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ttadano / alamode

Ab initio simulator for thermal transport and lattice anharmonicity
http://sourceforge.net/projects/alamode
MIT License
137 stars 54 forks source link

ERROR in get_var_dict. MESSAGE: Unacceptable format #48

Closed tawe141 closed 2 years ago

tawe141 commented 2 years ago

I got the error in the title with the alm.in file below:

&general                                                                           
  PREFIX = diamond
  MODE = suggest                                                                   
  NAT = 8; NKD  1
  KD = C
/                                                                                  

&interaction                                                                       
NORDER = 1                                                                         
/                                                                                  

&cell                                                                              
1.00000000000000                                                                   
3.567000 0.000000 0.000000
0.000000 3.567000 0.000000
0.000000 0.000000 3.567000
/                                                                                  

&cutoff                                                                            
*-* 5.0 5.0                                                                        
/                                                                                  

&position                                                                          
1 0.250000 0.250000 0.250000
1 0.000000 0.500000 0.500000
1 0.250000 0.750000 0.750000
1 0.000000 0.000000 0.000000
1 0.750000 0.250000 0.750000
1 0.500000 0.000000 0.500000
1 0.750000 0.750000 0.250000
1 0.500000 0.500000 0.000000
/

I can't see anything wrong with this input file, yet running alm alm.in does not work for this. Could you help me diagnose why? Thanks!

tawe141 commented 2 years ago

I missed an equal sign by NKD, so that fixed the issue. Sorry! Would be great if the error message can tell you which section of the parsing (ie &general, &cutoff, &position, etc.) failed though.

ttadano commented 2 years ago

Thank you for the suggestion. I've enriched the error message so that the error location can be spotted easily.