<div>Dear Dmitry Ryndyk,<br></div><div><br></div>Thank you very much! I got the calculation running.<div><div><br></div></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2020年11月26日星期四 UTC 下午1:42:02<Dmitry Ryndyk> 写道：<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">And add <br>NEGF%EPS_GEO 1e-4<br>your coordinates are not very good periodic.<div><br></div><div>Best to continue!</div><div class="gmail_quote"><div dir="auto" class="gmail_attr">Dmitry Ryndyk schrieb am Donnerstag, 26. November 2020 um 13:18:57 UTC+1:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>Hi,</div><div><br></div><div>coordinates 9.438804 16.348399 8.899098 are in Bohr, it means in Angstrom</div>Au 4.994800 8.651200 4.709200 L3<br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr"><a rel="nofollow">lim...@outlook.com</a> schrieb am Donnerstag, 26. November 2020 um 03:25:18 UTC+1:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hello,<div><br></div><div>I tried to use cp2k to reproduce previous group member's NEGF calculation who used ATK. I encountered the error ''Unable to map the atom onto the atom (Au 9.438804 16.348399 8.899098) from the corresponding FORCE_EVAL section". What I found strange is that the Au atom mentioned above didn't appear in my input file. Please find attached my input and output. </div><div><br></div><div>Thank you for your help.</div><div><br></div><div>Here is my input file.</div><div><br></div><div><div>@SET project Au-4TPA-C60-Au</div><div>@SET fermi_level 0.38</div><div>@SET v_bias_volt 0</div><div>@SET temperature 293.0</div><div><br></div><div>@SET basis_set_path BASIS_MOLOPT</div><div>@SET potential_path GTH_POTENTIALS</div><div><br></div><div>@SET xc_functional PBE</div><div><br></div><div>@SET cutoff 500</div><div>@SET added_mos 10000</div><div>@SET max_scf 300</div><div>@SET eps_scf 1e-7</div><div><br></div><div>&GLOBAL</div><div> PROJECT ${project}</div><div> RUN_TYPE negf</div><div> PRINT_LEVEL low</div><div> EXTENDED_FFT_LENGTHS .true.</div><div>&END GLOBAL</div><div><br></div><div>&MULTIPLE_FORCE_EVALS</div><div> # Order in which the input file parser should store force environments.</div><div> #</div><div> # 'FORCE_EVAL_ORDER a b c' means that the a-th force environment --</div><div> # which holds the entire system -- will have the internal index '0',</div><div> # while the b-th and c-th force environments -- which correspond to the</div><div> # 1st and 2nd semi-infinite electrodes respectively -- will have</div><div> # the internal indices '1' and '2'. Note that internal indices start from 0.</div><div> #</div><div> FORCE_EVAL_ORDER 1 2 3</div><div><br></div><div> # Different force environments contain non-identical molecular structures.</div><div> # By default, the input parser ignores 'subsys' sections from all but the force</div><div> # environment with the internal index '0'.</div><div> MULTIPLE_SUBSYS .true.</div><div>&END</div><div><br></div><div>&NEGF</div><div> &CONTACT</div><div> FORCE_EVAL_SECTION 1</div><div><br></div><div> &BULK_REGION</div><div> MOLNAME L2 L3</div><div> &END</div><div> &SCREENING_REGION</div><div> MOLNAME L1</div><div> &END</div><div><br></div><div> # comment the next line to recompute Fermi level for this (bulk) contact from scratch</div><div> #FERMI_LEVEL ${fermi_level}</div><div> TEMPERATURE [K] ${temperature}</div><div> ELECTRIC_POTENTIAL [eV] ${v_bias_volt}/2</div><div> &END CONTACT</div><div><br></div><div> &CONTACT</div><div> FORCE_EVAL_SECTION 2</div><div><br></div><div> &BULK_REGION</div><div> MOLNAME R2 R3</div><div> &END</div><div> &SCREENING_REGION</div><div> MOLNAME R1</div><div> &END</div><div><br></div><div> # comment the next line to recompute Fermi level for this (bulk) contact from scratch.