[CP2K-user] How to perfom zero temperature geometry optimization

[Mohammad Shakiba]

Hello everyone,

What is the way to set the temperature during geometry optimization? Also, 
in the manual for CELL_OPT it says "*This section sets the environment for 
the optimization of the simulation cell. Two possible schemes are 
available: (1) Zero temperature optimization; (2) Finite temperature 
optimization." *but there is no section for setting the temperature (My 
system is a semiconductor).

I also used Fermi-Dirac smearing function with the following inputs but 
that gives me an error after one scf step *"KS energy is an abnormal value 
(NaN/Inf).".*


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    
Change
  
------------------------------------------------------------------------------
     1 P_Mix/Diag. 0.40E+00   30.0     1.31109320      -882.6554194381 
-8.83E+02

 *******************************************************************************
 *   
___                                                                       *
 *  /   
\                                                                      *
 * 
[ABORT]                                                                     
*
 *  \___/                KS energy is an abnormal value 
(NaN/Inf).             *
 *    
|                                                                        *
 *  
O/|                                                                        *
 * /| 
|                                                                        *
 * / \                                                     
qs_ks_methods.F:866 *
 *******************************************************************************



Can any one help me in this regard? Thanks in advance.

The smearing input section which provides the electronic temperature:

&SCF
      SCF_GUESS ATOMIC
      MAX_SCF 300
      EPS_SCF 1.0E-7
      ADDED_MOS 20
      &DIAGONALIZATION
         ALGORITHM STANDARD
         EPS_ADAPT 0.01
      &END DIAGONALIZATION
      &SMEAR ON
        METHOD FERMI_DIRAC
        ELECTRONIC_TEMPERATURE [K] 0
      &END
&END SCF
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