Bert,
I can get it to run by simply suppressing the error as shown below, but that didn't solve the issue. I guess it's time to sit down and figure out what's executed and in what order.
52d51
< logical do_wah
58,60d56
<
<
<
244,248d239
<
< c check for Wilson-Amos-Handy NMR computation request
< if (.not. rtdb_get(rtdb, 'dft:wah', mt_log, 1, do_wah))
< $ do_wah=.false.
< if (.not. (do_wah)) then
250,251c241,242
< call ga_sync()
< call errquit('cphf_solve2:SCF residual greater than 1d-2',
---
> call ga_sync()
> call errquit('cphf_solve2:SCF residual greater than 1d-2',
253,254c244
< endif
< endif
---
> endif
Execution of the carbon monoxide job results in
SCF residual: 0.36977288699976185
Iterative solution of linear equations
No. of variables 175
No. of equations 3
Maximum subspace 30
Iterations 50
Convergence 1.0D-04
Start time 3.4
iter nsub residual time
---- ------ -------- ---------
1 3 4.20D-02 4.1
2 6 7.11D-04 4.8
3 9 1.72D-05 5.5
which gives for O
isotropic = -2.5674
anisotropy = 412.8978
and for C
isotropic = -63.0277
anisotropy = 709.465
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