</div><div> # Alternatively the keyword REFINE_FERMI_LEVEL can be given, so the next line will be</div><div> # interpreted as an initial guess</div><div> #FERMI_LEVEL ${fermi_level}</div><div> TEMPERATURE [K] ${temperature}</div><div> ELECTRIC_POTENTIAL [eV] -${v_bias_volt}/2</div><div> &END CONTACT</div><div><br></div><div> &SCATTERING_REGION</div><div> MOLNAME L0 S R0</div><div> &END SCATTERING_REGION</div><div><br></div><div> &MIXING</div><div> ALPHA 0.03</div><div> METHOD broyden_mixing</div><div> NBUFFER 4</div><div> &END MIXING</div><div><br></div><div> INTEGRATION_MIN_POINTS 64</div><div> INTEGRATION_MAX_POINTS 768</div><div><br></div><div> ENERGY_LBOUND -3.0</div><div> EPS_DENSITY 1e-4</div><div> EPS_SCF 1e-3</div><div> MAX_SCF 500</div><div><br></div><div> #V_SHIFT 0.07621247</div><div> V_SHIFT_MAX_ITERS 30</div><div><br></div><div> # split available MPI processes into a number of groups with 12 processes per group;</div><div> # each group will then compute lesser Green's functions at its own set of energy points</div><div> #NPROC_POINT 12</div><div><br></div><div> # recompute retarded surface Green's function at every NEGF self-consistent iteration.</div><div> # In case of NEGF calculations with applied bias, it may be worth to disable caching,</div><div> # so adaptive integration routines will prefer points that minimised overall error</div><div> # in best possible way to ones that have precomputed Green's functions.</div><div> DISABLE_CACHE true</div><div>&END NEGF</div><div><br></div><div>&FORCE_EVAL</div><div> METHOD Quickstep</div><div><br></div><div> &DFT</div><div> BASIS_SET_FILE_NAME ${basis_set_path}</div><div> POTENTIAL_FILE_NAME ${potential_path}</div><div> WFN_RESTART_FILE_NAME Au-4TPA-C60-Au.wfn</div><div><br></div><div> &MGRID</div><div> CUTOFF ${cutoff}</div><div> &END MGRID</div><div><br></div><div> &SCF</div><div> MAX_SCF ${max_scf}</div><div> EPS_SCF ${eps_scf}</div><div> SCF_GUESS restart</div><div> ADDED_MOS ${added_mos}</div><div><br></div><div> &SMEAR</div><div> ELECTRONIC_TEMPERATURE [K] ${temperature}</div><div> METHOD fermi_dirac</div><div> &END SMEAR</div><div><br></div><div> &MIXING</div><div> ALPHA 0.1</div><div> METHOD broyden_mixing</div><div> NBUFFER 4</div><div> &END MIXING</div><div> &END SCF</div><div><br></div><div> &POISSON</div><div> PERIODIC xyz</div><div> &END POISSON</div><div><br></div><div> &XC</div><div> &XC_FUNCTIONAL ${xc_functional}</div><div> &END XC_FUNCTIONAL</div><div> &END XC</div><div> &END DFT</div><div><br></div><div> &SUBSYS</div><div> &CELL</div><div> # Lattice constant = 2.920 Angstroms</div><div> # Lattice constant = 2.920 Angstroms</div><div> A 9.<a href="tel:(989)%20600-0000" value="+19896000000" rel="nofollow" target="_blank">9896000000</a> 0.0000000000 0.0000000000</div><div> B 4.9948000000 8.<a href="tel:(651)%20200-0000" value="+16512000000" rel="nofollow" target="_blank">6512000000</a> 0.0000000000</div><div> C 0.0000000000 0.0000000000 76.801904000</div><div><br></div><div> PERIODIC xyz</div><div> &END CELL</div><div><br></div><div> &COORD</div><div>Au 6.659699 8.651200 0.000000 L3</div><div>Au 11.654600 8.651200 0.000000 L3</div><div>Au 4.162300 1.441900 0.000000 L3</div><div>Au 9.157201 1.441900 0.000000 L3</div><div>Au 6.659800 2.883800 0.000000 L3</div><div>Au 1.665000 2.883800 0.000000 L3</div><div>Au 4.162300 4.325600 0.000000 L3</div><div>Au 9.157200 4.325600 0.000000 L3</div><div>Au 6.659800 5.767500 0.000000 L3</div><div>Au 11.654600 5.767500 0.000000 L3</div><div>Au 9.157200 7.209401 0.000000 L3</div><div>Au 4.162400 7.209401 0.000000 L3</div><div>Au 8.324699 8.651200 2.354600 L3</div><div>Au 13.319500 8.651200 2.354600 L3</div><div>Au 5.827300 1.441900 2.354600 L3</div><div>Au 0.832500 1.441900 2.354600 L3</div><div>Au 8.324700 2.883800 2.354600 L3</div><div>Au 3.329900 2.883800 2.354600 L3</div><div>Au 5.827300 4.325600 2.354600 