<div dir="ltr">Thank you, Juerg. On Tuesday, January 9, 2018 at 4:45:46 AM UTC-8, jgh wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi this is a possible way to do it. See the options for fine tuning the output in DFT/PRINT/... &FORCE_EVAL METHOD Quickstep &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL &MGRID CUTOFF 200 &END MGRID &QS EPS_DEFAULT 1.0E-10 &END QS &SCF SCF_GUESS ATOMIC EPS_SCF 1.0E-6 MAX_SCF 20 ADDED_MOS 30 30 &END SCF &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC &PRINT &MO FILENAME mo &EACH MD 1 QS_SCF 0 &END ADD_LAST NUMERIC EIGENVALUES EIGENVECTORS OCCUPATION_NUMBERS &END &AO_MATRICES FILENAME overlap &EACH MD 1 QS_SCF 0 &END OVERLAP &END &END &END DFT &SUBSYS &CELL ABC 5.0 5.0 5.0 &END CELL &COORD N 0.0 0.0 0.0 N 0.0 0.0 1.3 &END COORD &KIND N BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PADE-q5 &END KIND &END SUBSYS &END FORCE_EVAL &GLOBAL PROJECT N2 RUN_TYPE MD PRINT_LEVEL LOW &END GLOBAL &MOTION &MD ENSEMBLE NVE STEPS 10 TIMESTEP 0.5 TEMPERATURE 300.0 &END MD &END MOTION -------------------------------------------------------------- Juerg Hutter Phone : ++41 44 635 4491 Institut für Chemie C FAX : ++41 44 635 6838 Universität Zürich E-mail: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="5Oq3po8NAQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">hut...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href="javascript:" target="_blank" gdf-obfuscated-mailto="5Oq3po8NAQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> wrote: ----- To: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="5Oq3po8NAQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> From: Sharma SRK Chaitanya Yamijala Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="5Oq3po8NAQAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> Date: 01/09/2018 01:54AM Subject: [CP2K:9852] printing eigenvectors and overlap for each MD step Dear CP2K developers, We would like to implement on-the-fly surface hopping (within the classical path approximation) in the CP2K package. We already have a version of our SH code which can read the eigenvectors, eigenvalues, and overlap matrices and perform the dynamics (we have tested this code using the outputs of DFTB+ package). So, we would like to know which part of the CP2K code we need to modify to print the eigenvectors, eigenvalues, and overlap at the end of each MD time-step while performing a BOMD calculation. We are aware that the information will be huge but we would like to start with small systems and test our code. Then, would like to go to the on-the-fly implementation. Your help is much appreciated. Thanks and regards, Sharma. -------------------------------------------------------------------- SRK Chaitanya Sharma, Yamijala. <a href="http://www.bmwong-group.com/group-members/" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fwww.bmwong-group.com%2Fgroup-members%2F\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNEFT6rHNMsOwQXYAryztkcUBLC34A';return true;" onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fwww.bmwong-group.com%2Fgroup-members%2F\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNEFT6rHNMsOwQXYAryztkcUBLC34A';return true;">http://www.bmwong-group.com/group-members/</a> -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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For more options, visit <a href="https://groups.google.com/d/optout" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/d/optout';return true;" onclick="this.href='https://groups.google.com/d/optout';return true;">https://groups.google.com/d/optout</a>. </blockquote></div>