<html xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40"> <head> <meta http-equiv="Content-Type" content="text/html; charset=us-ascii"> <meta name="Generator" content="Microsoft Word 15 (filtered medium)"> <style></style> </head> <body lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"> <div class="WordSection1"> Hi<o:p></o:p> <o:p> </o:p> Most likely, you are using an inappropriate set of atomic coordinates.<o:p></o:p> <o:p> </o:p> <div id="mail-editor-reference-message-container"> <div> <div> <div style="border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0cm 0cm 0cm"> From: cp2k@googlegroups.com <cp2k@googlegroups.com> on behalf of gayathri devi <gayathrideviv127@gmail.com> Date: Friday, 21 February 2025 at 12:15 To: cp2k <cp2k@googlegroups.com> Subject: [CP2K:21185] Positive energy values in xyz file..solution not converging<o:p></o:p> </div> <div> Hi, <o:p></o:p> </div> <div> <o:p> </o:p> </div> <div> I am trying to optimize Al2O3 structure and used the following settings in cp2k. Did multiple trials, the simulation is running but I am getting high positive values of energy when each time the geometry is updated in the .xyz file. <o:p></o:p> </div> <div> <o:p> </o:p> </div> <div> I face the same issue with OT, SCF guess atomic trialsas well. i took the cif file of alumina from the work of digne et al. [ABC 5.58700 8.41300 8.06800]. Space group name P 21/m that is routinely used for DFT calculations.<o:p></o:p> </div> <div> <o:p> </o:p> </div> <div> Can somebody let me know where I am going wrong? <o:p></o:p> </div> <div> <o:p> </o:p> </div> &GLOBAL PROJECT Al2O3 RUN_TYPE GEO_OPT PRINT_LEVEL MEDIUM &END GLOBAL &FORCE_EVAL METHOD QS &DFT UKS BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 600 &END MGRID &QS METHOD GPW &END QS &SCF SCF_GUESS RESTART EPS_SCF 1.0E-6 MAX_SCF 300 &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &XC_GRID XC_DERIV NN10_SMOOTH XC_SMOOTH_RHO NONE &END XC_GRID &VDW_POTENTIAL DISPERSION_FUNCTIONAL PAIR_POTENTIAL &PAIR_POTENTIAL TYPE DFTD3 REFERENCE_FUNCTIONAL PBE CALCULATE_C9_TERM .TRUE. PARAMETER_FILE_NAME dftd3.dat R_CUTOFF 15.0 VERBOSE_OUTPUT .TRUE. &END PAIR_POTENTIAL &END VDW_POTENTIAL &END XC &END DFT &SUBSYS &CELL A 5.53 0.00 0.00 B 0.00 8.33 0.00 C 0.00 0.00 6.36 PERIODIC XYZ MULTIPLE_UNIT_CELL 2 2 2 &END CELL &COORD Al2O3.xyz &END COORD &KIND O BASIS_SET DZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q6 &END KIND &KIND H BASIS_SET DZVP-MOLOPT-GTH POTENTIAL GTH-PBE-q1 &END KIND &KIND Al BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q3 &END KIND &END SUBSYS &END FORCE_EVAL<o:p></o:p> <div> &MOTION &GEO_OPT OPTIMIZER BFGS MAX_ITER 6000 MAX_FORCE 1.00D-4 TYPE MINIMIZATION &END &END MOTION<o:p></o:p> </div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/a0dfc9de-d30d-49e7-a566-f387f97147bcn%40googlegroups.com?utm_medium=email&utm_source=footer"> https://groups.google.com/d/msgid/cp2k/a0dfc9de-d30d-49e7-a566-f387f97147bcn%40googlegroups.com</a>.<o:p></o:p> </div> </div> </div> </div> </body> </html> -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/ZRAP278MB08272E993D488CCF9192D355F4C72%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/ZRAP278MB08272E993D488CCF9192D355F4C72%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM</a>.