L3</div><div>Au 10.822100 4.325600 2.354600 L3</div><div>Au 8.324699 5.767500 2.354600 L3</div><div>Au 3.329900 5.767500 2.354600 L3</div><div>Au 10.822100 7.209401 2.354600 L3</div><div>Au 5.827300 7.209401 2.354600 L3</div><div>Au 4.994800 8.651200 4.709200 L3</div><div>Au 9.989599 8.651200 4.709200 L3</div><div>Au 2.497400 1.441900 4.709200 L3</div><div>Au 7.492200 1.441900 4.709200 L3</div><div>Au 4.994800 2.883800 4.709200 L3</div><div>Au 9.989600 2.883800 4.709200 L3</div><div>Au 2.497400 4.325600 4.709200 L3</div><div>Au 7.492199 4.325600 4.709200 L3</div><div>Au 4.994800 5.767500 4.709200 L3</div><div>Au 9.989600 5.767500 4.709200 L3</div><div>Au 7.492200 7.209401 4.709200 L3</div><div>Au 12.487000 7.209401 4.709200 L3</div><div>Au 6.659699 8.651200 7.063800 L2</div><div>Au 11.654600 8.651200 7.063800 L2</div><div>Au 4.162300 1.441900 7.063800 L2</div><div>Au 9.157201 1.441900 7.063800 L2</div><div>Au 6.659800 2.883800 7.063800 L2</div><div>Au 1.665000 2.883800 7.063800 L2</div><div>Au 4.162300 4.325600 7.063800 L2</div><div>Au 9.157200 4.325600 7.063800 L2</div><div>Au 6.659800 5.767500 7.063800 L2</div><div>Au 11.654600 5.767500 7.063800 L2</div><div>Au 9.157200 7.209401 7.063800 L2</div><div>Au 4.162400 7.209401 7.063800 L2</div><div>Au 8.324699 8.651200 9.418400 L2</div><div>Au 13.319500 8.651200 9.418400 L2</div><div>Au 5.827300 1.441900 9.418400 L2</div><div>Au 0.832500 1.441900 9.418400 L2</div><div>Au 8.324700 2.883800 9.418400 L2</div><div>Au 3.329900 2.883800 9.418400 L2</div><div>Au 5.827300 4.325600 9.418400 L2</div><div>Au 10.822100 4.325600 9.418400 L2</div><div>Au 8.324699 5.767500 9.418400 L2</div><div>Au 3.329900 5.767500 9.418400 L2</div><div>Au 10.822100 7.209401 9.418400 L2</div><div>Au 5.827300 7.209401 9.418400 L2</div><div>Au 4.994800 8.651200 11.772900 L2</div><div>Au 9.989599 8.651200 11.772900 L2</div><div>Au 2.497400 1.441900 11.772900 L2</div><div>Au 7.492200 1.441900 11.772900 L2</div><div>Au 4.994800 2.883800 11.772900 L2</div><div>Au 9.989600 2.883800 11.772900 L2</div><div>Au 2.497400 4.325600 11.772900 L2</div><div>Au 7.492199 4.325600 11.772900 L2</div><div>Au 4.994800 5.767500 11.772900 L2</div><div>Au 9.989600 5.767500 11.772900 L2</div><div>Au 7.492200 7.209401 11.772900 L2</div><div>Au 12.487000 7.209401 11.772900 L2</div><div>Au 6.659699 8.651200 14.127601 L1</div><div>Au 11.654600 8.651200 14.127601 L1</div><div>Au 4.162300 1.441900 14.127601 L1</div><div>Au 9.157201 1.441900 14.127601 L1</div><div>Au 6.659800 2.883800 14.127601 L1</div><div>Au 1.665000 2.883800 14.127601 L1</div><div>Au 4.162300 4.325600 14.127601 L1</div><div>Au 9.157200 4.325600 14.127601 L1</div><div>Au 6.659800 5.767500 14.127601 L1</div><div>Au 11.654600 5.767500 14.127601 L1</div><div>Au 9.157200 7.209401 14.127601 L1</div><div>Au 4.162400 7.209401 14.127601 L1</div><div>Au 8.324699 8.651200 16.482201 L1</div><div>Au 13.319500 8.651200 16.482201 L1</div><div>Au 5.827300 1.441900 16.482201 L1</div><div>Au 0.832500 1.441900 16.482201 L1</div><div>Au 8.324700 2.883800 16.482201 L1</div><div>Au 3.329900 2.883800 16.482201 L1</div><div>Au 5.827300 4.325600 16.482201 L1</div><div>Au 10.822100 4.325600 16.482201 L1</div><div>Au 8.324699 5.767500 16.482201 L1</div><div>Au 3.329900 5.767500 16.482201 L1</div><div>Au 10.822100 7.209401 16.482201 L1</div><div>Au 5.827300 7.209401 16.482201 L1</div><div>Au 4.994800 8.651200 18.836800 L1</div><div>Au 9.989599 8.651200 18.836800 L1</div><div>Au 2.497400 1.441900 18.836800 L1</div><div>Au 7.492200 1.441900 18.836800 L1</div><div>Au 4.994800 2.883800 18.836800 L1</div><div>Au 9.989600 2.883800 18.836800 L1</div><div>Au 2.497400 4.325600 18.836800 L1</div><div>Au 7.492199 4.325600 18.836800 L1</div><div>Au 4.994800 5.767500 18.836800 L1</div><div>Au 9.989600 5.767500 18.836800 L1</div><div>Au 