Dear Zamaan,<div><br></div><div>Thank you very much...</div><div><br></div><div>The calculation runs good, however I did not get the consistent results but I found the differences in the results.</div><div><br></div><div>do you have any Idea why i did not get the Net charge ZERO? My system is ZnO. I have calculated using gaussian, I found that total charge is zero.</div><div>I got the WARNING MESSAGE TOO...</div><div><br></div><div><div>*** 10:00:34 WARNING in qs_scf_post_se:qs_scf_post_charges err=-1000 ***</div><div> *** UNIMPLEMENTED, MULLIKEN charges not validated for Semi-Empirical ***</div><div> *** calculations!! </div></div><div><br></div><div><div>MULLIKEN POPULATION ANALYSIS</div><div><br></div><div> # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment</div><div> 1 Zn 1 1.512894 0.564879 -0.077773 0.948016</div><div> 2 O 2 3.893156 2.841647 -0.734803 1.051508</div><div> # Total charge and spin 5.406050 3.406526 -0.812576 1.999524</div><div><br></div><div><br></div><br>On Friday, July 6, 2012 8:56:13 AM UTC-4, Zamaan wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">My guess is the input is expecting something like <br> <br>&DFT <br> UKS T <br> MULTIPLICITY 1 <br> ... <br> <br>Did you include the logical after "UKS"? Other than that, no idea, sorry. <br> <br>On Fri, Jul 6, 2012 at 2:49 PM, bharat <<a href="mailto:bharats...@gmail.com" target="_blank">bharats...@gmail.com</a>> wrote: <br>> Dear Zamaan, <br>> <br>> I have added the UKS tag but again i got the following error message... <br>> <br>> * <br>> *** 08:48:18 ERRORL2 in cp_parser_methods:parser_get_<wbr>logical err=-300 A <br>> *** <br>> *** string representing a logical object was expected, found <br>> *** <br>> *** <SPIN_POLARIZED>file:'zno.inp' line: 5 col: 2 <br>> *** <br>> *** chunk:'SPIN_POLARIZED' <br>> *** <br>> * <br>> <br>> Looking for words in the input similar to the unknown: <br>> 'No info available yet, we will keep you informed.' <br>> <br>> CP2K| Abnormal program termination, stopped by process number 1 <br>> <br>> <br>> <br>> On Friday, July 6, 2012 8:23:50 AM UTC-4, Zamaan wrote: <br>>> <br>>> It looks like you need to add the UKS keyword in the DFT section. <br>>> <br>>> <a href="http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html#desc_UKS" target="_blank">http://manual.cp2k.org/trunk/<wbr>CP2K_INPUT/FORCE_EVAL/DFT.<wbr>html#desc_UKS</a> <br>>> <br>>> On Fri, Jul 6, 2012 at 2:22 PM, bharat <<a href="mailto:bharats...@gmail.com" target="_blank">bharats...@gmail.com</a>> wrote: <br>>> > ear Experts, <br>>> > <br>>> > I am new to CP2K. I am testing my calculation accuracy in the CP2K for <br>>> > the <br>>> > small system. I calculated the singlet and triplet for ZnO. Finally I <br>>> > have <br>>> > found the SAME ENERGY AND BOND LENGTH. It seems that there is no <br>>> > difference <br>>> > between MULTIPLICITY 1 and 3 for this system. I have posted my INPUT <br>>> > file. <br>>> > Can you please give any IDEA why I got the same result. <br>>> > <br>>> > Thank you in advance. <br>>> > <br>>> > Sincerey, <br>>> > Bharat Sharma <br>>> > <br>>> > <br>>> > &FORCE_EVAL <br>>> > METHOD Quickstep <br>>> > &DFT <br>>> > MULTIPLICITY 1 # I have used 3 for triplet state <br>>> > &QS <br>>> > METHOD MNDO <br>>> > &SE <br>>> > &END <br>>> > <br>>> > &END QS <br>>> > &SCF <br>>> > SCF_GUESS ATOMIC <br>>> > &END SCF <br>>> > &END DFT <br>>> > &SUBSYS <br>>> > &CELL <br>>> > ABC 20.0 20.0 20.0 <br>>> > PERIODIC NONE <br>>> > &END CELL <br>>> > &COORD <br>>> > Zn -1.47619650 0.72649572 0.00000000 <br>>> > O 0.22380350 0.72649572 0.00000000 <br>>> > &END COORD <br>>> > &END SUBSYS <br>>> > &END FORCE_EVAL <br>>> > &GLOBAL <br>>> > <br>>> > PROJECT zno <br>>> > RUN_TYPE GEO_OPT <br>>> > &END GLOBAL <br>>> > <br>>> > -- <br>>> > You received this message because you are subscribed to the Google <br>>> > Groups <br>>> > "cp2k" group. <br>>> > To view this discussion on the web visit <br>>> > <a href="https://groups.google.com/d/msg/cp2k/-/QYvEDvMCrK4J" target="_blank">https://groups.google.com/d/<wbr>msg/cp2k/-/QYvEDvMCrK4J</a>. <br>>> > To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>. <br>>> > To unsubscribe from this group, send email to <br>>> > <a href="mailto:cp2k%2Bun...@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.<wbr>com</a>. <br>>> > For more options, visit this group at <br>>> > <a href="http://groups.google.com/group/cp2k?hl=en" target="_blank">http://groups.google.com/<wbr>group/cp2k?hl=en</a>. <br>> <br>> -- <br>> You received this message because you are subscribed to the Google Groups <br>> "cp2k" group. <br>> To view this discussion on the web visit <br>> <a href="https://groups.google.com/d/msg/cp2k/-/N5aqdxMa84UJ" target="_blank">https://groups.google.com/d/<wbr>msg/cp2k/-/N5aqdxMa84UJ</a>. <br>> <br>> To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>. <br>> To unsubscribe from this group, send email to <br>> <a href="mailto:cp2k%2Bun...@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.<wbr>com</a>. <br>> For more options, visit this group at <br>> <a href="http://groups.google.com/group/cp2k?hl=en" target="_blank">http://groups.google.com/<wbr>group/cp2k?hl=en</a>. <br></blockquote></div>