Exit with no message after single iteration in DFT optimization

From NWChem

Viewed 789 times, With a total of 0 Posts
Jump to: navigation, search

Clicked A Few Times
Threads 5
Posts 19

I'm attempting to optimize the geometry of a neutral closed-shell molecule using the DFT module of NWChem 6.5 on Linux x86-64. My calculation starts out well, but then NWChem exits immediately after the energy from the first DFT iteration is printed.

My input file:
scratch_dir ...
 H library def2-TZVP
C library def2-TZVP
N library def2-TZVP
Zn library def2-TZVP
 xc b3lyp
iterations 50
grid fine
title "..."
task dft optimize

The last output from NWChem before the program exits:
Grid_pts file          = ...
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 138 Max. recs in file = 63069151

Grid integrated density:     441.802264140551
Requested integration accuracy: 0.10E-06

          Memory utilization after 1st SCF pass: 
Heap Space remaining (MW): 11.34 11339948
Stack Space remaining (MW): 13.09 13085932

  convergence    iter        energy       DeltaE   RMS-Dens  Diis-err    time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -4320.2316040849 -1.30D+04 3.80D+01 5.08D+02 5081.6

The example input file (optimization/frequency of water) from the DFT module documentation works correctly, so I'm not sure what's going on. Any advice?


Forum >> NWChem's corner >> Running NWChem

Who's here now Members 0 Guests 0 Bots/Crawler 1

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