[CP2K-user] [CP2K:14674] SCAN_error: KS energy is an abnormal value (NaN/Inf).

[Amitava Banerjee]

Dear Prof. Hutter

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.
Is there any other meta-GGA in cp2k, which can calculate stress tensor with 
UKS/LSD?



On Thursday, February 4, 2021 at 5:24:46 AM UTC-7 jgh wrote:

> Hi
>
> the SCAN functional is notorious for bad convergence/stability.
> I would first try to set
> CUTOFF 800
> REL_CUTOFF 80
> If this doesn't work increase the cutoff further.
>
> I also don't have any experience with
> &XC_GRID
> XC_DERIV NN50_SMOOTH
> XC_SMOOTH_RHO NONE
> &END XC_GRID
> I would suggest not to use it without any thorough testing for
> the SCAN functional. The problem is that meta-functionals need
> consistent rho - grad.rho - tau, smoothing destroys this.
>
> regards
>
> Juerg Hutter
> --------------------------------------------------------------
> Juerg Hutter Phone : ++41 44 635 4491 <+41%2044%20635%2044%2091>
> Institut für Chemie C FAX : ++41 44 635 6838 <+41%2044%20635%2068%2038>
> Universität Zürich E-mail: h... at chem.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zürich, Switzerland
> ---------------------------------------------------------------
>
> -----c... at googlegroups.com wrote: -----
> To: "cp2k" <c... at googlegroups.com>
> From: "Amitava Banerjee" 
> Sent by: c... at googlegroups.com
> Date: 02/03/2021 04:33AM
> Subject: [CP2K:14674] SCAN_error: KS energy is an abnormal value (NaN/Inf).
>
> hi 
> I am using SCAN to optimize bulk metal and oxide systems with SCAN. 
> After completing 2 steps in the SCF wavefunction optimization, it gives 
> error 
>
>
> *******************************************************************************
> * ___ *
> * / \ *
> * [ABORT] *
> * \___/ KS energy is an abnormal value (NaN/Inf). *
> * | *
> * O/| *
> * /| | *
> * / \ qs_ks_methods.F:890 * 
> ******************************************************************************* 
>
>
> Input is here: &GLOBAL
> PROJECT_NAME Ni
> RUN_TYPE CELL_OPT
> PRINT_LEVEL LOW
> FLUSH_SHOULD_FLUSH .TRUE.
> &END GLOBAL
>
>
> &MOTION
> &CELL_OPT
> TYPE DIRECT_CELL_OPT
> MAX_DR 4.5E-04
> MAX_FORCE 1.0E-04
> RMS_DR 4.5E-04
> RMS_FORCE 4.5E-04
> MAX_ITER 200
> OPTIMIZER BFGS
> &END CELL_OPT
> &GEO_OPT
> OPTIMIZER BFGS
> &END GEO_OPT
> &END MOTION
>
>
> &FORCE_EVAL
> METHOD QS
> STRESS_TENSOR ANALYTICAL
>
>
> &DFT
> BASIS_SET_FILE_NAME BASIS_MOLOPT
> BASIS_SET_FILE_NAME BASIS_MOLOPT_UCL
> POTENTIAL_FILE_NAME GTH_POTENTIALS
> UKS
>
> &MGRID
> NGRIDS 5
> CUTOFF 400
> REL_CUTOFF 60
> &END MGRID
>
>
> &QS
> METHOD GPW ! to optimize the geometry the GPW method will be used
> &END QS
>
>
> &SCF
> MAX_SCF 400
> EPS_SCF 1.0E-6
> SCF_GUESS ATOMIC
> &DIAGONALIZATION ON
> &END DIAGONALIZATION
> &MIXING 
> ALPHA 0.1 
> &END MIXING 
> &SMEAR 
> METHOD FERMI_DIRAC 
> &END SMEAR
> &END SCF
>
>
> &XC
> &XC_FUNCTIONAL
> &LIBXC
> FUNCTIONAL MGGA_X_SCAN
> &END LIBXC
> &LIBXC
> FUNCTIONAL MGGA_C_SCAN
> &END LIBXC
> &END XC_FUNCTIONAL
> &XC_GRID
> XC_DERIV NN50_SMOOTH
> XC_SMOOTH_RHO NONE
> &END XC_GRID
>
>
> &vdW_POTENTIAL
> POTENTIAL_TYPE NON_LOCAL
> &NON_LOCAL
> TYPE RVV10
> PARAMETERS 15.7 0.0093
> KERNEL_FILE_NAME rVV10_kernel_table.dat
> &END
> &END vdW_POTENTIAL
> &END XC
>
>
> &END DFT
>
>
> &SUBSYS
> &TOPOLOGY
> COORD_FILE_FORMAT xyz
> COORD_FILE_NAME NiNiO-pos-1.xyz
> &END TOPOLOGY
> &CELL
> PERIODIC XYZ ! we are considering the system periodic in the three 
> directions 
> ALPHA_BETA_GAMMA 90 90 90
> ABC 3.505798 3.505798 3.505798
> &END CELL
>
>
> &KIND Ni
> ELEMENT Ni
> BASIS_SET DZVP-MOLOPT-SR-GTH
> POTENTIAL GTH-PBE-q18 
> &END KIND
>
>
> &END SUBSYS
>
> &END FORCE_EVAL. 
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