TURBOMOLE Modules > Riper
Convergence problem
eliseo:
Hi all,
I am trying to perform some riper calculations of the unit cell of a metal complex, Fe(II) mononuclear system, with two molecules in the unit cell.
I was trying PBE or SCAN functionals wit basis = pob-TZVP and jbas = dhf-TZVP but always I have convergence problems and after 8-9 scf cycles the energy explodes...
| TOTAL ENERGY = -6433.0146972943 |
| TOTAL ENERGY = -6047.3950058257 |
| TOTAL ENERGY = -6377.5263506254 |
| TOTAL ENERGY = -6623.9976990770 |
| TOTAL ENERGY = -6518.7293471434 |
| TOTAL ENERGY = -6574.3035042539 |
| TOTAL ENERGY = -6627.6332493572 |
| TOTAL ENERGY = -6606.1255709050 |
| TOTAL ENERGY = -6294.1403523448 |
| TOTAL ENERGY = -6545.2222578067 |
| TOTAL ENERGY = -6586.3762207693 |
| TOTAL ENERGY = -4334.0223948992 |
| TOTAL ENERGY = -4101.3356070603 |
| TOTAL ENERGY = -4514.5430856829 |
| TOTAL ENERGY = -2667.6707907154 |
I was trying to increasing the scfdamp parameter but I obtain more or less the same result.
Any advice will be welcome, I add the control file at the end
best wishes, thanks a lot
Eliseo
$title
s13 hs scan periodic D
$operating system unix
$symmetry c1
$user-defined bonds file=coord
$coord file=coord
$optimize
internal off
redundant off
cartesian on
global off
basis off
$atoms
fe 1-2 \
basis =fe pob-TZVP \
jbas =fe dhf-TZVP
n 3-6,19-20,37-40,49-52,69-70,87-90 \
basis =n pob-TZVP \
jbas =n dhf-TZVP
c 7-8,11-12,15-16,21-24,27-28,31-32,35-36,41-42,45-46,53-54,57-58,61-62,65-66 \
71-74,77-78,81-82,85-86,91-92,95-96,99-100 \
basis =c pob-TZVP \
jbas =c dhf-TZVP
h 9-10,13-14,17-18,25-26,29-30,33-34,43-44,47-48,55-56,59-60,63-64,67-68, \
75-76,79-80,83-84,93-94,97-98,101-102 \
basis =h pob-TZVP \
jbas =h dhf-TZVP
b 103-104,113-114 \
basis =b pob-TZVP \
jbas =b dhf-TZVP
f 105-112,115-122 \
basis =f pob-TZVP \
jbas =f dhf-TZVP
$basis file=basis
$rundimensions
dim(fock,dens)=1815888
natoms=122
nshell=844
nbf(CAO)=1904
dim(trafo[SAO<-->AO/CAO])=2096
rhfshells=2
nbf(AO)=1808
$uhfmo_alpha file=alpha
$uhfmo_beta file=beta
$uhf
$alpha shells
a 1-332 ( 1 )
$beta shells
a 1-324 ( 1 )
$scfiterlimit 230
$thize 0.10000000E-04
$thime 5
$scfdump
$scfintunit
unit=30 size=0 file=twoint
$scfdiis
$maxcor 500 MiB per_core
$drvopt
cartesian on
basis off
global off
hessian on
dipole on
nuclear polarizability
$interconversion off
qconv=1.d-7
maxiter=25
$coordinateupdate
dqmax=0.3
interpolate on
statistics 5
$forceupdate
ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus=<g|dq> dynamic fail=0.3
threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0
$forceinit on
diag=default
$energy file=energy
$grad file=gradient
$forceapprox file=forceapprox
$dft
functional pbe
gridsize 5
radsize 50
$scfconv 6
$scfdamp start=0.700 step=0.050 min=0.050
$scforbitalshift closedshell=.05
$jbas file=auxbasis
$ricore 500
$rij
$periodic 3
$cell
8.4098 8.4731 18.2909 90. 98.575 90.
$kpoints
nkpoints 2 2 1
$riper
lenonly on
sigma 0.01
$optcell
$disp3 bj
$actual step riper
$end
antti_karttunen:
Hi,
which TM version you are using? Periodic calculations are much more robust with TM 7.3.
Best,
Antti
eliseo:
I was using TURBOMOLE V7.3 ( 22142 )
thanks,
Eliseo
uwe:
Hi,
from what I have heard (not just rumors), convergence problems can be a hint that the input structure is not reasonable. Some popular builder for crystal structures export xyz files which are not defined in a way riper expects it. Especially if you build in symmetry and then export to xyz.
Did you check the structure by visual inspection within Turbomole, i.e. by running TmoleX and view the unit cell plus replicates? Does that look reasonable?
You could try to import the structure directly from a cif file (using TmoleX) and check if you see a similar behavior.
If the structure is OK, and if you have tried changing the other typical parameters already, I'd recommend to contact the Turbomole support.
Regards,
Uwe
eliseo:
Thanks Uwe for the suggestion about the geometry, I had a problem with the unit cell.
Now, the calculation reaches the convergence in 26 cycles but I am trying to optimize
cell parameters and coordinates together and I have the following message:
Keyword $statpt not found - using default options
*************** Stationary point options ******************
************************************************************
Maximum allowed trust radius: 3.000000E-01
Minimum allowed trust radius: 1.000000E-03
Initial trust radius: 1.500000E-01
GDIIS used if gradient norm < 1.000000E-02
Number of previous steps for GDIIS: 5
Hessian update method: BFGS
*** Convergence criteria ***
Threshold for energy change: 1.000000E-06
Threshold for max displacement element: 1.000000E-03
Threshold for max gradient element : 1.000000E-03
Threshold for RMS of displacement: 5.000000E-04
Threshold for RMS of gradient: 5.000000E-04
************************************************************
keyword $statp missing in file <control>
Keyword $statpt not found - using default options
<getgrd> : data group $grad is missing
========================
internal module stack:
------------------------
statpt
========================
error reading energy and gradient in rdcor
statpt ended abnormally
statpt step ended abnormally
next step = statpt
Any advice about this problem reading energy and gradient??
best wishes,
Eliseo
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