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Re^6: Error: Fatal spin purity violation!

Pavlo Solntsev
pavlo.solntsev@gmail.com


Alex,

I got the message by doing SA-CASSCF over two doublet and quartet. Error has gone by switching to average over two doublets only. I will try to get this solution first and then will use it to add triplet states. If i get the same error i will let you know.

I already overwrote the output file. SO i need to repeat the calculations once again to reproduce the error.

Pavlo.




On Thu Jan 9 '14 3:48pm, Alex Granovsky wrote
---------------------------------------------
>Dear Pavlo,

>This can be quite a meaningful message, not just an artifact of some errors.

>To check this, I need your input file and the complete output file.

>All the best,
>Alex

>
>
>
>
>On Thu Jan 9 '14 6:30am, Pavlo Solntsev wrote
>---------------------------------------------
>>Alex,

>>I am using the latest version of FF and spin violation still here. SS-CASSCF/Aldet (pures=.t.) I may provide an additional information if needed. I am using  Firefly version 8.0.1, build number 8540  
>>iMPI over 12 CPUS.
>>
>>
>>
>> ..... DONE WITH CASSCF ORBITAL UPDATE .....

>>                         TIMING STATISTICS ON NODE 0:
>> CPU        TIME:   STEP =    201.47 ,  TOTAL =     1576.1 SECONDS (   26.3 MIN)
>> WALL CLOCK TIME:   STEP =    200.21 ,  TOTAL =     1578.8 SECONDS (   26.3 MIN)
>> CPU UTILIZATION:   STEP =    100.63%,  TOTAL =      99.83%

>> ITER    TOTAL ENERGY          DEL(E)    LAG.ASYMM.  SQCDF  MICIT   DAMP
>>   1   -4957.029816886   -4957.029816886  0.061125 8.769E-02  3   0.0000
>> Fatal:  spin purity violation!

>> ADDRESS 0xEFDB6C76 HAS INITIATED PROGRAM ABORT BECAUSE OF FATAL ERROR(S)

>>                         TIMING STATISTICS ON NODE 0:
>> CPU        TIME:   STEP =   1361.78 ,  TOTAL =     2937.9 SECONDS (   49.0 MIN)
>> WALL CLOCK TIME:   STEP =   1362.04 ,  TOTAL =     2940.8 SECONDS (   49.0 MIN)
>> CPU UTILIZATION:   STEP =     99.98%,  TOTAL =      99.90%

>>   178835094 WORDS OF    DYNAMIC MEMORY USED
>>     8279020 BYTES OF    HEAP MEMORY    USED,      210622 BYTES REMAIN IN USE
>> EXECUTION OF FIREFLY TERMINATED ABNORMALLY AT 20:07:35  8-JAN-2014    
>>


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