kpoint calculation error

Ziling Luo oliver... at gmail.com
Thu Sep 22 18:44:05 CEST 2016


Dear all, 

I am now try to do the kpint cell_opt calculation and I keep getting KS 
energy error. Here is errr:

 *******************************************************************************
 *   ___                                                                   
    *
 *  /   \                                                                   
   *
 * [ABORT]                                                                 
    *
 *  \___/                KS energy is an abnormal value (NaN/Inf).         
    *
 *    |                                                                     
   *
 *  O/|                                                                     
   *
 * /| |                                                                     
   *
 * / \                                                     
qs_ks_methods.F:785 *
 *******************************************************************************


 ===== Routine Calling Stack =====

            8 qs_ks_build_kohn_sham_matrix
            7 rebuild_ks_matrix
            6 qs_ks_update_qs_env_forces
            5 qs_forces
            4 cp_eval_at
            3 geoopt_bfgs
            2 cp_cell_opt
            1 CP2K

Any solutions?

Cheers, 
Ziling
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