<div>Dear Prof. Hutter</div><div><br></div><div>Thanks for your response. I have used cut off 800, 1000. Now, I am using 1200. With 800 and 1000, I did not have the previous error, but SCF did not converge. So I have increased the cutoff to 1200.</div><div>Is there any other meta-GGA in cp2k, which can calculate stress tensor with UKS/LSD?</div><div><br></div><div><br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, February 4, 2021 at 5:24:46 AM UTC-7 jgh wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi
<br>
<br>the SCAN functional is notorious for bad convergence/stability.
<br>I would first try to set
<br>CUTOFF  800
<br>REL_CUTOFF 80
<br>If this doesn't work increase the cutoff further.
<br>
<br>I also don't have any experience with
<br>       &XC_GRID
<br>         XC_DERIV NN50_SMOOTH
<br>         XC_SMOOTH_RHO NONE
<br>       &END XC_GRID
<br>I would suggest not to use it without any thorough testing for
<br>the SCAN functional. The problem is that meta-functionals need
<br>consistent rho - grad.rho - tau, smoothing destroys this.
<br>
<br>regards
<br>
<br>Juerg Hutter
<br>--------------------------------------------------------------
<br>Juerg Hutter                         Phone : <a href="tel:+41%2044%20635%2044%2091" value="+41446354491" target="_blank" rel="nofollow">++41 44 635 4491</a>
<br>Institut für Chemie C                FAX   : <a href="tel:+41%2044%20635%2068%2038" value="+41446356838" target="_blank" rel="nofollow">++41 44 635 6838</a>
<br>Universität Zürich                   E-mail: <a href data-email-masked rel="nofollow">h...@chem.uzh.ch</a>
<br>Winterthurerstrasse 190
<br>CH-8057 Zürich, Switzerland
<br>---------------------------------------------------------------
<br>
<br>-----<a href data-email-masked rel="nofollow">c...@googlegroups.com</a> wrote: -----
<br>To: "cp2k" <<a href data-email-masked rel="nofollow">c...@googlegroups.com</a>>
<br>From: "Amitava Banerjee" 
<br>Sent by: <a href data-email-masked rel="nofollow">c...@googlegroups.com</a>
<br>Date: 02/03/2021 04:33AM
<br>Subject: [CP2K:14674] SCAN_error: KS energy is an abnormal value (NaN/Inf).
<br>
<br>hi 
<br>I am using SCAN to optimize bulk metal and oxide systems with SCAN. 
<br>After completing 2 steps in the SCF wavefunction optimization, it gives error 
<br>
<br>*******************************************************************************
<br> *   ___                                                                                                  *
<br> *  /   \                                                                                                    *
<br> * [ABORT]                                                                                            *
<br> *  \___/                KS energy is an abnormal value (NaN/Inf).              *
<br> *    |                                                                                                       *
<br> *  O/|                                                                                                     *
<br> * /| |                                                                                                       *
<br> * / \                                                     qs_ks_methods.F:890               * *******************************************************************************                    
<br>
<br>Input is here:      &GLOBAL
<br>  PROJECT_NAME Ni
<br>   RUN_TYPE CELL_OPT
<br>   PRINT_LEVEL LOW
<br>   FLUSH_SHOULD_FLUSH .TRUE.
<br> &END GLOBAL
<br> 
<br>
<br> &MOTION
<br>   &CELL_OPT
<br>     TYPE DIRECT_CELL_OPT
<br>                 MAX_DR 4.5E-04
<br>                 MAX_FORCE 1.0E-04
<br>                 RMS_DR 4.5E-04
<br>                 RMS_FORCE 4.5E-04
<br>         MAX_ITER 200
<br>         OPTIMIZER BFGS
<br>    &END CELL_OPT
<br>     &GEO_OPT
<br>     OPTIMIZER BFGS
<br>   &END GEO_OPT
<br> &END MOTION
<br> 
<br>
<br> &FORCE_EVAL
<br>   METHOD QS
<br>   STRESS_TENSOR ANALYTICAL
<br> 
<br>
<br>   &DFT
<br>     BASIS_SET_FILE_NAME  BASIS_MOLOPT
<br>     BASIS_SET_FILE_NAME  BASIS_MOLOPT_UCL
<br>     POTENTIAL_FILE_NAME  GTH_POTENTIALS
<br>     UKS
<br>     
<br>     &MGRID
<br>       NGRIDS 5
<br>       CUTOFF 400
<br>       REL_CUTOFF 60
<br>     &END MGRID
<br> 
<br>
<br>     &QS
<br>       METHOD GPW ! to optimize the geometry the GPW method will be used
<br>     &END QS
<br> 
<br>
<br>     &SCF
<br>       MAX_SCF 400
<br>       EPS_SCF 1.0E-6
<br>       SCF_GUESS ATOMIC
<br>             &DIAGONALIZATION  ON
<br>       &END DIAGONALIZATION
<br>       &MIXING 
<br>         ALPHA 0.1 
<br>         &END MIXING 
<br>         &SMEAR 
<br>         METHOD FERMI_DIRAC 
<br>         &END SMEAR
<br>    &END SCF
<br> 
<br>
<br>         &XC
<br>         &XC_FUNCTIONAL
<br>         &LIBXC
<br>           FUNCTIONAL MGGA_X_SCAN
<br>         &END LIBXC
<br>         &LIBXC
<br>           FUNCTIONAL MGGA_C_SCAN
<br>         &END LIBXC
<br>       &END XC_FUNCTIONAL
<br>       &XC_GRID
<br>         XC_DERIV NN50_SMOOTH
<br>         XC_SMOOTH_RHO NONE
<br>       &END XC_GRID
<br> 
<br>
<br>       &vdW_POTENTIAL
<br>          POTENTIAL_TYPE NON_LOCAL
<br>          &NON_LOCAL
<br>               TYPE RVV10
<br>               PARAMETERS 15.7 0.0093
<br>               KERNEL_FILE_NAME rVV10_kernel_table.dat
<br>          &END
<br>       &END vdW_POTENTIAL
<br>    &END XC
<br> 
<br>
<br>   &END DFT
<br> 
<br>
<br>   &SUBSYS
<br>     &TOPOLOGY
<br>       COORD_FILE_FORMAT xyz
<br>       COORD_FILE_NAME  NiNiO-pos-1.xyz
<br>     &END TOPOLOGY
<br>     &CELL
<br>       PERIODIC XYZ  ! we are considering the system periodic in the three directions 
<br>       ALPHA_BETA_GAMMA 90 90 90
<br>       ABC 3.505798 3.505798 3.505798
<br>     &END CELL
<br> 
<br>
<br>     &KIND Ni
<br>       ELEMENT Ni
<br>       BASIS_SET DZVP-MOLOPT-SR-GTH
<br>       POTENTIAL GTH-PBE-q18 
<br>     &END KIND
<br> 
<br>
<br>   &END SUBSYS
<br> 
<br>&END FORCE_EVAL.   
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<br></blockquote></div>