[CP2K-user] [CP2K:10901] cutoff convergence problems

[hut... at chem.uzh.ch]

Hi

there is something fundamentally wrong with your results.
With your setting I get an energy for the water molecule of -17.157697 a.u.
Check you implementation and input file (why only 1 SCF iteration?).

regards

Juerg

--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: hanno.... at kit.edu
Sent by: cp... at googlegroups.com
Date: 11/05/2018 04:55PM
Subject: [CP2K:10901] cutoff convergence problems

  Dear cp2k users,
   
  For a convergence study of the cutoff/rel cutoff I wrote the input attached to this post. When running I face two challenges: independent of the system under investigation (for e.g. a single water molecule or single Si atom) there is an enormous jump in the total energy, when increasing the cutoff from 249 to 250 (for e.g. H2O -30.83018512 a.u. to 0.160674035 a.u. or for single Si from -8.282002659 a.u. to 0.428439103 a.u.). In addition, an increase of the cutoff to 350 or higher produces a segmentation fault. The input and the xyz file for the water example and the segmentation error report are printed at the bottom. The calculations were performed with CP2K version 6.1 on 16 parallelized Intel(R) Xeon(R) E5-2630 v4 @ 2.20GHz CPUs.

 
  All ideas and suggestions concerning these observations are welcome. Thanks for your help in advance.


  Hanno Schütz
  PhD student
  HIU-Helmholtz Institute Ulm
   
  --------------------------------------------------------------------------------------------------------------------------------------
  Input file
  --------------------------------------------------------------------------------------------------------------------------------------
   
  !Defines filename of geometry input file in xyz format.If not in same folder use complete path.
  !Be carefull input must only contain element symbol x y z, no additional text or characters.
  @SET COORD_INP '~/cp2k/H2O_cutoff_test_16np/H2O_test.xyz'
   
  !Sets Base set for DFT
  @SET BASE DZVP-GTH
   
  !Sets effective core potential for DFT
  @SET POT GTH-BLYP
   
  &GLOBAL 
    PROJECT H2O_CUTOFF_16np_r40_249
    RUN_TYPE ENERGY 
    PRINT_LEVEL MEDIUM 
  &END GLOBAL 
  &FORCE_EVAL 
    &DFT 
      BASIS_SET_FILE_NAME ~/cp2k/BASIS_SETS
      POTENTIAL_FILE_NAME ~/cp2k/POTENTIALS 
      &MGRID 
        CUTOFF 249 
        REL_CUTOFF 40 
        NGRIDS 4 
      &END 
      &SCF 
        SCF_GUESS ATOMIC 
        MAX_SCF 1 
        &OT 
          MINIMIZER DIIS 
          PRECONDITIONER FULL_SINGLE_INVERSE 
        &END 
      &END   
      &XC 
        &XC_FUNCTIONAL BLYP 
        &END 
        &XC_GRID 
          XC_DERIV NN10_SMOOTH 
          XC_SMOOTH_RHO NN10 
        &END 
      &END 
    &END 
    &SUBSYS 
      &CELL 
        ABC 21.069647 21.069647 21.069647
      &END 
      &COORD
       @INCLUDE ${COORD_INP}
      &END 
      &KIND H
        BASIS_SET ${BASE}
        POTENTIAL ${POT}-q1
      &END
      &KIND C
        BASIS_SET ${BASE}
       POTENTIAL ${POT}-q4
      &END
          &KIND N
           BASIS_SET ${BASE}
           POTENTIAL ${POT}-q5
           &END
      &KIND O
        BASIS_SET ${BASE}
        POTENTIAL ${POT}-q6
      &END
      &KIND F
       BASIS_SET ${BASE}
       POTENTIAL ${POT}-q7
      &END
      &KIND S
       BASIS_SET ${BASE}
       POTENTIAL ${POT}-q6
      &END
    &END 
  &END 
   
   
   
   
   
   
  --------------------------------------------------------------------------------------------------------------------------------------
  xyz water
  --------------------------------------------------------------------------------------------------------------------------------------
  O         -1.59084        1.93421        0.01717
  H         -0.60151        1.90292       -0.01212
  H         -1.88020        1.24282       -0.63002
   
   
  --------------------------------------------------------------------------------------------------------------------------------------
  Segmentation fault for each CPU
  --------------------------------------------------------------------------------------------------------------------------------------
  forrtl: severe (174): SIGSEGV, segmentation fault occurred
  Image                   PC                                          Routine                Line                       Source
  cp2k.popt           00000000075BAA41        Unknown           Unknown            Unknown
  cp2k.popt           00000000075B8B7B         Unknown           Unknown            Unknown
  cp2k.popt           0000000007572EE4         Unknown           Unknown            Unknown
  cp2k.popt           0000000007572CF6         Unknown           Unknown            Unknown
  cp2k.popt           0000000007511129         Unknown           Unknown            Unknown
  cp2k.popt           0000000007519136         Unknown           Unknown            Unknown
  libpthread-2.22.s             00007F6232995C10         Unknown            Unknown           Unknown
  cp2k.popt           00000000023D96B4        pw_poisson_method    300         pw_poisson_methods.F
  cp2k.popt           0000000000A3D0E5       qs_ks_methods_mp_    435         qs_ks_methods.F
  cp2k.popt           0000000000A3BAEB        qs_ks_methods_mp_    1204      qs_ks_methods.F
  cp2k.popt           000000000157DD50        qs_scf_mp_init_sc          747         qs_scf.F
  cp2k.popt           00000000015784BE         qs_scf_mp_scf_env       421         qs_scf.F
  cp2k.popt           000000000156E540         qs_scf_mp_scf_               231         qs_scf.F
  cp2k.popt           00000000012087B9         qs_energy_mp_qs_e     86           qs_energy.F
  cp2k.popt           00000000013551B1         qs_force_mp_qs_ca      115         qs_force.F
  cp2k.popt           00000000010B00DA        force_env_methods      242         force_env_methods.F
  cp2k.popt           0000000000411F7C         cp2k_runs_mp_run_     323         cp2k_runs.F
  cp2k.popt           0000000000408B14         MAIN__              281         cp2k.F
  cp2k.popt           000000000040781E         Unknown           Unknown            Unknown
  libc-2.22.so         00007F6230E3E725          __libc_start_main           Unknown           Unknown
  cp2k.popt           0000000000407729         Unknown           Unknown            Unknown
    
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