The ABINIT Users Mailing List ( CLOSED )

[Guangfu Luo <lgf@pku.edu.cn>]

Dear friends,
 
When I test the IR spectra of CO2, everything works fine till I encountered a 
divergence problem at the very final stage. The total energy goes up to 
5.25480659893783+289! And many “NaN” are outputted subsequently.
 
I checked my input files but can not figure out the cause. Would you please 
do me favor? All the *.in and *.out files are attached.
 
Sincerely,
Guangfu Luo
 
PS. The high-preciseness-and-consistency parameter requirements are 
considered in the whole calculation--both the geometry optimization and the 
RF part; I repeated the calculation with both Abinit 5.6.4 and Abinit 5.7.3.

Dear friends,

 

When I test the IR spectra of CO2, everything works fine till I encountered a divergence problem at the very final stage. The total energy goes up to 5.25480659893783+289! And many “NaN” are outputted subsequently.

 

I checked my input files but can not figure out the cause. Would you please do me favor? All the *.in and *.out files are attached.

 

Sincerely,

Guangfu Luo

 

PS. The high-preciseness-and-consistency parameter requirements are considered in the whole calculation--both the geometry optimization and the RF part; I repeated the calculation with both Abinit 5.6.4 and Abinit 5.7.3.

Attachment: CO2-GeoOpt-PBE-660eV.tar.gz
Description: application/gzip-compressed

Attachment: CO2-IR-PBE-660eV.tar.gz
Description: application/gzip-compressed