LSD and MULTIPLICITY can not work together?

[Matthias Krack]

Dear Enlong Liu,

the output generated with cp2k-2.5.1-Linux-x86_64.ssmp is attached. There 
is no need for an installation. You just download the binary and run it. 
This should work just fine for small cases which can be run on a PC.

Matthias

On Wednesday, 25 June 2014 15:13:22 UTC+2, Enlong Liu wrote:
>
> 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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