<div dir="ltr"><div>Hello everyone,</div><div><br></div><div>What is the way to set the temperature during geometry optimization? Also, in the manual for CELL_OPT it says "<em>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." </em>but there is no section for setting the temperature (My system is a semiconductor).<br><em></em></div><div><em><br></em></div><div>I also used Fermi-Dirac smearing function with the following inputs but that gives me an error after one scf step <b>"KS energy is an abnormal value (NaN/Inf).".</b></div><div><br></div><div><br></div><div> SCF WAVEFUNCTION OPTIMIZATION<br><br>  Step     Update method      Time    Convergence         Total energy    Change<br>  ------------------------------------------------------------------------------<br>     1 P_Mix/Diag. 0.40E+00   30.0     1.31109320      -882.6554194381 -8.83E+02<br><br> *******************************************************************************<br> *   ___                                                                       *<br> *  /   \                                                                      *<br> * [ABORT]                                                                     *<br> *  \___/                KS energy is an abnormal value (NaN/Inf).             *<br> *    |                                                                        *<br> *  O/|                                                                        *<br> * /| |                                                                        *<br> * / \                                                     qs_ks_methods.F:866 *<br> *******************************************************************************<br><br></div><div><br></div><div><br></div><div>Can any one help me in this regard? Thanks in advance.</div><div><br></div><div>The smearing input section which provides the electronic temperature:</div><div><br></div><div>&SCF<br>      SCF_GUESS ATOMIC<br>      MAX_SCF 300<br>      EPS_SCF 1.0E-7<br>      ADDED_MOS 20<br>      &DIAGONALIZATION<br>         ALGORITHM STANDARD<br>         EPS_ADAPT 0.01<br>      &END DIAGONALIZATION<br>      &SMEAR ON<br>        METHOD FERMI_DIRAC<br>        ELECTRONIC_TEMPERATURE [K] 0<br>      &END<br>&END SCF<br><em></em></div></div>