ABINIT Discussion Forums

Dear Abinit Users,

I keep getting this error and cannot figure out how to fix it:

thm9 : ERROR -
No thermodynamical function is printed out :
the tolerance level that was asked
has not been match with the grids specified.
Action : in the input file, increase the resolution
of grids ng2qpt, or decrease the accuracy requirement thmtol

Here is the anadbb input file:
!Input file for the anaddb code. Analysis of the SiO2 DDB

!Flags
ifcflag 1 ! Interatomic force constant flag
thmflag 1 ! Thermodynamical properties flag

!Wavevector grid number 1 (coarse grid, from DDB)
brav 1 ! Bravais Lattice : 1-S.C., 2-F.C., 3-B.C., 4-Hex.)
ngqpt 2 2 2 ! Monkhorst-Pack indices
nqshft 1 ! number of q-points in repeated basic q-cell
q1shft 3*0.0 #depend on nqshft, ok for this one

!Effective charges
asr 1 ! Acoustic Sum Rule. 1 => imposed asymetrically
chneut 1 ! Charge neutrality requirement for effective charges.

!Interatomic force constant info
dipdip 1 ! Dipole-dipole interaction treatment

!Wavevector grid number 2 (series of fine grids, extrapolated from interat forces)
ng2qpt 320 320 320 ! sample the BZ up to ngqpt2
ngrids 4 ! number of grids of increasing size
q2shft 3*0.0

!Thermal information
nchan 1250 ! # of channels for the DOS with channel width 1 cm-1
nwchan 5 ! # of different channel widths from this integer down to 1 cm-1
thmtol 0.05 ! Tolerance on thermodynamical function fluctuations
ntemper 40 ! Number of temperatures
temperinc 10 ! Increment of temperature in K for temperature dependency
tempermin 0.5 ! Minimal temperature in Kelvin

# This line added when defaults were changed (v5.3) to keep the previous, old behaviour
symdynmat 0

How do I match up the tolerance level to the ng2qpt values?
I will greatly appreciate any input.
Thank you

Dear nbod,

I think that the error message has been clear enough: if you want to keep the wanted tolerance, increase ng2qpt. Did you try to do that? Are you getting the same error even then? How much did you increase ng2qpt?

Igor L.

Dear Dr. Ilukacevic,
I have increased ng2qpt by a factor of 4 or even 6 but the same error comes back. I also decreased thmtol to the default value of 0.05 but still the same error.

Thank you!

Increase it more - 10 or 20 times. Until you get no error (of this kind).

Igor