Total number of electrons is not accurate

markus... at gmail.com markus... at gmail.com
Thu Aug 21 13:12:33 CEST 2014


Hello,

It would be very nice, if somebody can help me with my problem.

When I start a calculation with the attached input file, the program starts 
and in the third optimization step the following warning occurs:

 

**** 02:41:38 WARNING in qs_mo_types:set_mo_occupation_3 :: Total number 
*** *** of electrons is not accurate                                        
****
After this warning the calculation aborts with the following error massage:












* ASSERTION FAILED: F  stack:  error in dbcsr_mm_cannon_multiply at line   
592 with error type 100  message: Invalid last k specified (A)    1 error 
in dbcsr_mm_cannon_multiply at line   592 libdbcsr| Abnormal program 
termination, stopped by process number 1*
My problem is, that I and a colleague, who has more experience with the 
program than me, do not know/understand this messages.

Is there someone, who can help me?

Thank you in advance,

Markus
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