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<div>Dear Claudio,</div><div><br></div><div>what you said:</div><div><br></div><div><blockquote type="cite"><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">It is only when I tried things with periodic HF (through b3lyp) using</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">6-31g** as you can see in the example below that problems came up.</div></blockquote><div><font class="Apple-style-span" color="#0000DD"><br></font></div><div><font class="Apple-style-span" color="#0000DD"><br></font></div></div><div>and </div><div><br></div><div><blockquote type="cite"><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">This happens whether you use cutoff or you don't. Energies with and</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">without cutoff are very similar so this is not really a problem.</div></blockquote><div><font class="Apple-style-span" color="#0000DD"><br></font></div><div><font class="Apple-style-span" color="#0000DD"><br></font></div></div><div>is not correct.</div><div>The reality is that if you try a plain GGA-DFT with the same GAPW setup of your input file it does NOT work!</div><div>This means that HFX is NOT the source of this problem.</div><div><br></div><div>The problem is a bug (an arithmetic exception) which pops up with GAPW for certain values of the GTO (6-31Gxx) exponents: this is the source of the NaNs.</div><div><br></div><div>The input here below reproduces the problem (no HFX).</div><div>Teo</div><div><br></div><div>!---------------------------------------------------</div><div>&FORCE_EVAL</div><div><div> METHOD Quickstep</div><div> &DFT</div><div> LSD</div><div> CHARGE -1</div><div> MULTIPLICITY 2</div><div> BASIS_SET_FILE_NAME EMSL_BASIS_SETS</div><div> POTENTIAL_FILE_NAME POTENTIAL</div><div> &MGRID</div><div>! CUTOFF 200</div><div>! REL_CUTOFF 50</div><div> &END MGRID</div><div> &QS</div><div> METHOD GAPW</div><div> EPS_PGF_ORB 1.0E-16</div><div> &END QS</div><div> &PRINT</div><div> &MO_CUBES</div><div> NHOMO 5</div><div> NLUMO 5</div><div> &END</div><div> &E_DENSITY_CUBE</div><div> &END</div><div> &END PRINT</div><div> &SCF</div><div> EPS_SCF 1.0E-4</div><div> SCF_GUESS RESTART</div><div> MAX_SCF 1</div><div> &OT</div><div> &END OT</div><div> &END SCF</div><div> &XC</div><div> &XC_FUNCTIONAL BLYP</div><div> &END XC_FUNCTIONAL</div><div> &END XC</div><div> &END DFT</div><div><div> &SUBSYS</div><div> &CELL</div><div> ABC 31.000 31.000 31.000</div><div> PERIODIC XYZ</div><div> &END CELL</div><div> &COORD</div><div> C 2.724300 -0.210525 1.679657</div><div> N 3.378813 0.142337 0.367635</div><div> C 2.628981 -0.547029 -0.747413</div><div> C 3.308675 1.641065 0.186405</div><div> C 4.824483 -0.335730 0.427386</div><div> C 5.707747 0.076171 -0.750114</div><div> C 7.039619 -0.686925 -0.723046</div><div> N -2.115674 0.098149 0.566927</div><div> S -1.065879 1.188462 -0.004405</div><div> O -0.096986 1.688012 0.992480</div><div> O -0.543935 0.938005 -1.360293</div><div> S -1.679594 -1.425080 0.861473</div><div> O -0.223810 -1.659926 0.878041</div><div> O -2.517197 -1.975152 1.928867</div><div> C -2.318886 2.581971 -0.206516</div><div> C -2.273741 -2.356150 -0.672280</div><div> F -3.277763 2.255810 -1.085288</div><div> F -1.666785 3.662915 -0.676494</div><div> F -2.893950 2.911808 0.957784</div><div> F -2.046785 -3.675730 -0.512894</div><div> F -1.628775 -1.949980 -1.775445</div><div> F -3.592764 -2.180301 -0.862609</div><div> H 3.269846 0.294602 2.481570</div><div> H 2.778648 -1.293048 1.815246</div><div> H 1.683606 0.110359 1.652541</div><div> H 1.595470 -0.201469 -0.749459</div><div> H 2.666731 -1.624615 -0.575470</div><div> H 3.104631 -0.308923 -1.698754</div><div> H 3.927011 2.115369 0.954315</div><div> H 2.265541 1.948040 0.284571</div><div> H 3.693613 1.904240 -0.800118</div><div> H 4.768472 -1.425574 0.513280</div><div> H 5.238050 0.053710 1.365517</div><div> H 5.910151 1.153814 -0.709845</div><div> H 5.210145 -0.119752 -1.706544</div><div> H 7.575766 -0.520996 0.219045</div><div> H 6.886641 -1.766428 -0.838317</div><div> H 7.681022 -0.342145 -1.545307</div><div>&END COORD</div><div><div> &KIND H</div><div> BASIS_SET 6-31Gxx</div><div> POTENTIAL ALL</div><div> &END KIND</div><div> &KIND F</div><div> BASIS_SET 6-31Gxx</div><div> POTENTIAL ALL</div><div> &END KIND</div><div> &KIND C</div><div> BASIS_SET 6-31Gxx</div><div> POTENTIAL ALL</div><div> &END KIND</div><div> &KIND N</div><div> BASIS_SET 6-31Gxx</div><div> POTENTIAL ALL</div><div> &END KIND</div><div> &KIND S</div><div> BASIS_SET 6-31Gxx</div><div> POTENTIAL ALL</div><div> &END KIND</div><div> &KIND O</div><div> BASIS_SET 6-31Gxx</div><div> POTENTIAL ALL</div><div> &END KIND</div><div> &END SUBSYS</div><div>&END FORCE_EVAL</div><div>&GLOBAL</div><div> PROJECT HF-ion-pair</div><div> PRINT_LEVEL MEDIUM</div><div> RUN_TYPE ENERGY</div><div> ECHO_INPUT</div><div>&END GLOBAL</div><div><br></div><div><br></div></div></div></div><div><div><div>On 19 Nov 2009, at 17:58, Claudio wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Normal dft calculations with pbc have always worked fine for me</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">( though basis set was the GTH).</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><br></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">The reason that I am doing this is because I have been experimenting</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">with SIC and for my problem this seems to play a very important role</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">so I wanted to compare results of PBE including SIC with those from</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">b3lyp since b3lyp should fix some of the self interaction problems</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">(without needing SIC).</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><br></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">It is only when I tried things with periodic HF (through b3lyp) using</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">6-31g** as you can see in the example below that problems came up.</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><br></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">This happens whether you use cutoff or you don't. Energies with and</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">without cutoff are very similar so this is not really a problem.</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><br></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">BTW, what's not correct about the input below?</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">It's a pair of ions with an extra electron in a box that is larger</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">than the system and a cutoff that is less than 1/2 of the box. This</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">should be a valid calculation right?</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><br></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><br></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Thanks!!</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Claudio</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><br></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">On Nov 19, 9:45 am, mguidon <manue...@gmail.com> wrote:</div> <blockquote type="cite"><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Hi Claudio.