7.492200 7.209401 18.836800 L1</div><div>Au 12.487000 7.209401 18.836800 L1</div><div>Au 6.659699 8.651200 21.191401 L0</div><div>Au 11.654600 8.651200 21.191401 L0</div><div>Au 4.162300 1.441900 21.191401 L0</div><div>Au 9.157201 1.441900 21.191401 L0</div><div>Au 6.659800 2.883800 21.191401 L0</div><div>Au 1.665000 2.883800 21.191401 L0</div><div>Au 4.162300 4.325600 21.191401 L0</div><div>Au 9.157200 4.325600 21.191401 L0</div><div>Au 6.659800 5.767500 21.191401 L0</div><div>Au 11.654600 5.767500 21.191401 L0</div><div>Au 9.157200 7.209401 21.191401 L0</div><div>Au 4.162400 7.209401 21.191401 L0</div><div>Au 8.324699 8.651200 23.546001 L0</div><div>Au 13.319500 8.651200 23.546001 L0</div><div>Au 5.827300 1.441900 23.546001 L0</div><div>Au 0.832500 1.441900 23.546001 L0</div><div>Au 8.324700 2.883800 23.546001 L0</div><div>Au 3.329900 2.883800 23.546001 L0</div><div>Au 5.827300 4.325600 23.546001 L0</div><div>Au 10.822100 4.325600 23.546001 L0</div><div>Au 8.324699 5.767500 23.546001 L0</div><div>Au 3.329900 5.767500 23.546001 L0</div><div>Au 10.822100 7.209401 23.546001 L0</div><div>Au 5.827300 7.209401 23.546001 L0</div><div>Au 4.994800 8.651200 25.900501 L0</div><div>Au 9.989599 8.651200 25.900501 L0</div><div>Au 2.497400 1.441900 25.900501 L0</div><div>Au 7.492200 1.441900 25.900501 L0</div><div>Au 4.994800 2.883800 25.900501 L0</div><div>Au 9.989600 2.883800 25.900501 L0</div><div>Au 2.497400 4.325600 25.900501 L0</div><div>Au 7.492199 4.325600 25.900501 L0</div><div>Au 4.994800 5.767500 25.900501 L0</div><div>Au 9.989600 5.767500 25.900501 L0</div><div>Au 7.492200 7.209401 25.900501 L0</div><div>Au 12.487000 7.209401 25.900501 L0</div><div>H 6.135220 6.365897 30.845380999999996 S</div><div>C 7.017228 6.097746 31.434368 S</div><div>C 6.994224 6.248103 32.813154 S</div><div>H 6.098742 6.637346 33.306813 S</div><div>C 8.133347 5.918045 33.593515 S</div><div>N 8.135972 6.121728 34.96992 S</div><div>C 9.283717 5.416500 32.931788 S</div><div>H 10.170585 5.157507 33.518111 S</div><div>C 9.297813 5.276695 31.552042 S</div><div>H 10.197830 4.902434 31.055082999999996 S</div><div>C 8.171635 5.619315 30.740966 S</div><div>S 8.223920 5.494425 29.018895999999998 S</div><div>C 4.827984 7.907365 39.047452 S</div><div>C 5.691122 8.980087 39.492661 S</div><div>C 6.628941 9.260723 38.420794 S</div><div>C 6.346789 8.379585 37.315127 S</div><div>C 5.223137 7.544895 37.696557999999996 S</div><div>C 5.220366 6.198122 37.315154 S</div><div>C 6.239676 5.692897 36.430504 S</div><div>C 7.092373 6.615593 35.800297 S</div><div>C 7.360399 7.879104 36.473791 S</div><div>C 8.772153 8.153042 36.806324 S</div><div>C 9.024763 9.018179 37.907789 S</div><div>C 7.951706 9.593769 38.702919 S</div><div>C 8.381148 9.686503 40.093328 S</div><div>C 7.479693 9.418714 41.134721 S</div><div>C 6.108102 9.053539 40.827678 S</div><div>C 5.689614 8.032401 41.773621 S</div><div>C 6.801672 7.769768 42.6741 S</div><div>C 7.907322 8.630513 42.28236 S</div><div>C 9.226157 8.154264 42.355087 S</div><div>C 10.160555 8.448496 41.281264 S</div><div>C 9.736751 9.192084 40.166714999999996 S</div><div>C 10.133673 8.797588 38.823617 S</div><div>C 10.959517 7.690608 38.654945 S</div><div>C 10.718543 6.796197 37.553504 S</div><div>C 9.705500 7.029899 36.600597 S</div><div>C 9.170635 5.864939 35.912309 S</div><div>C 9.176350 4.631827 36.588797 S</div><div>C 7.974382 3.869325 36.984809999999996 S</div><div>C 6.636718 4.350097 36.912766 S</div><div>C 5.722062 4.033425 38.021296 S</div><div>C 6.118268 3.261915 39.123129 S</div><div>C 7.471094 2.771700 39.195458 S</div><div>C 8.368667 3.078451 38.165104 S</div><div>C 9.732238 3.407868 38.52316 S</div><div>C 10.194160 4.399479 37.583352 S</div><div>C 11.009902 5.450755 38.01226 S</div><div>C 11.415622 5.521570 39.404651 S</div><div>C 11.400043 6.915571 