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>
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