LSD and MULTIPLICITY can not work together?

[Enlong Liu]

Dear Matthias,

Thank you for this reply and the link! Unfortunately, I use CP2K on the 
high-performance computer of our university, where they only have cp2k 2.4 
pre-installed. So I wonder if you can tell me the final result of the 
energy calculation, I will check it and consider if it is necessary to 
install what you recommended on my PC.

Best regards,
Enlong

在 2014年6月25日星期三UTC+8下午5时13分13秒，Matthias Krack写道：
>
> 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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