<div>Dear Michela,</div><div>By default, the Poisson solver assumes 3D-periodic systems (compare the manual https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/POISSON.html).</div><div>Best,</div><div>Frederick<br /></div><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">Michela Benazzi schrieb am Dienstag, 14. Januar 2025 um 15:29:12 UTC+1:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hello everyone,<br><br>I am getting this error:<br>
<span>*** WARNING in pw_env_methods.F:742 :: The selected periodicities in the ***
*** sections &CELL and &POISSON do not match<br><br></span><div><span>However, if you view my input file <b>below</b>, you will be able to see that I do not have an active POISSON section. SCF steps are converging as normal and my job is going through, so I am not quite sure if I should be worried or disregard the error. I would appreciate any help with interpreting it! Thank you kindly,</span></div><div><span><br></span></div><div><span>Michela<br></span></div><br><div> &GLOBAL<br> PROJECT_NAME 24h<br> RUN_TYPE MD<br> PRINT_LEVEL LOW<br> SAVE_MEM T<br> PREFERRED_DIAG_LIBRARY ScaLAPACK<br> &END GLOBAL<br> <br> &MOTION<br> &MD<br> ENSEMBLE NPT_I<br> STEPS 25000<br> TIMESTEP 0.5<br> TEMPERATURE 1.2+03<br> &BAROSTAT<br> PRESSURE 1.0100000000000000E+00<br> TIMECON 50<br> &THERMOSTAT<br> TYPE NOSE<br> &NOSE<br> TIMECON 50<br> &END NOSE<br> &END THERMOSTAT<br> &END BAROSTAT<br> &THERMOSTAT<br> TYPE NOSE<br> &NOSE<br> TIMECON 50<br> &END NOSE<br> REGION GLOBAL<br> &END THERMOSTAT<br> &END MD<br> <br> &PRINT<br> &TRAJECTORY SILENT<br> &EACH<br> MD 1<br> &END EACH<br> &END TRAJECTORY<br> &CELL SILENT<br> &EACH<br> MD 1<br> &END EACH<br> &END CELL<br> &VELOCITIES SILENT<br> &EACH<br> MD 1<br> &END EACH<br> &END VELOCITIES<br> &FORCES SILENT<br> &EACH<br> MD 1<br> &END EACH<br> &END FORCES<br> &RESTART SILENT<br> &EACH<br> MD 1<br> &END EACH<br> &END RESTART<br> &END PRINT<br> &END MOTION<br> <br> <br> &FORCE_EVAL<br> METHOD QS<br> STRESS_TENSOR ANALYTICAL<br> &DFT<br> BASIS_SET_FILE_NAME /opt/cp2k/data/BASIS_MOLOPT<br> POTENTIAL_FILE_NAME /opt/cp2k/data/POTENTIAL<br> &SCF<br> MAX_SCF 300<br> EPS_SCF 1.0000000000000002E-06<br> SCF_GUESS ATOMIC<br> ADDED_MOS 60<br> &DIAGONALIZATION T<br> ALGORITHM STANDARD<br> &END DIAGONALIZATION<br> &SMEAR T<br> METHOD FERMI_DIRAC<br> ELECTRONIC_TEMPERATURE 1.2000E+03<br> &END SMEAR<br> &MIXING T<br> METHOD BROYDEN_MIXING<br> ALPHA 5.0000000000000002E-02<br> &END MIXING<br> &PRINT<br> &RESTART OFF<br> &END RESTART<br> &END PRINT<br> &END SCF<br> &QS<br> EPS_DEFAULT 1.0000000000000000E-10<br> EXTRAPOLATION PS<br> METHOD GPW<br> &END QS<br> &MGRID<br> NGRIDS 5<br> CUTOFF 6.0000000000000000E+02<br> &END MGRID<br> &XC #should I add cutoffs?<br> &XC_FUNCTIONAL PBE<br> &END XC_FUNCTIONAL<br> &END XC<br> &END DFT<br> &SUBSYS<br> &CELL<br> A 11.452 0 0<br> B 0 11.452 0<br> C 0 0 34.356<br> PERIODIC XY<br> &END CELL<br> &KIND Al<br> BASIS_SET SZV-MOLOPT-SR-GTH<br> ELEMENT Al<br> POTENTIAL GTH-PBE-q3<br> &END KIND<br> &TOPOLOGY<br> COORD_FILE_NAME 64Al.xyz<br> COORD_FILE_FORMAT XYZ<br> NUMBER_OF_ATOMS 64<br> &END TOPOLOGY<br> &END SUBSYS<br> &END FORCE_EVAL<br></div></blockquote></div>
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