[DFTB-Plus-User] Problem with the geometry section in the input file

[Mat Toliday]

 Check the file gen file name and location is correct, it should be in the same folder as the dftb_in.hsd file and called geometry.gen (typos happen :( ). That error suggests that it can't find the .gen file or the file is not accessible to the dftb+ executable (incorrect file permissions) or maybe the text encoding is incorrect (but I'm not sure about the last one).I hope this helps.Mat

Dear Mat and Bálint,




I have added the last four lines (the cell center and cell vectors). The job seems to be working fine now as I included in the geometry within the input file. However, it did not work when I made it (the same coordinates with the cell center and vectors) in a separate file! It still gives me the same error:

Reading input file 'dftb_in.hsd'ERROR!-> HSD parser error: File 'dftb_in.hsd', Line    2.-> Error in opening file 'geometry.gen'.

It didn't work also when I treated it as a cluster by changing the letter S in the first line to C (in this case without the last 4 lines of the cell center and vectors).




    On Thursday, 20 February 2020, 13:32:13 GMT, Moyassar Meshhal via DFTB-Plus-User <dftb-plus-user at mailman.zfn.uni-bremen.de> wrote:  
 
  <!--#yiv2971501013 P {margin-top:0;margin-bottom:0;}-->


Hello,




I have an issue with the geometry section in the input file.

I have been trying to include the geometry of my system from a gen file as described in the manual:



Geometry = GenFormat {
<<< "geometry.gen"
}
However, it fails to read the file and gives me this error:
Reading input file 'dftb_in.hsd'
ERROR!
-> HSD parser error: File 'dftb_in.hsd', Line    2.
-> Error in opening file 'geometry.gen'.




When I write the geometry in the input file, it works if the system is not too big (it was fine with a system of about 130 atoms). But when I tried a large system, more than 2000 atoms, it gives me that error:

ERROR!
-> Unexpected end of data
Path: dftbplusinput/Geometry/GenFormat
Line: 1-2086 (File: dftb_in.hsd)

Could you please help me figuring out how to solve this problem?






Best Regards, 

Moyassar




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