Dear Juerg, Thank you for taking care of this issue. I have another trivial question: what is the unit of the output core Hamiltonian matrix? Are those matrix elements in Hartree ? Best regards, Hanning <div class="gmail_quote">On Sun, Oct 10, 2010 at 8:09 AM, <<a href="mailto:hut...@pci.uzh.ch">hut...@pci.uzh.ch</a>> wrote: <blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"> Hi I think this is bug that has been recently introduced with the new matrix routines. We will try to locate and fix the bug in the next days. regards Juerg -----<a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a> wrote: ----- To: cp2k <<a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>> From: NUCP2K <<a href="mailto:chenh...@gmail.com">chenh...@gmail.com</a>> Sent by: <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a> Date: 10/09/2010 11:32PM Subject: [CP2K:2875] Re: Core Hamiltonian matrix output Hi, CP2k developers,  I just found that if I reduce the number of ghost atoms from 9 to 4 as shown below:   Fe   5.0 10.0 10.0   Fe  15.0 10.0 10.0   FX   7.0 10.0 10.0   FX   9.0 10.0 10.0   FX  11.0 10.0 10.0   FX  13.0 10.0 10.0 , <div class="im"> the output of Hamiltonian matrix suddenly looks reasonable. Now, I am wondering if there is a limitation on the number of ghost atoms in CP2k? I recall that they are primarily for the completeness of basis set. Am I right? Thanks. Hanning </div><div class="im">On Oct 9, 10:37 am, Hanning Chen <<a href="mailto:chenh...@gmail.com">chenh...@gmail.com</a>> wrote: > Dear CP2k developers, > </div>>   What is the easiest way to print out the core Hamiltonian matrix of <div class="im">> <Phi_m | H | Phi_n > where Phi_m and Phi_n are the m th and n th basis set > functions, respectively. > </div>>   I tried to do that using the input file below, but the output Hamiltonian <div class="im">> matrix in file "ao.out" is not sensible to me with many diagonal terms being > zero. > </div>>   Any help is appreciated. > >   Thanks. <div class="im">> > Hanning Chen > > Department of Chemistry > Northwestern University > Evasnton, IL 60201 > > &FORCE_EVAL </div>>   METHOD Quickstep >   &DFT >     UKS >     CHARGE +5 >     &MGRID >       CUTOFF 300 >     &END MGRID >     &QS >       MAP_CONSISTENT >       EXTRAPOLATION PS >       EXTRAPOLATION_ORDER 3 >       EPS_DEFAULT 1.0E-12 >     &END QS >     &SCF >       EPS_SCF 1.0E-7 >       SCF_GUESS RESTART >       MAX_SCF 10 >     &END SCF >     &XC >       &XC_FUNCTIONAL PADE >       &END XC_FUNCTIONAL >     &END XC >     &POISSON >      POISSON_SOLVER WAVELET >      PERIODIC NONE >     &END POISSON >     &PRINT >      &AO_MATRICES >       &EACH >        QS_SCF 1000 >        JUST_ENERGY 1 >       &END EACH >       CORE_HAMILTONIAN >       FILENAME =ao.out >      &END AO_MATRICES >      &MO >      &END MO >     &END PRINT >   &END DFT >   &SUBSYS >     &CELL >       ABC 20.0 20.0 20.0 >       PERIODIC NONE >     &END CELL >     &COORD >   Fe   5.0 10.0 10.0 >   Fe  15.0 10.0 10.0 >   FX   6.0 10.0 10.0 >   FX   7.0 10.0 10.0 >   FX   8.0 10.0 10.0 >   FX   9.0 10.0 10.0 >   FX  10.0 10.0 10.0 >   FX  11.0 10.0 10.0 >   FX  12.0 10.0 10.0 >   FX  13.0 10.0 10.0 >   FX  14.0 10.0 10.0 >     &END COORD >     &KIND Fe >       BASIS_SET DZV-GTH-PADE >       POTENTIAL GTH-PADE-q16 >     &END KIND >     &KIND FX >       ELEMENT Fe >       GHOST T >       BASIS_SET DZV-GTH-PADE >       POTENTIAL GTH-PADE-q16 >     &END KIND >   &END SUBSYS > &END FORCE_EVAL > &GLOBAL >   PROJECT Fe >   RUN_TYPE ENERGY >   PRINT_LEVEL MEDIUM <div><div></div><div class="h5">> &END GLOBAL -- You received this message because you are subscribed to the Google Groups "cp2k" group. To post to this group, send email to <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>. To unsubscribe from this group, send email to <a href="mailto:cp2k%2Bun...@googlegroups.com">cp2k+uns...@googlegroups.com</a>. For more options, visit this group at <a href="http://groups.google.com/group/cp2k?hl=en" target="_blank">http://groups.google.com/group/cp2k?hl=en</a>. -- You received this message because you are subscribed to the Google Groups "cp2k" group. To post to this group, send email to <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>. To unsubscribe from this group, send email to <a href="mailto:cp2k%2Bun...@googlegroups.com">cp2k+uns...@googlegroups.com</a>. For more options, visit this group at <a href="http://groups.google.com/group/cp2k?hl=en" target="_blank">http://groups.google.com/group/cp2k?hl=en</a>. </div></div></blockquote></div>