small Ni cluster convergence

From NWChem

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

Click here for full thread
Forum Regular
Threads 57
Posts 278
Dear Dr. Edoapra
  Now the warning is the same  

WARNING : Found 17 linear dependencies
S eigenvalue threshold:     1.00000E-05
Smallest S eigenvalue : 1.06803E-07
Largest S eigenvalue : 8.13807E-06


!! The overlap matrix has  17 vectors deemed linearly dependent with
eigenvalues:
1.07D-07 1.45D-07 1.80D-07 3.66D-07 3.71D-07 4.23D-07 4.55D-07 4.76D-07
5.06D-07 6.62D-07 1.45D-06 1.78D-06 1.84D-06 6.05D-06 6.17D-06 7.01D-06
8.14D-06

Superposition of Atomic Density Guess
     -------------------------------------

Sum of atomic energies:      -19588.83253362
Time after variat. SCF: 18.0
Time prior to 1st pass: 18.1
Edited On 9:05:00 PM PDT - Wed, Oct 14th 2015 by Xiongyan21


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