEP =      3.28 ,  TOTAL =      559.0 SECONDS (    9.3 MIN)
CPU UTILIZATION:   STEP =     97.67° TOTAL =      99.07SCP> DIRECT SCF CALCULATION, SCHWRZ=T   FDIFF=F




NZERO    BLOCKS
ITER EX DEM  TOTAL ENERGY      E CHANGE  DENSITY CHANGE    DIIS ERROR      INTEGRALS   SKIPPED
         * * *   INITIATING DIIS PROCEDURE   * * *
  1  0  0 -4411.567354173 -4411.567354173   2.882750073   1.226888790             -1        -1
  2  1  0 -4408.878804714     2.688549459   2.892510564   0.180883414             -1        -1
  3  2  0 -4412.073669963    -3.194865249   0.301516640   0.086860034             -1        -1
  .
  .
  .
  ******  0 -4412.603930203    -0.000001481   0.001177452   0.000066304             -1        -1

This message contains the 5 kb attachment
[ raptaBI-pve-2.inp ] Input file


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