SIRIUS run-time error

[Gengxin Liu]

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

[Anton Kozhevnikov]

Dear Gengxin!

Can you share your input file and pseudopotentials?

With kind regards,

Anton.

[Gengxin Liu]

Of course, thanks so much for your reply. I download the input file from 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      0.5247731384
H      0.5859984945     0.5063140570      0.5247731384
H      0.4140027055     0.3952430396      0.5743205773
H      0.4140027055     0.5189397899      0.4038105856
H      0.4140015244     0.6047569793      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

[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.

[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

[勇敢的斗士]

------------------ 原始邮件 ------------------

发件人: "cp2k" <gengxi...@gmail.com>;

发送时间: 2022年8月31日(星期三) 下午3:17

收件人: "cp2k"<cp...@googlegroups.com>;

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

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