LSD and MULTIPLICITY can not work together?

[Matthias Krack]

Dear Enlong Liu,

your input works for me, i.e. shows a normal termination, using the 
pre-compiled binary cp2k-2.5.1-Linux-x86_64.ssmp from 
http://sourceforge.net/projects/cp2k/files/precompiled

Best,

Matthias


On Tuesday, 24 June 2014 19:14:22 UTC+2, Enlong Liu wrote:
>
> Dear CP2K Users,
>
> I want to do spin polarized calculation for single Si atom. I check the 
> manual, which says that the parameter of MULTIPLICITY should be an integer 
> and for Si I think it should be 3 for triplet (
> http://manual.cp2k.org/cp2k-2_4-branch/CP2K_INPUT/FORCE_EVAL/DFT.html#desc_MULTIPLICITY). 
> And I still need to put LSD (UKS) into "True" to start the spin polarized 
> calculation (
> http://manual.cp2k.org/cp2k-2_4-branch/CP2K_INPUT/FORCE_EVAL/DFT.html#desc_UKS).  
> But the program gives error when it is submitted which is:
>
>  ASSERTION FAILED: F
>
>
>   stack: 
>   error in dbcsr_multiply_anytype at line   577 with error type 100
>   message: Invalid last k specified (A)
>     1 error in dbcsr_multiply_anytype at line   577
>
>
>  libdbcsr| Abnormal program termination, stopped by process number 0
> --------------------------------------------------------------------------
> MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 
> with errorcode 1.
>
> NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
> You may or may not see output from other processes, depending on
> exactly when Open MPI kills them.
>
>
> Can any one help me with it? How to fix the problem and realize spin 
> polarized calculation? In the attachment is my input. Thanks a lot for your 
> help!
>
> Best regards,
>
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