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

[fa...@gmail.com]

Hi,

All meta-GGA functionals that are available in libxc should work for you 
(https://www.tddft.org/programs/libxc/functionals/libxc-5.1.0/).
If you have access to the trunk version of cp2k you can try R2SCAN which is 
a revised SCAN functional designed for improved SCF convergence, see doi:  10.1021/acs.jpclett.0c02405 
and  doi: 10.1021/acs.jpclett.0c03077
If you are stuck with an older version of cp2k (8.1 or older) you could 
give TPSS a try.

Cheers,
Fabian
On Tuesday, 9 February 2021 at 18:26:40 UTC+1 am... at gmail.com wrote:

> 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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>>
>>
>>
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