Error in localization run
theonov13 opened this issue · 0 comments
theonov13 commented
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