susilehtola/erkale

Error in localization run

theonov13 opened this issue · 0 comments

Hi,

I want to perform localization with Foster-Boys (FB).
I run a DFT calculation for C6H6 and save the results to run.chk.

Input file for DFT run.
erkale.run

System C6H6.xyz
Method lda_x-lda_c_pw
Basis /home/schwal29/Programms/erkale/basis/STO-3G
Guess Core
DensityFitting false
Direct false

Logfile run.log
SaveChk run.chk

C6H6.xyz

12

C   0.0000   1.3970   0.0000
C   1.2098   0.6985   0.0000
C   1.2098  -0.6985   0.0000
C   0.0000  -1.3970   0.0000
C  -1.2098  -0.6985   0.0000
C  -1.2098   0.6985   0.0000
H   0.0000   2.4810   0.0000
H   2.1486   1.2405   0.0000
H   2.1486  -1.2405   0.0000
H   0.0000  -2.4810   0.0000
H  -2.1486  -1.2405   0.0000
H  -2.1486   1.2405   0.0000

Input file for localization run.
loc.run

Method FB
LoadChk run.chk
Logfile loc.log

If I try to run the localization I get with both erkale_loc and erkale_loc_omp the following error.

error: 
The double type setting DFTBasisThr was not found!

What I'm doing wrong?
Any help is kindly appreciated.

Best,
Sebastian