<div dir="ltr">Hi again,<div><br></div><div>Is it possible to print these files in binary format? Also, is there a way to separately print eigenvectors and eigenvalues (I mean in separate files)? If not, may I know which routines need to be modified for this functionality?</div><div><br></div><div>Thanks for the help,</div><div>Sharma.</div></div><div class="gmail_extra"><br clear="all"><div><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><font color="#000000"><br></font></div><div dir="ltr"><font color="#000000"><br></font></div><div dir="ltr"><font color="#000000"><br></font></div><div dir="ltr"><font color="#000000"><br></font></div><div dir="ltr"><font color="#000000">--------------------------------------------------------------------<br><font size="2" face="arial, helvetica, sans-serif">SRK <b>Chaitanya</b> Sharma, Yamijala.</font></font></div><div dir="ltr"><font color="#000000"><font size="2" face="arial, helvetica, sans-serif"><a href="http://www.bmwong-group.com/group-members/" target="_blank">http://www.bmwong-group.com/group-members/</a></font></font></div><div dir="ltr"><br></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div> <br><div class="gmail_quote">On Wed, Jan 10, 2018 at 4:57 PM, Sharma SRK Chaitanya Yamijala <span dir="ltr"><<a href="mailto:sharma...@gmail.com" target="_blank">sharma...@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Thank you, Juerg.<br><br>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 <br> <br>this is a possible way to do it. See the options for fine tuning <br>the output in DFT/PRINT/... <br> <br>&FORCE_EVAL <br> METHOD Quickstep <br> &DFT <br> BASIS_SET_FILE_NAME BASIS_MOLOPT <br> POTENTIAL_FILE_NAME POTENTIAL <br> &MGRID <br> CUTOFF 200 <br> &END MGRID <br> &QS <br> EPS_DEFAULT 1.0E-10 <br> &END QS <br> &SCF <br> SCF_GUESS ATOMIC <br> EPS_SCF 1.0E-6 <br> MAX_SCF 20 <br> ADDED_MOS 30 30 <br> &END SCF <br> &XC <br> &XC_FUNCTIONAL PADE <br> &END XC_FUNCTIONAL <br> &END XC <br> &PRINT <br> &MO <br> FILENAME mo <br> &EACH <br> MD 1 <br> QS_SCF 0 <br> &END <br> ADD_LAST NUMERIC <br> EIGENVALUES <br> EIGENVECTORS <br> OCCUPATION_NUMBERS <br> &END <br> &AO_MATRICES <br> FILENAME overlap <br> &EACH <br> MD 1 <br> QS_SCF 0 <br> &END <br> OVERLAP <br> &END <br> &END <br> &END DFT <br> &SUBSYS <br> &CELL <br> ABC 5.0 5.0 5.0 <br> &END CELL <br> &COORD <br> N 0.0 0.0 0.0 <br> N 0.0 0.0 1.3 <br> &END COORD <br> &KIND N <br> BASIS_SET DZVP-MOLOPT-SR-GTH <br> POTENTIAL GTH-PADE-q5 <br> &END KIND <br> &END SUBSYS <br>&END FORCE_EVAL <br>&GLOBAL <br> PROJECT N2 <br> RUN_TYPE MD <br> PRINT_LEVEL LOW <br>&END GLOBAL <br>&MOTION <br> &MD <br> ENSEMBLE NVE <br> STEPS 10 <br> TIMESTEP 0.5 <br> TEMPERATURE 300.0 <br> &END MD <br>&END MOTION <br> <br> <br>------------------------------<wbr>------------------------------<wbr>-- <br>Juerg Hutter Phone : <a href="tel:+41%2044%20635%2044%2091" value="+41446354491" target="_blank">++41 44 635 4491</a> <br>Institut für Chemie C FAX : <a href="tel:+41%2044%20635%2068%2038" value="+41446356838" target="_blank">++41 44 635 6838</a> <br>Universität Zürich E-mail: <a rel="nofollow">hut...@chem.uzh.ch</a> <br>Winterthurerstrasse 190 <br><a href="https://maps.google.com/?q=Winterthurerstrasse+190%0D+CH-8057+Z%C3%BCrich,+Switzerland&entry=gmail&source=g">CH-8057 Zürich, Switzerland</a> <br>------------------------------<wbr>------------------------------<wbr>--- <br> <br>-----<a rel="nofollow">cp...@googlegroups.com</a> wrote: ----- <br>To: <a rel="nofollow">cp...@googlegroups.com</a> <br>From: Sharma SRK Chaitanya Yamijala <br>Sent by: <a rel="nofollow">cp...@googlegroups.com</a> <br>Date: 01/09/2018 01:54AM <br>Subject: [CP2K:9852] printing eigenvectors and overlap for each MD step <br><div><div class="h5"> <br>Dear CP2K developers, <br> <br>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. <br> <br>Your help is much appreciated. <br> <br>Thanks and regards, <br>Sharma. <br>------------------------------<wbr>------------------------------<wbr>-------- <br>SRK Chaitanya Sharma, Yamijala. <br><a href="http://www.bmwong-group.com/group-members/" rel="nofollow" target="_blank">http://www.bmwong-group.com/gr<wbr>oup-members/</a> <br> <br> <br></div></div> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group. <br> To unsubscribe from this group and stop receiving emails from it, send an email to <a rel="nofollow">cp2k+...@googlegroups.com</a>. <br> To post to this group, send email to <a rel="nofollow">cp...@googlegroups.com</a>. <br> Visit this group at <a href="https://groups.google.com/group/cp2k" rel="nofollow" target="_blank">https://groups.google.com/grou<wbr>p/cp2k</a>. <br> For more options, visit <a href="https://groups.google.com/d/optout" rel="nofollow" target="_blank">https://groups.google.com/d/op<wbr>tout</a>. <br> <br></blockquote></div><span class="HOEnZb"><font color="#888888"> <p></p> -- <br> You received this message because you are subscribed to a topic in the Google Groups "cp2k" group.<br> To unsubscribe from this topic, visit <a href="https://groups.google.com/d/topic/cp2k/7bePXDQi8VM/unsubscribe" target="_blank">https://groups.google.com/d/<wbr>topic/cp2k/7bePXDQi8VM/<wbr>unsubscribe</a>.<br> To unsubscribe from this group and all its topics, send an email to <a href="mailto:cp2k+uns...@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.<wbr>com</a>.<br> To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br> Visit this group at <a href="https://groups.google.com/group/cp2k" target="_blank">https://groups.google.com/<wbr>group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout" target="_blank">https://groups.google.com/d/<wbr>optout</a>.<br> </font></span></blockquote></div><br></div>