39.80163 S</div><div>C 11.005926 7.282449 41.091696 S</div><div>C 10.591882 6.259820 42.041101 S</div><div>C 9.488309 6.797750 42.821909 S</div><div>C 8.419827 5.964579 43.192257 S</div><div>C 7.052556 6.459408 43.115365 S</div><div>C 6.203670 5.365352 42.670165 S</div><div>C 7.043674 4.195483 42.462704 S</div><div>C 8.412519 4.565039 42.791239 S</div><div>C 9.474857 4.049382 42.034903 S</div><div>C 10.585765 4.909800 41.655689 S</div><div>C 11.001566 4.536764 40.312818 S</div><div>C 10.142125 3.460559 39.861482 S</div><div>C 9.204899 3.153182 40.922586 S</div><div>C 7.890094 2.807836 40.592369 S</div><div>C 6.790913 3.334067 41.381336 S</div><div>C 5.690549 3.607614 40.471871 S</div><div>C 4.871910 4.720446 40.6883 S</div><div>C 5.134144 5.619621 41.797615 S</div><div>C 4.874011 6.976134 41.341005 S</div><div>C 4.443619 6.911500 39.955932 S</div><div>C 4.449165 5.516640 39.551786 S</div><div>C 4.856629 5.169441 38.259973 S</div><div>Au 8.324699 5.767500 46.192200 R0</div><div>Au 6.659699 8.651200 48.546803 R0</div><div>Au 11.654600 8.651200 48.546803 R0</div><div>Au 4.162300 1.441900 48.546803 R0</div><div>Au 9.157201 1.441900 48.546803 R0</div><div>Au 6.659800 2.883800 48.546803 R0</div><div>Au 1.665000 2.883800 48.546803 R0</div><div>Au 4.162300 4.325600 48.546803 R0</div><div>Au 9.157200 4.325600 48.546803 R0</div><div>Au 6.659800 5.767500 48.546803 R0</div><div>Au 11.654600 5.767500 48.546803 R0</div><div>Au 9.157200 7.209401 48.546803 R0</div><div>Au 4.162400 7.209401 48.546803 R0</div><div>Au 8.324699 8.651200 50.901405 R0</div><div>Au 13.319500 8.651200 50.901405 R0</div><div>Au 5.827300 1.441900 50.901405 R0</div><div>Au 0.832500 1.441900 50.901405 R0</div><div>Au 8.324700 2.883800 50.901405 R0</div><div>Au 3.329900 2.883800 50.901405 R0</div><div>Au 5.827300 4.325600 50.901405 R0</div><div>Au 10.822100 4.325600 50.901405 R0</div><div>Au 8.324699 5.767500 50.901405 R0</div><div>Au 3.329900 5.767500 50.901405 R0</div><div>Au 10.822100 7.209401 50.901405 R0</div><div>Au 5.827300 7.209401 50.901405 R0</div><div>Au 4.994800 8.651200 53.255802 R0</div><div>Au 9.989599 8.651200 53.256001 R0</div><div>Au 2.497400 1.441900 53.256001 R0</div><div>Au 7.492200 1.441900 53.256001 R0</div><div>Au 4.994800 2.883800 53.256001 R0</div><div>Au 9.989600 2.883800 53.256001 R0</div><div>Au 2.497400 4.325600 53.256001 R0</div><div>Au 7.492199 4.325600 53.256001 R0</div><div>Au 4.994800 5.767500 53.256001 R0</div><div>Au 9.989600 5.767500 53.256001 R0</div><div>Au 7.492200 7.209401 53.256001 R0</div><div>Au 12.487000 7.209401 53.256001 R0</div><div>Au 6.659699 8.651200 55.610504 R1</div><div>Au 11.654600 8.651200 55.610504 R1</div><div>Au 4.162300 1.441900 55.610504 R1</div><div>Au 9.157201 1.441900 55.610504 R1</div><div>Au 6.659800 2.883800 55.610504 R1</div><div>Au 1.665000 2.883800 55.610504 R1</div><div>Au 4.162300 4.325600 55.610504 R1</div><div>Au 9.157200 4.325600 55.610504 R1</div><div>Au 6.659800 5.767500 55.610504 R1</div><div>Au 11.654600 5.767500 55.610504 R1</div><div>Au 9.157200 7.209401 55.610504 R1</div><div>Au 4.162400 7.209401 55.610504 R1</div><div>Au 8.324699 8.651200 57.965103 R1</div><div>Au 13.319500 8.651200 57.965103 R1</div><div>Au 5.827300 1.441900 57.965103 R1</div><div>Au 0.832500 1.441900 57.965103 R1</div><div>Au 8.324700 2.883800 57.965103 R1</div><div>Au 3.329900 2.883800 57.965103 R1</div><div>Au 5.827300 4.325600 57.965103 R1</div><div>Au 10.822100 4.325600 57.965103 R1</div><div>Au 8.324699 5.767500 57.965103 R1</div><div>Au 3.329900 5.767500 57.965103 R1</div><div>Au 10.822100 7.209401 57.965103 R1</div><div>Au 5.827300 7.209401 57.965103 R1</div><div>Au 4.994800 8.651200 60.319698 R1</div><div>Au 9.989599 8.651200 60.319698 R1</div><div>Au 2.497400 1.441900 60.319698 R1</div><div>Au 7.492200 1.441900 60.319698 R1</div><div>Au 