Cut-off problrm

[simin pahlavi]

Dear Matteu,
Thank you very much for your quick answer,
I am not sure what did you mean by " Your set up is converged at the lowest 
setting you report",
 because after first few step with convergence I had a different energy in 
next cutoffs. 
but the result for lower cutoff is  as the following.
Can I ask where is the suitable cutoff is now? and why you say so?

 Grid cutoff vs total energy
# Date: Mon Apr 23 18:44:42 CEST 2018
# PWD: /u/nsaf/JOBS/Ad-Ml.1/Cutoff-test
# REL_CUTOFF = 60
# Cutoff (Ry) | Total Energy (Ha) | NG on grid 1 | NG on grid 2 | NG on 
grid 3 | NG on grid 4
  50.0                   -230.3665656028      88679   13322      48       0
 100.0                  -231.5201721496       69162   25725    7162       0
 150.0                   231.6333696411       66211   22468   13322      48
 200.0                  -231.6954662441       48271   28520   25210      48
 250.0                  -231.7211472373       45554   27891   28476     128
 300.0                  -231.7441677949       43072   26090   25725    7162
 350.0                  -231.7546966111       43072   23982   22834   12161
 400.0                   -231.7608341848      40587   25752   23501   12209
 450.0                   -231.7712553838       36594   29617   22468   13370
 500.0                   -231.7712553419        31682   21399   35598  
 13370
 550.0                   -231.7762288293       24651   26716   28756   21926
 600.0                   -231.7833659579        24651   23620   28520  
 25258

with best regards
Simin

On Monday, April 23, 2018 at 2:57:15 PM UTC+2, Matt W wrote:
>
> To see really clean convergence you need to turn off multigrids (set 
> ngrids 1).
>
> Your set up is converged at the lowest setting you report.
>
> We need a new tutorial on how to get happy pw settings.
>
> On Monday, April 23, 2018 at 11:38:03 AM UTC+1, simin pahlavi wrote:
>>
>> Dear aal,
>> Hello. 
>> I am trying to find a suitable cutoff for my DFT calculation on 
>> hydrocarbons according to the cp2k manual 
>> https://www.cp2k.org/howto:converging_cutoff. I appriciate any help in 
>> advance.
>> The results never converge  and the calculated output for  REL_CUTOFF = 
>> 60, is as following:
>>   
>> # Grid cutoff vs total energy
>> # Date: Fri Apr 20 20:39:04 CEST 2018
>> # PWD: /u/nsaf/JOBS/Ad-Ml.1/Cutoff-test
>> # REL_CUTOFF = 60
>> # Cutoff (Ry) | Total Energy (Ha) | NG on grid 1 | NG on grid 2 | NG on 
>> grid 3 | NG on grid 4
>>  800.0                   -231.7994673423      73445   28476     128      
>>  0
>>  850.0                   -231.7994673423       73445   28476     128      
>>  0
>>  900.0                   -231.8023753152       69162   25725    7162      
>>  0
>>  950.0                   -231.8023753152       69162   25725    7162      
>>  0
>> 1000.0                  -231.8065368280       69162   25725    7162      
>>  0
>> 1050.0                  -231.8065368280       69162   25725    7162      
>>  0
>> 1100.0                  -231.8065368280       67054   27833    7162      
>>  0
>> 1150.0                  -231.8129239556        67054   22834   12161      
>>  0
>> 1200.0                  -231.8129239556        67054   22834   12161      
>>  0
>> 1250.0                  -231.8129239556        67054   22834   12161      
>>  0
>> 1300.0                  -231.8129239556        66339   23501   12209      
>>  0
>> 1350.0                  -231.8129239556        66339   23501   12161      
>> 48
>> 1400.0                  -231.8148206637        66259   22420   13322      
>> 48
>> 1450.0                  -231.8148206637       66211   22468   13322      
>> 48
>> 1500.0                  -231.8148206637        66211   22468   13322      
>> 48
>> 1550.0                  -231.8158559068        63323   25356   13322      
>> 48
>> 1600.0                  -231.8175292623        57217   31462   13322      
>> 48
>>
>> ********************************************************************************
>> Also my input file is :
>>
>> ******************************************************************************
>> &GLOBAL
>>  PRINT_LEVEL MEDIUM
>> # WALLTIME 36:00:00  # changed
>>  PROJECT cuttoff-test
>>  RUN_TYPE ENERGY
>>  SEED 300
>> &END GLOBAL
>>
>>
>> &FORCE_EVAL
>>  METHOD Quickstep
>>  &DFT
>>   BASIS_SET_FILE_NAME ../data/BASIS_MOLOPT
>>   POTENTIAL_FILE_NAME ../data/GTH_POTENTIALS
>>     CHARGE 0
>>     MULTIPLICITY 1
>>     &MGRID
>>   NGRIDS 4
>>   CUTOFF LT_cutoff
>>   REL_CUTOFF LT_rel_cutoff
>>     &END
>>    &QS
>>       EPS_DEFAULT 1.0E-10
>>       WF_INTERPOLATION PS
>>       EXTRAPOLATION_ORDER 3
>>       METHOD GPW
>>     &END
>>
>>   &SCF
>>    SCF_GUESS ATOMIC
>>    EPS_SCF 5.e-7
>>    MAX_SCF 1
>>       &OT
>>         MINIMIZER DIIS
>>       &END OT
>>    &OUTER_SCF
>>     TYPE NONE
>>     OPTIMIZER NONE
>>     EPS_SCF 5.0E-7  
>>     MAX_SCF 1
>>    &END OUTER_SCF 
>>   &END SCF
>>
>>   &XC
>>    &XC_FUNCTIONAL PBE
>>    &END XC_FUNCTIONAL
>>    &XC_GRID
>>     XC_SMOOTH_RHO NN50
>>     XC_DERIV NN50_SMOOTH
>>    &END XC_GRID
>>    &VDW_POTENTIAL 
>>     DISPERSION_FUNCTIONAL PAIR_POTENTIAL
>>     &PAIR_POTENTIAL
>>      TYPE DFTD3
>>      PARAMETER_FILE_NAME ../data/dftd3.dat
>>      REFERENCE_FUNCTIONAL PBE
>>      CALCULATE_C9_TERM TRUE
>>      REFERENCE_C9_TERM TRUE
>>      LONG_RANGE_CORRECTION TRUE
>>      VERBOSE_OUTPUT TRUE
>>      R_CUTOFF 15.0
>>     &END PAIR_POTENTIAL 
>>    &END VDW_POTENTIAL
>>   &END XC
>>  &END DFT
>>
>>  &SUBSYS
>>   &CELL
>>    ABC 16.0 16.0 16.0
>>    PERIODIC XYZ
>>   &END CELL
>>
>>     &KIND H
>>       BASIS_SET DZVP-MOLOPT-SR-GTH-q1
>>       POTENTIAL GTH-PBE-q1
>>     &END
>>
>>     &KIND C
>>       BASIS_SET DZVP-MOLOPT-SR-GTH-q4
>>      POTENTIAL GTH-PBE-q4
>>     &END KIND
>>
>>
>>     &TOPOLOGY
>>       COORDINATE XYZ
>>       COORD_FILE_NAME ../data/structure 
>>       CONNECTIVITY OFF
>>     &END TOPOLOGY
>>  &END SUBSYS
>> &END FORCE_EVAL
>>
>>
>>
>>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180423/01079b2a/attachment.htm>