[CP2K-user] [CP2K:17573] Re: SIRIUS run-time error

[Anton Kozhevnikov]

Dear Gengxin!

try to use

SMEARING_WIDTH 0.01
NUM_MAG_DIMS 0

Rationale: smearing can't be zero, and sufficiently small value will give 
the correct occupancy. CH4 is not magnetic, so non-spin polarized 
calculation should be enough.

With kind regards,
Anton.

On Monday, August 29, 2022 at 10:23:27 AM UTC+2 gengxi... at gmail.com wrote:

>
> Of course, thanks so much for your reply. I download the input file from 
> dcccc <https://github.com/dcccc>/*Plane_Wave_DFT 
> <https://github.com/dcccc/Plane_Wave_DFT> *example and the 
> pseudopotential is GTH. It is just a very simple test structure CH4.
>
> &FORCE_EVAL
>   METHOD SIRIUS
>   &PW_DFT
>     &CONTROL
>        PROCESSING_UNIT cpu
>        STD_EVP_SOLVER_NAME lapack
>        GEN_EVP_SOLVER_NAME lapack
>        VERBOSITY 1
>        CYCLIC_BLOCK_SIZE 32
>     &END CONTROL
>     &PARAMETERS
>        ELECTRONIC_STRUCTURE_METHOD  pseudopotential
>        SMEARING_WIDTH 0.00
>        NUM_MAG_DIMS 3
>        SO_CORRECTION false
>        GK_CUTOFF 5.47722557
>        PW_CUTOFF 10.95445115
>        ENERGY_TOL 1e-10
>        DENSITY_TOL 1e-8
>        NUM_DFT_ITER 100
>        NGRIDK 1 1 1
>     &END PARAMETERS
>     &ITERATIVE_SOLVER
>        ENERGY_TOLERANCE 1e-5
>        NUM_STEPS 200
>        SUBSPACE_SIZE 4
>        TYPE davidson
>        CONVERGE_BY_ENERGY 1
>     &END ITERATIVE_SOLVER
>     &MIXER
>        TYPE BROYDEN2
>        MAX_HISTORY 8
>        BETA 0.6
>   &END MIXER
>   &END PW_DFT
>     &DFT
>       &XC
>          &XC_FUNCTIONAL
>             &LDA_C_XALPHA  
>                SCALE       1.0
>                ALPHA      0.66666666666
>             &END LDA_C_XALPHA
>
>          &END XC_FUNCTIONAL
>       &END XC
>     &END DFT
>
>   &SUBSYS
>     &CELL
>       A [bohr] 16.0 0.0 0.0
>       B [bohr] 0.0 16.0 0.0
>       C [bohr] 0.0 0.0 16.0      
>       
>     &END CELL
>     &COORD
>       SCALED
> C      0.4570010622     0.5063128759 <(506)%20312-8759>      0.5247731384 
> <(524)%20773-1384> 
> H      0.5859984945 <(585)%20998-4945>     0.5063140570 <(506)%20314-0570> 
>      0.5247731384 <(524)%20773-1384> 
> H      0.4140027055     0.3952430396      0.5743205773 <(574)%20320-5773> 
> H      0.4140027055     0.5189397899 <(518)%20939-7899>      0.4038105856 
> <(403)%20810-5856> 
> H      0.4140015244     0.6047569793 <(604)%20756-9793>      0.5961894333 
>     &END COORD
>     &KIND C
>       POTENTIAL GTH-PBE-q4      
>     &END KIND
>     &KIND H
>       POTENTIAL GTH-PBE-q1      
>     &END KIND
>   &END SUBSYS
> &END FORCE_EVAL
> &GLOBAL
>   PROJECT Gold
>   PRINT_LEVEL MEDIUM
>   RUN_TYPE ENERGY
> &END GLOBAL
> 在2022年8月29日星期一 UTC+8 16:16:02<a.v.koz... at gmail.com> 写道：
>
>> Dear Gengxin!
>> Can you share your input file and pseudopotentials?
>>
>> With kind regards,
>> Anton.
>> On Monday, August 29, 2022 at 9:12:47 AM UTC+2 gengxi... at gmail.com wrote:
>>
>>> Dear all,
>>> I have installed cp2k with SIRIUS successfully and complied with no 
>>> error. But when I run cp2k with SIRIUS, it will bring the error shown in 
>>> the title. I used toolchain to install all the dependencies and I also used 
>>> docker to pull cp2k. The error is all the same. Has someone met the same 
>>> error? Can someone help me? 
>>> Thanks sincerely!
>>>
>>> Sincerely,
>>> Gengxin
>>>
>>>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/c203ccfe-f34c-4611-af90-e9c134888b65n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220829/59d629be/attachment-0001.htm>