4.994800 2.883800 60.319698 R1</div><div>Au 9.989600 2.883800 60.319698 R1</div><div>Au 2.497400 4.325600 60.319698 R1</div><div>Au 7.492199 4.325600 60.319698 R1</div><div>Au 4.994800 5.767500 60.319698 R1</div><div>Au 9.989600 5.767500 60.319698 R1</div><div>Au 7.492200 7.209401 60.319698 R1</div><div>Au 12.487000 7.209401 60.319698 R1</div><div>Au 6.659699 8.651200 62.674404 R2</div><div>Au 11.654600 8.651200 62.674404 R2</div><div>Au 4.162300 1.441900 62.674404 R2</div><div>Au 9.157201 1.441900 62.674404 R2</div><div>Au 6.659800 2.883800 62.674404 R2</div><div>Au 1.665000 2.883800 62.674404 R2</div><div>Au 4.162300 4.325600 62.674404 R2</div><div>Au 9.157200 4.325600 62.674404 R2</div><div>Au 6.659800 5.767500 62.674404 R2</div><div>Au 11.654600 5.767500 62.674404 R2</div><div>Au 9.157200 7.209401 62.674404 R2</div><div>Au 4.162400 7.209401 62.674404 R2</div><div>Au 8.324699 8.651200 65.028999 R2</div><div>Au 13.319500 8.651200 65.028999 R2</div><div>Au 5.827300 1.441900 65.028999 R2</div><div>Au 0.832500 1.441900 65.028999 R2</div><div>Au 8.324700 2.883800 65.028999 R2</div><div>Au 3.329900 2.883800 65.028999 R2</div><div>Au 5.827300 4.325600 65.028999 R2</div><div>Au 10.822100 4.325600 65.028999 R2</div><div>Au 8.324699 5.767500 65.028999 R2</div><div>Au 3.329900 5.767500 65.028999 R2</div><div>Au 10.822100 7.209401 65.028999 R2</div><div>Au 5.827300 7.209401 65.028999 R2</div><div>Au 4.994800 8.651200 67.383400 R2</div><div>Au 9.989599 8.651200 67.383606 R2</div><div>Au 2.497400 1.441900 67.383606 R2</div><div>Au 7.492200 1.441900 67.383606 R2</div><div>Au 4.994800 2.883800 67.383606 R2</div><div>Au 9.989600 2.883800 67.383606 R2</div><div>Au 2.497400 4.325600 67.383606 R2</div><div>Au 7.492199 4.325600 67.383606 R2</div><div>Au 4.994800 5.767500 67.383606 R2</div><div>Au 9.989600 5.767500 67.383606 R2</div><div>Au 7.492200 7.209401 67.383606 R2</div><div>Au 12.487000 7.209401 67.383606 R2</div><div>Au 6.659699 8.651200 69.738098 R3</div><div>Au 11.654600 8.651200 69.738098 R3</div><div>Au 4.162300 1.441900 69.738098 R3</div><div>Au 9.157201 1.441900 69.738098 R3</div><div>Au 6.659800 2.883800 69.738098 R3</div><div>Au 1.665000 2.883800 69.738098 R3</div><div>Au 4.162300 4.325600 69.738098 R3</div><div>Au 9.157200 4.325600 69.738098 R3</div><div>Au 6.659800 5.767500 69.738098 R3</div><div>Au 11.654600 5.767500 69.738098 R3</div><div>Au 9.157200 7.209401 69.738098 R3</div><div>Au 4.162400 7.209401 69.738098 R3</div><div>Au 8.324699 8.651200 72.092697 R3</div><div>Au 13.319500 8.651200 72.092697 R3</div><div>Au 5.827300 1.441900 72.092697 R3</div><div>Au 0.832500 1.441900 72.092697 R3</div><div>Au 8.324700 2.883800 72.092697 R3</div><div>Au 3.329900 2.883800 72.092697 R3</div><div>Au 5.827300 4.325600 72.092697 R3</div><div>Au 10.822100 4.325600 72.092697 R3</div><div>Au 8.324699 5.767500 72.092697 R3</div><div>Au 3.329900 5.767500 72.092697 R3</div><div>Au 10.822100 7.209401 72.092697 R3</div><div>Au 5.827300 7.209401 72.092697 R3</div><div>Au 4.994800 8.651200 74.447304 R3</div><div>Au 9.989599 8.651200 74.447304 R3</div><div>Au 2.497400 1.441900 74.447304 R3</div><div>Au 7.492200 1.441900 74.447304 R3</div><div>Au 4.994800 2.883800 74.447304 R3</div><div>Au 9.989600 2.883800 74.447304 R3</div><div>Au 2.497400 4.325600 74.447304 R3</div><div>Au 7.492199 4.325600 74.447304 R3</div><div>Au 4.994800 5.767500 74.447304 R3</div><div>Au 9.989600 5.767500 74.447304 R3</div><div>Au 7.492200 7.209401 74.447304 R3</div><div>Au 12.487000 7.209401 74.447304 R3</div><div><br></div><div> &END COORD</div><div><br></div><div> &KIND Au</div><div> BASIS_SET SZV-MOLOPT-SR-GTH</div><div> POTENTIAL GTH-PBE-q11</div><div> &END KIND</div><div> &KIND C</div><div> BASIS_SET TZVP-MOLOPT-GTH</div><div> POTENTIAL GTH-PBE-q4</div><div> &END KIND</div><div> &KIND