<div>Hello, I am trying to do BS calculation in Gd2 system but i got this error all the time. i have tried  &SCF</div>      SCF_GUESS ATOMIC<br />      EPS_SCF 1.0E-7<br />      MAX_SCF 1000<br />      CHOLESKY INVERSE<br />      ADDED_MOS 50<br />      &SMEAR ON<br />        METHOD FERMI_DIRAC<br />        ELECTRONIC_TEMPERATURE [K] 300<br />      &END SMEAR<br />      &DIAGONALIZATION<br />        ALGORITHM STANDARD<br />      &END DIAGONALIZATION<br />      &MIXING<br />        METHOD PULAY_MIXING<br />        PULAY_ALPHA 0.4<br />        NPULAY 8<br />      &END MIXING<br />    &END SCF<br /><div><b><br /></b></div><div><b>and</b>  &SCF</div>      SCF_GUESS ATOMIC<br />      EPS_SCF 1.0E-5<br />      MAX_SCF 1000<br />      CHOLESKY INVERSE<br />      LEVEL_SHIFT 0.2<br />      ADDED_MOS 50<br />      &SMEAR ON<br />        METHOD FERMI_DIRAC<br />        ELECTRONIC_TEMPERATURE [K] 500<br />      &END SMEAR<br />      &DIAGONALIZATION<br />        ALGORITHM STANDARD<br />      &END DIAGONALIZATION<br />      &MIXING<br />        METHOD BROYDEN_MIXING<br />        ALPHA 0.4<br />        NBROYDEN 8<br />      &END MIXING<br />    &END SCF.  But I got the same error. Can anyone please suggest me some scf convergence tips.<br /><div><br /></div><div><br /></div> SCF WAVEFUNCTION OPTIMIZATION<br /><br />  Step     Update method      Time    Convergence         Total energy    Change<br />  ------------------------------------------------------------------------------<br /><br /> *******************************************************************************<br /> *   ___                                                                       *<br /> *  /   \                                                                      *<br /> * [ABORT]                                                                     *<br /> *  \___/                KS energy is an abnormal value (NaN/Inf).             *<br /> *    |                                                                        *<br /> *  O/|                                                                        *<br /> * /| |                                                                        *<br /> * / \                                                     qs_ks_methods.F:889 *<br /> *******************************************************************************<br />
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