</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><br></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Does the problem also occur if you run with appropriate periodic</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">settings (i.e. correct box size and correct cutoff radius for the</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">truncated Coulomb operator) ?</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">What about a pure GGA calculation without HFX. Does this work?</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><br></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Manuel</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><br></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">On Nov 19, 1:36 pm, Claudio <mar...@gmail.com> wrote:</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><br></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><br></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><br></div> <blockquote type="cite"><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">BTW, I noticed there are no NaNs with 3-21g* instead.</div> </blockquote><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><br></div> <blockquote type="cite"><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Any ideas?</div> </blockquote><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><br></div> <blockquote type="cite"><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Thanks!</div> </blockquote><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><br></div> <blockquote type="cite"><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Claudio</div> </blockquote><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><br></div> <blockquote type="cite"><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">On Nov 18, 3:56 am, Claudio <mar...@gmail.com> wrote:</div> </blockquote><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><br></div> <blockquote type="cite"><blockquote type="cite"><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Dear all, thanks for your help trying to run periodic b3lyp.</div> </blockquote></blockquote><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><br></div> <blockquote type="cite"><blockquote type="cite"><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">Though my run appears to converge, it writes seemingly correct density</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">and spin cubes, wave function cubes are filled with NaNs after the</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">geometry block. A typical input file that will generate this errors</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">follows. The version of CP2K is yesterday's CVS. An older version</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">from a month ago also does this.</div> </blockquote></blockquote><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><br></div> <blockquote type="cite"><blockquote type="cite"><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">&FORCE_EVAL</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> METHOD Quickstep</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> &DFT</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> LSD</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> CHARGE -1</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> MULTIPLICITY 2</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> BASIS_SET_FILE_NAME /home/claudiom/src/cp2k/tests/QS/</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">EMSL_BASIS_SETS</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> POTENTIAL_FILE_NAME /home/claudiom/src/cp2k/tests/QS/POTENTIAL</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> &MGRID</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">! CUTOFF 200</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">! REL_CUTOFF 50</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> &END MGRID</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> &QS</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> METHOD GAPW</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> EPS_PGF_ORB 1.0E-16</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> &END QS</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> &PRINT</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> &MO_CUBES</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> NHOMO 5</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> NLUMO 5</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> &END</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> &E_DENSITY_CUBE</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> &END</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> &END PRINT</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> &SCF</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> EPS_SCF 1.0E-4</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> SCF_GUESS RESTART</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> MAX_SCF 60</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> &OT</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> &END OT</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> &OUTER_SCF</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> MAX_SCF 1</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> &END OUTER_SCF</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> &END SCF</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">#These are the coefficients used for B3LYP using VWN3, this is the</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">default Gaussian definition, but not recommended</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> &XC</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> &XC_FUNCTIONAL</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> &LYP</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> SCALE_C 0.81</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> &END LYP</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> &BECKE88</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> SCALE_X 0.72</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> &END BECKE88</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> &VWN</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> FUNCTIONAL_TYPE VWN3</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> SCALE_C 0.19</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> &END VWN</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> &XALPHA</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> SCALE_X 0.08</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> &END XALPHA</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> &END XC_FUNCTIONAL</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> &HF</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> &SCREENING</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> EPS_SCHWARZ 1.0E-10</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> SCREEN_ON_INITIAL_P FALSE</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> &END SCREENING</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> &INTERACTION_POTENTIAL</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> POTENTIAL_TYPE TRUNCATED</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> CUTOFF_RADIUS 15.000</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> T_C_G_DATA /home/claudiom/src/cp2k/tests/QS/t_c_g.dat</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> &END