[CP2K-user] [CP2K:18085] https://groups.google.com/g/cp2k

[Radmir Khisamov]

I'm sorry. I thought that the input files contain an error.

пятница, 25 ноября 2022 г. в 17:06:15 UTC+7, Matthias Krack: 

> The atomic coordinates are missing.
>
>  
>
> *From: *cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> Radmir Khisamov <quantumkhi... at gmail.com>
> *Date: *Friday, 25 November 2022 at 10:39
> *To: *cp2k <cp... at googlegroups.com>
> *Subject: *Re: [CP2K:18083] https://groups.google.com/g/cp2k
>
> Hi
>
> I get such errors in various calculations. For example, in calculations 
> with hybrid and with meta-GGA functionals. At the same time optimizations 
> of organic molecules with light elements do not give the error. 
>
> пятница, 25 ноября 2022 г. в 15:55:37 UTC+7, Matthias Krack: 
>
> Hi
>
>  
>
> You have to provide a full input, preferentially as simple and small as 
> possible, which gives that error.
>
>  
>
> M.
>
>  
>
> *From: *cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> Radmir Khisamov <quantumkhi... at gmail.com>
> *Date: *Thursday, 24 November 2022 at 19:14
> *To: *cp2k <cp... at googlegroups.com>
> *Subject: *[CP2K:18077] https://groups.google.com/g/cp2k
>
> Hi, everyone!
>
> I am begginer at cp2k calculations. I am trying to optimize the geometries 
> of coordination compounds with Cu, Cl, P, N, S and H atoms. During 
> optimization, after the first SCF cycle, I get the CPASSERT error at 
> build_overlap_matrix_low routine. Can anyone suggest what I'm doing wrong?
>
>  
>
> *Input file part:*
>
>  
>
> &FORCE_EVAL
>  METHOD QS
>  &DFT
>    CHARGE 0
>    MULTIPLICITY 1
>   &QS
>    METHOD GPW ! default
>    EPS_DEFAULT 1.0E-12
>   &END QS
>   &MGRID
>    NGRIDS 4
>    CUTOFF 600
>    REL_CUTOFF 80
>   &END MGRID
>   &SCF
>    SCF_GUESS RESTART
>    EPS_SCF 1.0E-06
>    MAX_SCF 300
>    &OT
>     MINIMIZER DIIS
>     PRECONDITIONER FULL_SINGLE_INVERSE
>    &END
>    &OUTER_SCF
>     EPS_SCF 1.0E-7
>     MAX_SCF 10
>    &END
>    &PRINT
>      &RESTART ON
>      &END RESTART
>   &END SCF
>   &XC
>    &XC_FUNCTIONAL 
>      &MGGA_XC_B97M_V T
>      &END
>    &END XC_FUNCTIONAL
>    &VDW_POTENTIAL
>     POTENTIAL_TYPE NON_LOCAL
>      &NON_LOCAL
>        TYPE RVV10
>        KERNEL_FILE_NAME rVV10_kernel_table.dat
>      &END NON_LOCAL 
>    &END VDW_POTENTIAL
>   &END XC
>  &END DFT
>  &SUBSYS
>
>  
>
> *Error:*
>
>
>  *******************************************************************************
>  *   ___                                                                   
>     *
>  *  /   \                                                                 
>      *
>  * [ABORT]                                                                 
>     *
>  *  \___/                             CPASSERT failed                     
>      *
>  *    |                                                                   
>      *
>  *  O/|                                                                   
>      *
>  * /| |                                                                   
>      *
>  * / \                                                       
>  qs_overlap.F:415 *
>
>  *******************************************************************************
>
>
>  ===== Routine Calling Stack ===== 
>
>             8 build_overlap_matrix_low
>             7 build_core_hamiltonian_matrix_forces
>             6 qs_forces
>             5 cp_eval_at
>             4 cp_opt_gopt_step
>             3 geoopt_lbfgs
>             2 cp_geo_opt
>             1 CP2K
>
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