difference between task = 0 and task = 1

 

Brice KENGNI ZANGUIM - 2019-09-06

What is the difference in calculus when i use task = 0 and task = 1 ?

It seems to be the same for me, i don't see difference ! !

Can somebody help me ?

 

• • 
    

• 

  J. K. Dewhurst - 2019-09-12

  Hi Brice,

  task =0 is a ground state calculation starting from the atomic densities. task=1 restarts a ground state calculation from the density stored in the file STATE.OUT.

  Regards,
  Kay.

   

• • 
    

• 

  Brice KENGNI ZANGUIM - 2019-09-12

  Hello John and thank you for your answer.

  I have an additional qustion : Istask = 1 still valid if for exemple when i make a first calculation without applying electric/magnetic field and i want to start the calculation with a electric/magnetic field from the STATE.OUT file of no field calculation.

  More precisely can i use task = 1 with some physical variables that differ from the one use in the previous calculation that give the STATE.OUT file to be use ?

  Regards ,
  Brice

   

• • 
    

• 

  J. K. Dewhurst - 2019-09-12

  Yes: you can change anything except the number of atoms.

   

• • 
    

Brice KENGNI ZANGUIM - 2019-09-12

Ok
Thank for the answer.

Regards
Brice

 

https://sourceforge.net/p/elk/discussion/897820/thread/cb0c130639/