[CP2K-user] [CP2K:17582] Re: SIRIUS run-time error

[Gengxin Liu]

Dear Anton,
You are really a big help. Your advice really works! Sorry that I didn't 
check the e-mail these days.
Thanks sooooo much!

Sincerely,
Gengxin

在2022年8月29日星期一 UTC+8 19:58:39<a.v.koz... at gmail.com> 写道：

> 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
>>>>
>>>>

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