<div>Hello Matthias,</div><div><br></div><div>Your suggestion seems to have done the trick. This hasn't caused me any problems for the other system i described, but thinking about it now, the distribution of atoms there is such that the tight eps convergence for overlap elements is not so much of an issue. Thank you for your help.</div><div><br></div><div>Best regards,</div><div>Martin<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, October 16, 2020 at 9:13:20 AM UTC+1 Matthias Krack wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">





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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">Hi Martin<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">The timings for the core Hamiltonian forces, especially the nonlocal PP part (pnnl), are quite large in the MD run. This is most likely due to the tight EPS_PGF_ORB
 parameter (1.0E-18). Remove that parameter in the MD input and just rely on EPS_DEFAULT like in the CEL_OPT run. The *_CUTOFF parameters in the &XC section are also dispensable.<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">HTH<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">Matthias<u></u><u></u></span></p></div></div><div lang="EN-US" link="blue" vlink="purple"><div>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"><u></u> <u></u></span></p>
<p class="MsoNormal"><b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif">From:</span></b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif"> <a href data-email-masked rel="nofollow">c...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">c...@googlegroups.com</a>>
<b>On Behalf Of </b><a href data-email-masked rel="nofollow">mar...@gmail.com</a><br>
<b>Sent:</b> Freitag, 16. Oktober 2020 09:55<br>
<b>To:</b> cp2k <<a href data-email-masked rel="nofollow">c...@googlegroups.com</a>><br>
<b>Subject:</b> Re: [CP2K:14065] Force calculation in CELL_OPT vs MD<u></u><u></u></span></p>
<p class="MsoNormal"><u></u> <u></u></p>
<div>
<p class="MsoNormal">Hello,<u></u><u></u></p>
</div>
<div>
<p class="MsoNormal"><u></u> <u></u></p>
</div>
<div>
<p class="MsoNormal">Below are the inputs and timings for the cell opt and 20 subsequent md steps:<u></u><u></u></p>
</div>
<div>
<p class="MsoNormal"><u></u> <u></u></p>
</div>
<div>
<p class="MsoNormal"><b>CELL_OPT:</b><u></u><u></u></p>
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<div>
<p class="MsoNormal">&GLOBAL<br>
    PROJECT uio66-half<br>
    RUN_TYPE CELL_OPT<br>
    PRINT_LEVEL LOW<br>
&END GLOBAL<br>
&FORCE_EVAL<br>
    METHOD QS<br>
    &SUBSYS<br>
        &CELL<br>
            ABC 14.8 14.8 20.910<br>
            ALPHA_BETA_GAMMA 90 90 90<br>
        &END CELL<br>
        &TOPOLOGY<br>
            COORD_FILE_FORMAT CIF<br>
            COORD_FILE_NAME uio66-pristine-half-cell.cif<br>
        &END TOPOLOGY<br>
        &KIND O<br>
            BASIS_SET DZVP-MOLOPT-GTH<br>
            POTENTIAL GTH-PBE-q6<br>
        &END KIND<br>
        &KIND Zr<br>
            BASIS_SET DZVP-MOLOPT-SR-GTH<br>
            POTENTIAL GTH-PBE-q12<br>
        &END KIND<br>
        &KIND C<br>
            BASIS_SET DZVP-MOLOPT-GTH<br>
            POTENTIAL GTH-PBE-q4<br>
        &END KIND<br>
        &KIND H<br>
            BASIS_SET DZVP-MOLOPT-GTH<br>
            POTENTIAL GTH-PBE-q1<br>
        &END KIND<br>
    &END SUBSYS<br>
    &DFT<br>
        BASIS_SET_FILE_NAME BASIS_MOLOPT<br>
        POTENTIAL_FILE_NAME GTH_POTENTIALS<br>
        &QS<br>
            EPS_DEFAULT 1.0E-12<br>
        &END QS<br>
        &MGRID<br>
            CUTOFF 600<br>
            NGRIDS 5<br>
            REL_CUTOFF 50<br>
        &END MGRID<br>
        &SCF<br>
            SCF_GUESS ATOMIC<br>
            EPS_SCF 1.0E-08<br>
            MAX_SCF 30<br>
            &OT<br>
                MINIMIZER DIIS<br>
                                PRECONDITIONER FULL_KINETIC<br>
