If I understood your answer: it's impossibol to make à geometry optimazation with the MP2 method or a MP2 section is incomplet? Thx for your answer <div class="gmail_quote">Le 16 août 2013 12:05, <<a href="mailto:hut...@pci.uzh.ch">hut...@pci.uzh.ch</a>> a écrit : <blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"> Hi the information you provide is insufficient to determine what caused the error. However, in any case a geometry optimizations using MP2 are not possible (missing MP2 gradients). regards Juerg -------------------------------------------------------------- Juerg Hutter Phone : <a href="tel:%2B%2B41%2044%20635%204491" value="+41446354491">++41 44 635 4491</a> Physical Chemistry Institute FAX : <a href="tel:%2B%2B41%2044%20635%206838" value="+41446356838">++41 44 635 6838</a> University of Zurich E-mail: <a href="mailto:hut...@pci.uzh.ch">hut...@pci.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zurich, Switzerland --------------------------------------------------------------- -----<a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a> wrote: ----- To: <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a> From: Mahjoubi Khaled Sent by: <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a> Date: 08/16/2013 12:55PM Subject: [CP2K:4557] problem with METHOD MP2 Hi I am encountering a problem when trying MP2 calculation the Error message is '' Segmentation fault'' this'is the input file &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 450 &END MGRID &QS METHOD GPW EPS_DEFAULT 1E-15 # EPS_PGF_ORB 1.0E-30 &END QS &SCF EPS_SCF 1.0E-7 SCF_GUESS RESTART MAX_SCF 500 &OT PRECONDITIONER FULL_ALL &END &END SCF &XC &XC_FUNCTIONAL NONE &END XC_FUNCTIONAL &VDW_POTENTIAL POTENTIAL_TYPE PAIR_POTENTIAL &PAIR_POTENTIAL REFERENCE_FUNCTIONAL PBE PARAMETER_FILE_NAME dftd3.dat TYPE DFTD3 &END PAIR_POTENTIAL &END VDW_POTENTIAL &MP2 METHOD MP2_GPW &MP2_GPW &END # MEMORY 500. # NUMBER_PROC 1 &END &END XC &END DFT &SUBSYS &CELL ABC 10.0000000000 10.0000000000 10.0000000000 &END CELL &COORD C 0.0000000000 0.0000000000 0.0000000000 O 1.1300000000 0.0000000000 0.0000000000 &END COORD &KIND C BASIS_SET TZV2P-MOLOPT-GTH-q4 POTENTIAL GTH-PBE-q4 &END KIND &KIND O BASIS_SET TZV2P-MOLOPT-GTH-q6 POTENTIAL GTH-PBE-q6 &END KIND &END SUBSYS &END FORCE_EVAL &GLOBAL PROJECT CO PREFERRED_FFT_LIBRARY FFTSG RUN_TYPE GEO_OPT PRINT_LEVEL MEDIUM &END GLOBAL &MOTION &GEO_OPT MAX_ITER 1000 # MAX_DR 5.0E-4 # RMS_DR 2.5E-4 # MAX_FORCE 1.0E-5 # RMS_FORCE 5.0E-6 OPTIMIZER BFGS &END GEO_OPT &END MOTION -- 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%2Bun...@googlegroups.com">cp2k+uns...@googlegroups.com</a>. To post to this group, send email to <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>. Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank">http://groups.google.com/group/cp2k</a>. For more options, visit <a href="https://groups.google.com/groups/opt_out" target="_blank">https://groups.google.com/groups/opt_out</a>. -- 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%2Bun...@googlegroups.com">cp2k+uns...@googlegroups.com</a>. To post to this group, send email to <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>. Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank">http://groups.google.com/group/cp2k</a>. For more options, visit <a href="https://groups.google.com/groups/opt_out" target="_blank">https://groups.google.com/groups/opt_out</a>. </blockquote></div>