Hi,
I'm puzzled about the following error that I seem to get when optimising several structures with DFT (B3LYP+D4/def2-SVP) using Turbomole 7.5:
ERROR in convgrep step
Please look at the output file job.XX
The step at which this error happens varies but when I look at the output in the job.XX file there is nothing to suggest a problem.
For example, in the latest case the content of GEO_OPT_FAILED is:
ERROR in convgrep step
Please look at the output file job.36
But the ouput of job.36 looks perfectly fine, see below. What could be the problem?
ENERGY CONVERGED !
Evaluating v_xc on big grid
current damping : 0.500
ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL
16 -20787.860251351 -239372.72073 114281.39337 0.233D-04 0.288D-12
Exc = -1383.335914200883 N = 1656.0014272
max. resid. norm for Fia-block= 3.546D-07 for orbital 437a
max. resid. fock norm = 2.911D-06 for orbital 2204a
convergence criteria satisfied after 16 iterations
------------------------------------------
| total energy = -20787.86025135066 |
------------------------------------------
: kinetic energy = 17416.93535638127 :
: potential energy = -38204.79560773192 :
: virial theorem = 1.83784166075 :
: wavefunction norm = 1.00000000000 :
..........................................
orbitals $scfmo will be written to file mos
irrep 824a 825a 826a 827a 828a
eigenvalues H -0.13443 -0.13092 -0.13022 -0.12941 -0.12792
eV -3.6581 -3.5627 -3.5435 -3.5215 -3.4809
occupation 2.0000 2.0000 2.0000 2.0000 2.0000
irrep 829a 830a 831a 832a 833a
eigenvalues H -0.01635 -0.01167 -0.00913 -0.00790 0.01343
eV -0.4450 -0.3176 -0.2485 -0.2149 0.3654
==============================================================================
electrostatic moments
==============================================================================
reference point for electrostatic moments: 0.00000 0.00000 0.00000
nuc elec -> total
------------------------------------------------------------------------------
charge
------------------------------------------------------------------------------
1656.000000 -1656.000000 0.000000
------------------------------------------------------------------------------
dipole moment
------------------------------------------------------------------------------
x 71.961938 -72.474164 -0.512227
y -96.212081 96.203394 -0.008687
z 430.460031 -429.467997 0.992034
| dipole moment | = 1.1165 a.u. = 2.8379 debye
------------------------------------------------------------------------------
quadrupole moment
------------------------------------------------------------------------------
xx 71479.731007 -72433.678759 -953.947752
yy 81223.153093 -82115.009033 -891.855940
zz 74810.901043 -75753.353214 -942.452171
xy 809.890976 -814.596233 -4.705256
xz -997.397877 1001.165140 3.767263
yz -471.541140 467.409968 -4.131172
1/3 trace= -929.418621
anisotropy= 58.599957
==============================================================================
HOMO-LUMO Separation
HOMO : -0.12792122 H = -3.48092 eV
LUMO : -0.01635175 H = -0.44495 eV
HOMO-LUMO gap: 0.11156946 H = +3.03596 eV
==============================================================================
dscf profiling
--------------------------------------------------------------------
module cpu total (s) % wall total (s) %
dscf.total 8408.2 100.00 7662.1 100.00
dscf.prepare 23.2 0.28 23.2 0.30
prepare.oneint 8.1 0.10 8.1 0.11
prepare.moinput 4.8 0.06 4.8 0.06
moinput_orthmos 9.6 0.11 9.6 0.12
dscf.scf 8383.4 99.71 7637.3 99.68
scf.pre 0.0 0.00 0.0 0.00
scf.makedmat 19.6 0.23 19.6 0.26
scf.shloop 6887.9 81.92 6886.2 89.87
shloop_omp 6887.6 81.92 6885.9 89.87
scf.symcar 3.5 0.04 3.5 0.05
scf.makefock 3.9 0.05 6.2 0.08
scf.energy 0.2 0.00 0.2 0.00
scf.dft 556.4 6.62 556.4 7.26
dft_grid_con 18.8 0.22 18.8 0.25
scf.newerg 0.0 0.00 0.0 0.00
scf.newcnv 263.0 3.13 22.5 0.29
scf.fdiag 489.8 5.83 40.9 0.53
diag_tritrn 164.5 1.96 13.7 0.18
diag_rdiag 320.8 3.82 26.7 0.35
scf.modump 86.9 1.03 65.5 0.85
ortho_all 54.0 0.64 19.1 0.25
scf_loop_mkdmat 0.0 0.00 0.0 0.00
scf.post 6.8 0.08 4.8 0.06
dscf.postscf 1.6 0.02 1.6 0.02
------------------------------------------------------------------------
total cpu-time : 2 hours 20 minutes and 8 seconds
total wall-time : 2 hours 7 minutes and 43 seconds
------------------------------------------------------------------------
**** dscf : all done ****
2021-11-20 20:06:47.365