S</div><div> BASIS_SET TZVP-MOLOPT-GTH</div><div> POTENTIAL GTH-PBE-q6</div><div> &END KIND</div><div> &KIND H</div><div> BASIS_SET TZVP-MOLOPT-GTH</div><div> POTENTIAL GTH-PBE-q1</div><div> &END KIND</div><div> &KIND N</div><div> BASIS_SET TZVP-MOLOPT-GTH</div><div> POTENTIAL GTH-PBE-q5</div><div> &END KIND</div><div> &END SUBSYS</div><div>&END FORCE_EVAL</div><div><br></div><div>&FORCE_EVAL</div><div> METHOD Quickstep</div><div><br></div><div> &DFT</div><div> BASIS_SET_FILE_NAME ${basis_set_path}</div><div> POTENTIAL_FILE_NAME ${potential_path}</div><div> WFN_RESTART_FILE_NAME Au-4TPA-C60-Au-lead1.kp</div><div><br></div><div> &MGRID</div><div> CUTOFF ${cutoff}</div><div> &END MGRID</div><div><br></div><div> &SCF</div><div> MAX_SCF ${max_scf}</div><div> EPS_SCF ${eps_scf}</div><div> SCF_GUESS restart</div><div> ADDED_MOS ${added_mos}</div><div><br></div><div> &SMEAR</div><div> ELECTRONIC_TEMPERATURE [K] ${temperature}</div><div> METHOD fermi_dirac</div><div> &END SMEAR</div><div><br></div><div> &MIXING</div><div> ALPHA 0.1</div><div> METHOD broyden_mixing</div><div> NBUFFER 4</div><div> &END MIXING</div><div><br></div><div> &PRINT</div><div> &RESTART</div><div> FILENAME lead1-RESTART</div><div> &END RESTART</div><div> &END PRINT</div><div> &END SCF</div><div><br></div><div> &POISSON</div><div> PERIODIC xyz</div><div> &END POISSON</div><div><br></div><div> &XC</div><div> &XC_FUNCTIONAL ${xc_functional}</div><div> &END XC_FUNCTIONAL</div><div> &END XC</div><div><br></div><div> &KPOINTS</div><div> SCHEME MONKHORST-PACK 6 6 6</div><div> SYMMETRY OFF</div><div> EPS_GEO 1.e-3</div><div> FULL_GRID ON</div><div> &END KPOINTS</div><div> &END DFT</div><div><br></div><div> &SUBSYS</div><div> &CELL</div><div> # Lattice constant = 2.920 Angstroms</div><div> A 9.<a href="tel:(989)%20600-0000" value="+19896000000" rel="nofollow" target="_blank">9896000000</a> 0.0000000000 0.0000000000</div><div> B 4.9948000000 8.<a href="tel:(651)%20200-0000" value="+16512000000" rel="nofollow" target="_blank">6512000000</a> 0.0000000000</div><div> C 0.0000000000 0.0000000000 7.0638000000</div><div> #PERIODIC xyz</div><div> &END CELL</div><div><br></div><div> &COORD</div><div>Au 6.659699 8.651200 7.063800 L2</div><div>Au 11.654600 8.651200 7.063800 L2</div><div>Au 4.162300 1.441900 7.063800 L2</div><div>Au 9.157201 1.441900 7.063800 L2</div><div>Au 6.659800 2.883800 7.063800 L2</div><div>Au 1.665000 2.883800 7.063800 L2</div><div>Au 4.162300 4.325600 7.063800 L2</div><div>Au 9.157200 4.325600 7.063800 L2</div><div>Au 6.659800 5.767500 7.063800 L2</div><div>Au 11.654600 5.767500 7.063800 L2</div><div>Au 9.157200 7.209401 7.063800 L2</div><div>Au 4.162400 7.209401 7.063800 L2</div><div>Au 8.324699 8.651200 9.418400 L2</div><div>Au 13.319500 8.651200 9.418400 L2</div><div>Au 5.827300 1.441900 9.418400 L2</div><div>Au 0.832500 1.441900 9.418400 L2</div><div>Au 8.324700 2.883800 9.418400 L2</div><div>Au 3.329900 2.883800 9.418400 L2</div><div>Au 5.827300 4.325600 9.418400 L2</div><div>Au 10.822100 4.325600 9.418400 L2</div><div>Au 8.324699 5.767500 9.418400 L2</div><div>Au 3.329900 5.767500 9.418400 L2</div><div>Au 10.822100 7.209401 9.418400 L2</div><div>Au 5.827300 7.209401 9.418400 L2</div><div>Au 4.994800 8.651200 11.772900 L2</div><div>Au 9.989599 8.651200 11.772900 L2</div><div>Au 2.497400 1.441900 11.772900 L2</div><div>Au 7.492200 1.441900 11.772900 L2</div><div>Au 4.994800 2.883800 11.772900 L2</div><div>Au 9.989600 2.883800 11.772900 L2</div><div>Au 2.497400 4.325600 11.772900 L2</div><div>Au 7.492199 4.325600 11.772900 L2</div><div>Au 4.994800 5.767500 11.772900 L2</div><div>Au 9.989600 5.767500 11.772900 L2</div><div>Au 7.492200 7.209401 11.772900 L2</div><div>Au 12.487000 7.209401 11.772900 L2</div><div> &END COORD</div><div><br></div><div> &KIND Au</div><div> BASIS_SET