INTERACTION_POTENTIAL</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> &MEMORY</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> MAX_MEMORY 768</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> EPS_STORAGE_SCALING 1.0E-1</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> &END MEMORY</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> FRACTION 0.20</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> &END HF</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> &END XC</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> &END DFT</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> &SUBSYS</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> &CELL</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> ABC 31.000 31.000 31.000</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> PERIODIC XYZ</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> &END CELL</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> &COORD</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> C 2.724300 -0.210525 1.679657</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> N 3.378813 0.142337 0.367635</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> C 2.628981 -0.547029 -0.747413</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> C 3.308675 1.641065 0.186405</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> C 4.824483 -0.335730 0.427386</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> C 5.707747 0.076171 -0.750114</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> C 7.039619 -0.686925 -0.723046</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> N -2.115674 0.098149 0.566927</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> S -1.065879 1.188462 -0.004405</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> O -0.096986 1.688012 0.992480</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> O -0.543935 0.938005 -1.360293</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> S -1.679594 -1.425080 0.861473</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> O -0.223810 -1.659926 0.878041</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> O -2.517197 -1.975152 1.928867</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> C -2.318886 2.581971 -0.206516</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> C -2.273741 -2.356150 -0.672280</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> F -3.277763 2.255810 -1.085288</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> F -1.666785 3.662915 -0.676494</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> F -2.893950 2.911808 0.957784</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> F -2.046785 -3.675730 -0.512894</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> F -1.628775 -1.949980 -1.775445</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> F -3.592764 -2.180301 -0.862609</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> H 3.269846 0.294602 2.481570</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> H 2.778648 -1.293048 1.815246</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> H 1.683606 0.110359 1.652541</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> H 1.595470 -0.201469 -0.749459</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> H 2.666731 -1.624615 -0.575470</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> H 3.104631 -0.308923 -1.698754</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> H 3.927011 2.115369 0.954315</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> H 2.265541 1.948040 0.284571</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> H 3.693613 1.904240 -0.800118</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> H 4.768472 -1.425574 0.513280</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> H 5.238050 0.053710 1.365517</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> H 5.910151 1.153814 -0.709845</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> H 5.210145 -0.119752 -1.706544</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> H 7.575766 -0.520996 0.219045</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> H 6.886641 -1.766428 -0.838317</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> H 7.681022 -0.342145 -1.545307</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">&END COORD</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> &KIND H</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> BASIS_SET 6-31Gxx</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> POTENTIAL ALL</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> &END KIND</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> &KIND F</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> BASIS_SET 6-31Gxx</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> POTENTIAL ALL</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> &END KIND</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> &KIND C</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> BASIS_SET 6-31Gxx</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> POTENTIAL ALL</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> &END KIND</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> &KIND N</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> BASIS_SET 6-31Gxx</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> POTENTIAL ALL</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> &END KIND</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> &KIND S</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> BASIS_SET 6-31Gxx</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> POTENTIAL ALL</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> &END KIND</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> &KIND O</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> BASIS_SET 6-31Gxx</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> POTENTIAL ALL</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> &END KIND</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> &END SUBSYS</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">&END FORCE_EVAL</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">&GLOBAL</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> PROJECT HF-ion-pair</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> PRINT_LEVEL MEDIUM</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> RUN_TYPE ENERGY</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; "> ECHO_INPUT</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">&END GLOBAL</div> </blockquote></blockquote></blockquote><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><br></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">--</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><br></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">You received this message because you are subscribed to the Google Groups "cp2k" group.</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">To post to this group, send email to <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a>.</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; ">For more options, visit this group at <a href="http://groups.google.com/group/cp2k?hl=">http://groups.google.com/group/cp2k?hl=</a>.</div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><br></div><div style="margin-top: 0px; margin-right: 0px; margin-bottom: 0px; margin-left: 0px; min-height: 14px; "><br></div> </blockquote></div><br></div></body></html>