Energy units and PBC

[Fahimeh Baftizadeh]

Dear David,

Thanks. now works and it prints with more details. now I come back to the 
first question. I wanted to check whether it is considering the system with 
periodicity. in the output file the only thing that contains "periodic" 
word is:


 REQUESTED STRUCTURE DATA


 SUBCELL GRID  INFO FOR THE NONBONDED NEIGHBOR LISTS

    NUMBER OF SUBCELLS             ::                         7         5   
      3
    NUMBER OF PERIODIC      IMAGES ::                   1         1         
1
    NUMBER OF INTERACTING SUBCELLS ::              2         2         2

I also searched for XYZ or PBC keyword but i see no information about that. 
I am missing something?

Thanks
Fahimeh



On Friday, August 2, 2013 7:16:06 PM UTC-4, David Stelter wrote:
>
> I use a slightly different input for the calculations I run, try this 
> input perhaps?
>
>  &GLOBAL
> ...  
>    PRINT_LEVEL HIGH
> &END GLOBAL
>
> Hopefully that helps!
>
>
> On Friday, August 2, 2013 3:13:35 PM UTC-4, Fahimeh Baftizadeh wrote:
>>
>> Hello everyone,
>>
>> I am doing MM calculation, performing GEO_OPT for crystal using an 
>> external force field. I kept the cell angles fixed and I let the cell 
>> vectores relax. I turned on the PBC both in CELL section and in the POISSON 
>> section. 
>>
>> I have two questions: 
>>
>> 1- I dont see in the output file any line which shows pbc is on! then how 
>> can I check it?
>>
>> 2- The total energy is written like : Total Energy               =       
>>   6.2164400456 ... what is the energy unit? sorry if it is a simple 
>> question :(
>>
>> Fahimeh
>>
>
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