                LINESEARCH 2PNT<br>
                        &END OT<br>
            &OUTER_SCF<br>
                EPS_SCF 1.0E-08<br>
                MAX_SCF 25<br>
            &END OUTER_SCF<br>
        &END SCF<br>
        &XC<br>
            &XC_FUNCTIONAL PBE<br>
            &END XC_FUNCTIONAL<br>
            &vdW_POTENTIAL<br>
                DISPERSION_FUNCTIONAL PAIR_POTENTIAL<br>
                &PAIR_POTENTIAL<br>
                    TYPE DFTD3<br>
                    CALCULATE_C9_TERM TRUE<br>
                    PARAMETER_FILE_NAME dftd3.dat<br>
                    REFERENCE_FUNCTIONAL PBE<br>
                &END PAIR_POTENTIAL<br>
            &END vdW_POTENTIAL<br>
        &END XC<br>
    &END DFT<br>
    STRESS_TENSOR ANALYTICAL<br>
&END FORCE_EVAL<br>
&MOTION<br>
    &CELL_OPT<br>
                KEEP_ANGLES TRUE<br>
        TYPE DIRECT_CELL_OPT<br>
                MAX_DR 4.5E-04<br>
                MAX_FORCE 1.0E-04<br>
                RMS_DR 4.5E-04<br>
                RMS_FORCE 4.5E-04<br>
        MAX_ITER 400<br>
        OPTIMIZER BFGS<br>
    &END CELL_OPT<br>
&END MOTION<u></u><u></u></p>
</div>
<div>
<p class="MsoNormal"><u></u> <u></u></p>
</div>
<div>
<p class="MsoNormal"><b>MD</b><u></u><u></u></p>
</div>
<div>
<p class="MsoNormal">&GLOBAL<br>
   PRINT_LEVEL  LOW<br>
   PROJECT_NAME uio66-defect-md<br>
   RUN_TYPE  MD<br>
 &END GLOBAL<br>
 &MOTION<br>
   &MD<br>
     ENSEMBLE  NVT<br>
     STEPS  20<br>
     TIMESTEP     4.9999999999999989E-01<br>
     STEP_START_VAL  20<br>
     TIME_START_VAL     1.0000000000000002E+01<br>
     ECONS_START_VAL    -2.2805855491897287E+03<br>
     TEMPERATURE     3.0000000000000000E+02<br>
     &THERMOSTAT<br>
       TYPE  CSVR<br>
       &CSVR<br>
         TIMECON     9.9999999999999978E-01<br>
         &THERMOSTAT_ENERGY<br>
              -3.1503507886676752E-01<br>
         &END THERMOSTAT_ENERGY<br>
         &RNG_INIT<br>
Wiener process for Thermostat # 1        1 F T F  -5.2769235486593846E-01        1600409560.0         760341491.0        3744745813.0        3560625215.0         548769459.0        3217800586.0             12345.0             12345.0             12345.0            
 12345.0             12345.0             12345.0             12345.0             12345.0             12345.0             12345.0             12345.0             12345.0<br>
         &END RNG_INIT<br>
       &END CSVR<br>
     &END THERMOSTAT<br>
     &AVERAGES  T<br>
       &RESTART_AVERAGES<br>
         ITIMES_START  1<br>
         AVECPU     9.3657589755114145E+01<br>
         AVEHUGONIOT     0.0000000000000000E+00<br>
         AVETEMP_BARO     0.0000000000000000E+00<br>
         AVEPOT    -2.1740421539898202E+03<br>
         AVEKIN     3.2332755503992078E-01<br>
         AVETEMP     2.9984917723950269E+02<br>
         AVEKIN_QM     0.0000000000000000E+00<br>
         AVETEMP_QM     0.0000000000000000E+00<br>
         AVEVOL     3.0842651782127203E+04<br>
         AVECELL_A     2.7971726218973288E+01<br>
         AVECELL_B     2.7971726218973288E+01<br>
         AVECELL_C     3.9419687131994479E+01<br>
         AVEALPHA     9.0000000000000000E+01<br>
         AVEBETA     9.0000000000000000E+01<br>
         AVEGAMMA     9.0000000000000000E+01<br>
         AVE_ECONS     1.4016569135616819E+05<br>
         AVE_PRESS    -1.6562449007126843E+03<br>
         AVE_PXX    -3.4950333563135082E+03<br>
       &END RESTART_AVERAGES<br>
     &END AVERAGES<br>
   &END MD<br>
   &PRINT<br>
     &TRAJECTORY  SILENT<br>
       &EACH<br>
         MD  1<br>
       &END EACH<br>
     &END TRAJECTORY<br>
     &VELOCITIES  SILENT<br>
       &EACH<br>
         MD  500<br>
       &END EACH<br>
     &END VELOCITIES<br>
     &RESTART  SILENT<br>
       &EACH<br>
         MD  1<br>
       &END EACH<br>
     &END RESTART<br>
     &RESTART_HISTORY  SILENT<br>
       &EACH<br>
         MD  50<br>