SZV-MOLOPT-SR-GTH</div><div> POTENTIAL GTH-PBE-q11</div><div> &END KIND</div><div> &END SUBSYS</div><div>&END FORCE_EVAL</div><div><br></div><div>&FORCE_EVAL</div><div> METHOD Quickstep</div><div><br></div><div> &DFT</div><div> BASIS_SET_FILE_NAME ${basis_set_path}</div><div> POTENTIAL_FILE_NAME ${potential_path}</div><div> WFN_RESTART_FILE_NAME Au-4TPA-C60-Au-lead2.kp</div><div><br></div><div> &MGRID</div><div> CUTOFF ${cutoff}</div><div> &END MGRID</div><div><br></div><div> &SCF</div><div> MAX_SCF ${max_scf}</div><div> EPS_SCF ${eps_scf}</div><div> SCF_GUESS restart</div><div> ADDED_MOS ${added_mos}</div><div><br></div><div> &SMEAR</div><div> ELECTRONIC_TEMPERATURE [K] ${temperature}</div><div> METHOD fermi_dirac</div><div> &END SMEAR</div><div><br></div><div> &MIXING</div><div> ALPHA 0.1</div><div> METHOD broyden_mixing</div><div> NBUFFER 4</div><div> &END MIXING</div><div><br></div><div> &PRINT</div><div> &RESTART</div><div> FILENAME lead2-RESTART</div><div> &END RESTART</div><div> &END PRINT</div><div> &END SCF</div><div><br></div><div> &POISSON</div><div> PERIODIC xyz</div><div> &END POISSON</div><div><br></div><div> &XC</div><div> &XC_FUNCTIONAL ${xc_functional}</div><div> &END XC_FUNCTIONAL</div><div> &END XC</div><div><br></div><div> &KPOINTS</div><div> SCHEME MONKHORST-PACK 6 6 6</div><div> SYMMETRY OFF</div><div> EPS_GEO 1.e-3</div><div> FULL_GRID ON</div><div> &END KPOINTS</div><div> &END DFT</div><div><br></div><div> &SUBSYS</div><div> &CELL</div><div> # Lattice constant = 2.920 Angstroms</div><div> A 9.<a href="tel:(989)%20600-0000" value="+19896000000" rel="nofollow" target="_blank">9896000000</a> 0.0000000000 0.0000000000</div><div> B 4.9948000000 8.<a href="tel:(651)%20200-0000" value="+16512000000" rel="nofollow" target="_blank">6512000000</a> 0.0000000000</div><div> C 0.0000000000 0.0000000000 7.0638000000</div><div> PERIODIC xyz</div><div> &END CELL</div><div><br></div><div> &COORD</div><div>Au 6.659699 8.651200 62.674404 R2</div><div>Au 11.654600 8.651200 62.674404 R2</div><div>Au 4.162300 1.441900 62.674404 R2</div><div>Au 9.157201 1.441900 62.674404 R2</div><div>Au 6.659800 2.883800 62.674404 R2</div><div>Au 1.665000 2.883800 62.674404 R2</div><div>Au 4.162300 4.325600 62.674404 R2</div><div>Au 9.157200 4.325600 62.674404 R2</div><div>Au 6.659800 5.767500 62.674404 R2</div><div>Au 11.654600 5.767500 62.674404 R2</div><div>Au 9.157200 7.209401 62.674404 R2</div><div>Au 4.162400 7.209401 62.674404 R2</div><div>Au 8.324699 8.651200 65.028999 R2</div><div>Au 13.319500 8.651200 65.028999 R2</div><div>Au 5.827300 1.441900 65.028999 R2</div><div>Au 0.832500 1.441900 65.028999 R2</div><div>Au 8.324700 2.883800 65.028999 R2</div><div>Au 3.329900 2.883800 65.028999 R2</div><div>Au 5.827300 4.325600 65.028999 R2</div><div>Au 10.822100 4.325600 65.028999 R2</div><div>Au 8.324699 5.767500 65.028999 R2</div><div>Au 3.329900 5.767500 65.028999 R2</div><div>Au 10.822100 7.209401 65.028999 R2</div><div>Au 5.827300 7.209401 65.028999 R2</div><div>Au 4.994800 8.651200 67.383400 R2</div><div>Au 9.989599 8.651200 67.383606 R2</div><div>Au 2.497400 1.441900 67.383606 R2</div><div>Au 7.492200 1.441900 67.383606 R2</div><div>Au 4.994800 2.883800 67.383606 R2</div><div>Au 9.989600 2.883800 67.383606 R2</div><div>Au 2.497400 4.325600 67.383606 R2</div><div>Au 7.492199 4.325600 67.383606 R2</div><div>Au 4.994800 5.767500 67.383606 R2</div><div>Au 9.989600 5.767500 67.383606 R2</div><div>Au 7.492200 7.209401 67.383606 R2</div><div>Au 12.487000 7.209401 67.383606 R2</div><div> &END COORD</div><div><br></div><div> &KIND Au</div><div> BASIS_SET SZV-MOLOPT-SR-GTH</div><div> POTENTIAL GTH-PBE-q11</div><div> &END KIND</div><div> &END SUBSYS</div><div>&END FORCE_EVAL</div><div><br></div></div></blockquote></div></blockquote></div></blockquote></div>