Energy units and PBC

[Fahimeh Baftizadeh]

Hi David,

I tried to put these lines to control the print

&GLOBAL
 &PRINT
  SECTION_PARAMETERS HIGH
 &END
&END

But i think due to the old vesion of cp2k, keyword print is unknown in 
GLOBAL section! How one could check in the older versions? I am using 
version 2.3! this is the error:

*****************************************************************************
 *** 17:41:16 ERRORL2 in input_parsing:section_vals_parse found an unknown 
***
 *** keyword SECTION_PARAMETERS in section PRINT                           
***
 *****************************************************************************

Fahimeh

On Friday, August 2, 2013 5:15:41 PM UTC-4, David Stelter wrote:
>
> Hi there,
>
> 1- Check to make sure your global print section is on high, it defaults to 
> medium which could not output some of the lost information you are looking 
> for.
> 2- The energy is output in Hartrees (atomic unit of energy)
>
> 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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