       &END EACH<br>
     &END RESTART_HISTORY<br>
   &END PRINT<br>
 &END MOTION<br>
 &FORCE_EVAL<br>
   METHOD  QS<br>
   STRESS_TENSOR  ANALYTICAL<br>
   &DFT<br>
     BASIS_SET_FILE_NAME BASIS_MOLOPT<br>
     POTENTIAL_FILE_NAME POTENTIAL<br>
     &SCF<br>
       MAX_SCF  30<br>
       EPS_SCF     1.0000000000000000E-08<br>
       SCF_GUESS  RESTART<br>
       &OT  T<br>
         MINIMIZER  DIIS<br>
         LINESEARCH  2PNT<br>
         PRECONDITIONER  FULL_ALL<br>
       &END OT<br>
       &OUTER_SCF  T<br>
         EPS_SCF     1.0000000000000000E-08<br>
         MAX_SCF  100<br>
       &END OUTER_SCF<br>
     &END SCF<br>
     &QS<br>
       EPS_DEFAULT     1.0000000000000002E-12<br>
       EPS_PGF_ORB     1.0000000000000001E-18<br>
     &END QS<br>
     &MGRID<br>
       NGRIDS  5<br>
       CUTOFF     6.0000000000000000E+02<br>
       REL_CUTOFF     5.0000000000000000E+01<br>
     &END MGRID<br>
     &XC<br>
       DENSITY_CUTOFF     1.0000000000000000E-10<br>
       GRADIENT_CUTOFF     1.0000000000000000E-10<br>
       TAU_CUTOFF     1.0000000000000000E-10<br>
       &XC_FUNCTIONAL  NO_SHORTCUT<br>
         &PBE  T<br>
         &END PBE<br>
       &END XC_FUNCTIONAL<br>
       &VDW_POTENTIAL<br>
         POTENTIAL_TYPE  PAIR_POTENTIAL<br>
         &PAIR_POTENTIAL<br>
           TYPE  DFTD3<br>
           PARAMETER_FILE_NAME dftd3.dat<br>
           REFERENCE_FUNCTIONAL PBE<br>
           CALCULATE_C9_TERM  T<br>
         &END PAIR_POTENTIAL<br>
       &END VDW_POTENTIAL<br>
     &END XC<br>
   &END DFT<br>
   &SUBSYS<br>
     &CELL<br>
       A     1.4802000000000001E+01    0.0000000000000000E+00    0.0000000000000000E+00<br>
       B     0.0000000000000000E+00    1.4802000000000001E+01    0.0000000000000000E+00<br>
       C     0.0000000000000000E+00    0.0000000000000000E+00    2.0859999999999999E+01<br>
       MULTIPLE_UNIT_CELL  1 1 1<br>
     &END CELL<br>
     &KIND H<br>
       BASIS_SET DZVP-MOLOPT-GTH<br>
       POTENTIAL GTH-PBE-q1<br>
     &END KIND<br>
     &KIND O<br>
       BASIS_SET DZVP-MOLOPT-GTH<br>
       POTENTIAL GTH-PBE-q6<br>
     &END KIND<br>
     &KIND C<br>
       BASIS_SET DZVP-MOLOPT-GTH<br>
       POTENTIAL GTH-PBE-q4<br>
     &END KIND<br>
     &KIND Zr<br>
       BASIS_SET DZVP-MOLOPT-SR-GTH<br>
       POTENTIAL GTH-PBE-q12<br>
     &END KIND<br>
     &TOPOLOGY<u></u><u></u></p>
</div>
<div>
<p class="MsoNormal">       COORD_FILE_FORMAT XYZ<u></u><u></u></p>
</div>
<div>
<p class="MsoNormal">       COORD_FILE_NAME <a href="http://half-cell-optimised.xyz" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=http://half-cell-optimised.xyz&source=gmail&ust=1602922850141000&usg=AFQjCNG3QbP0XVRcaNEIl-ehq5XvrCVBcg">half-cell-optimised.xyz</a><u></u><u></u></p>
</div>
<div>
<p class="MsoNormal">       NUMBER_OF_ATOMS  228<br>
       MULTIPLE_UNIT_CELL  1 1 1<br>
     &END TOPOLOGY<br>
   &END SUBSYS<br>
 &END FORCE_EVAL<u></u><u></u></p>
</div>
<div>
<p class="MsoNormal"><u></u> <u></u></p>
</div>
<div>
<p class="MsoNormal">The latter is a restart file from which ive removed coordinates and velocities to reduce cluttering. The preconditioner changes from full_kinetic to full_all for md, but using full_kinetic for both leads to no major difference. The timings
 are attached as text files to preserve sensible formatting.<u></u><u></u></p>
</div>
<div>
<p class="MsoNormal"><u></u> <u></u></p>
</div>
<div>
<p class="MsoNormal">Best regards,<u></u><u></u></p>
</div>
<div>
<p class="MsoNormal"><u></u> <u></u></p>
</div>
<div>
<p class="MsoNormal">Martin<u></u><u></u></p>
</div>
<p class="MsoNormal"><u></u> <u></u></p>
</div></div><div lang="EN-US" link="blue" vlink="purple"><div><p class="MsoNormal">-- <br></p></div></div><div lang="EN-US" link="blue" vlink="purple"><div><p class="MsoNormal">
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</div>
</div>

</blockquote></div>