[CP2K-user] cutoff convergence problems

[hanno.... at kit.edu]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20181105/f3b32d23/attachment.htm>