[CP2K-user] [CP2K:22354] Error in BS calculation: KS energy is an abnornal value

['Parismita Borgohain' via cp2k]

Hello, I am trying to do BS calculation in Gd2 system but i got this error 
all the time. i have tried  &SCF
      SCF_GUESS ATOMIC
      EPS_SCF 1.0E-7
      MAX_SCF 1000
      CHOLESKY INVERSE
      ADDED_MOS 50
      &SMEAR ON
        METHOD FERMI_DIRAC
        ELECTRONIC_TEMPERATURE [K] 300
      &END SMEAR
      &DIAGONALIZATION
        ALGORITHM STANDARD
      &END DIAGONALIZATION
      &MIXING
        METHOD PULAY_MIXING
        PULAY_ALPHA 0.4
        NPULAY 8
      &END MIXING
    &END SCF

*and*  &SCF
      SCF_GUESS ATOMIC
      EPS_SCF 1.0E-5
      MAX_SCF 1000
      CHOLESKY INVERSE
      LEVEL_SHIFT 0.2
      ADDED_MOS 50
      &SMEAR ON
        METHOD FERMI_DIRAC
        ELECTRONIC_TEMPERATURE [K] 500
      &END SMEAR
      &DIAGONALIZATION
        ALGORITHM STANDARD
      &END DIAGONALIZATION
      &MIXING
        METHOD BROYDEN_MIXING
        ALPHA 0.4
        NBROYDEN 8
      &END MIXING
    &END SCF.  But I got the same error. Can anyone please suggest me some 
scf convergence tips.


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy   
 Change
  
------------------------------------------------------------------------------

 *******************************************************************************
 *   ___                                                                   
    *
 *  /   \                                                                   
   *
 * [ABORT]                                                                 
    *
 *  \___/                KS energy is an abnormal value (NaN/Inf).         
    *
 *    |                                                                     
   *
 *  O/|                                                                     
   *
 * /| |                                                                     
   *
 * / \                                                     
qs_ks_methods.F:889 *
 *******************************************************************************

-- 


Disclaimer:- This footer text is to convey that this email is sent by one 
of the users of IITH. So, do not mark it as SPAM.

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/bbeb3025-1a57-416b-aa2f-e8dff83cd40en%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20260729/3b04dd31/attachment.htm>