Hello,
As a test, I am trying to optimize a small periodic structure from
`TURBOTEST/riper/short/POLYACETYLEN.RIPER.2D.COULOMBE/`
including the cell parameters at the B3LYP/pob-TZVP level with numerical gradients. During the statpt step I get the following error in `job.1`:
========================
internal module stack:
------------------------
statpt
========================
Error reading lattice vectors/gradient
statpt ended abnormally
statpt step ended abnormally
next step = statpt
Run command:
jobex -ri -c 300 -level NumGrad > jobex.out
Options from control:
$numgrad
delta 0.001
$periodic 2
$optcell
$cell
4.74988535 7.55890454 90.0
If I remove `$optcell`, the optimization proceeds, but it does not appear to approach convergence:
cycle = 100 numerical gradient energy = -595.4965886775 |dE/dxyz| = *********
cycle = 102 numerical gradient energy = -624.4970699459 |dE/dxyz| = *********
cycle = 104 numerical gradient energy = -634.5270019655 |dE/dxyz| = *********
cycle = 106 numerical gradient energy = -668.8370431169 |dE/dxyz| = *********
cycle = 108 numerical gradient energy = -679.3497986704 |dE/dxyz| = *********
cycle = 110 numerical gradient energy = -664.5654587545 |dE/dxyz| = *********
cycle = 112 numerical gradient energy = -596.8989551892 |dE/dxyz| = *********
cycle = 114 numerical gradient energy = -615.0889735988 |dE/dxyz| = *********
cycle = 116 numerical gradient energy = -610.0774804351 |dE/dxyz| = *********
cycle = 118 numerical gradient energy = -601.1170209988 |dE/dxyz| = *********
cycle = 120 numerical gradient energy = -626.1810090259 |dE/dxyz| = *********
cycle = 124 numerical gradient energy = -638.8903650539 |dE/dxyz| = *********
cycle = 126 numerical gradient energy = -587.5940619614 |dE/dxyz| = *********
cycle = 128 numerical gradient energy = -640.8105645864 |dE/dxyz| = *********
cycle = 130 numerical gradient energy = -585.1163768156 |dE/dxyz| = *********
Are the options in `control` set correctly for a 2D periodic optimization with numerical gradients including cell parameters?
Do you have a working example for optimization of periodic structure with a hybrid functional using numerical gradients?
I did not change the default convergence criteria.