Dear Dr 
Sergey Chulkov,<div><br></div><div>Thank you for your help!</div><div><br></div><div>Best regards,</div><div>Mengxuan<br><div><br></div></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2020年12月1日星期二 UTC 下午7:03:21<Sergey Chulkov> 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;">Hi Mengxuan<br><br>k-points for the entire system are not supported yet. They are not crucial in this particular case. However, you may still consider using a k-point mesh to accurately sample Brillouin zones of each bulk contact.<br><br>Please keep in mind that the algorithm assumes semi-infinite bulk contacts with tri-diagonal Hamiltonian matrices. The size of the unit cell of each bulk contact should be large enough, so electrons from the cell can only interact with electrons from the nearest (first) adjacent cell and not with electrons from the second adjacent cell. NEGF code prints the number of electrons per bulk unit cell for each contact ("Electronic density of the isolated contact unit cell:"). If the printed number is much smaller than the actual number of electrons in the unit cell, then the size of this unit cell needs to be increased.<br><br>Best wishes,<br>Sergey<br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, December 1, 2020 at 12:56:20 PM UTC <a href data-email-masked rel="nofollow">lim...@outlook.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear cp2k users,<div><br></div><div>I'm new to cp2k and NEGF calculations. Recently I found model inputs in <a href="https://github.com/schulkov/cp2k/tree/negf_samples/tests/QS/regtest-negf-fft" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://github.com/schulkov/cp2k/tree/negf_samples/tests/QS/regtest-negf-fft&source=gmail&ust=1606940696474000&usg=AFQjCNG-kcc4eTT9_bvlUoRVYXRiYSoBVA">https://github.com/schulkov/cp2k/tree/negf_samples/tests/QS/regtest-negf-fft</a>. I'm confused by the *kpoints.inp. Why doesn't Force_EVAL 0 (the entrie system) section include kpoints section? Is it calculated on gamma point?</div><div><br></div><div>Here is the inputs</div><div><br>@SET project      au111_c6h4s2_kpoints_0.50V<br><br>@SET fermi_level  0.38253510<br><br>@SET v_bias_volt  0.50<br><br>@SET temperature  293.0<br><br>
<br><br>@SET basis_set_path BASIS_MOLOPT<br><br>@SET potential_path GTH_POTENTIALS<br><br>
<br><br>@SET xc_functional  pade<br><br>
<br><br>@SET cutoff         500<br><br>@SET added_mos      10000<br><br>@SET max_scf        300<br><br>@SET eps_scf        1e-7<br><br>
<br><br>&GLOBAL<br><br>   PROJECT              ${project}<br><br>   RUN_TYPE             negf<br><br>   PRINT_LEVEL          low<br><br>   EXTENDED_FFT_LENGTHS .true.<br><br>&END GLOBAL<br><br>
<br><br>&MULTIPLE_FORCE_EVALS<br><br>   # Order in which the input file parser should store force environments.<br><br>   #<br><br>   # 'FORCE_EVAL_ORDER a b c' means that the a-th force environment --<br><br>   # which holds the entire system -- will have the internal index '0',<br><br>   # while the b-th and c-th force environments -- which correspond to the<br><br>   # 1st and 2nd semi-infinite electrodes respectively -- will have<br><br>   # the internal indices '1' and '2'. Note that internal indices start from 0.<br><br>   #<br><br>   FORCE_EVAL_ORDER 1 2 3<br><br>
<br><br>   # Different force environments contain non-identical molecular structures.<br><br>   # By default, the input parser ignores 'subsys' sections from all but the force<br><br>   # environment with the internal index '0'.<br><br>   MULTIPLE_SUBSYS .true.<br><br>&END<br><br>
<br><br>&NEGF<br><br>   &CONTACT<br><br>      FORCE_EVAL_SECTION 1<br><br>
<br><br>      &BULK_REGION<br><br>         MOLNAME L2 L3<br><br>      &END<br><br>      &SCREENING_REGION<br><br>         MOLNAME L1<br><br>      &END<br><br>
<br><br>      # comment the next line to recompute Fermi level for this (bulk) contact from scratch<br><br>      FERMI_LEVEL  ${fermi_level}<br><br>      TEMPERATURE [K] ${temperature}<br><br>      ELECTRIC_POTENTIAL [eV] ${v_bias_volt}/2<br><br>   &END CONTACT<br><br>
<br><br>   &CONTACT<br><br>      FORCE_EVAL_SECTION 2<br><br>
<br><br>      &BULK_REGION<br><br>         MOLNAME R2 R3<br><br>      &END<br><br>      &SCREENING_REGION<br><br>         MOLNAME R1<br><br>      &END<br><br>
<br><br>      # comment the next line to recompute Fermi level for this (bulk) contact from scratch.<br><br>      # Alternatively the keyword REFINE_FERMI_LEVEL can be given, so the next line will be<br><br>      # interpreted as an initial guess<br><br>      FERMI_LEVEL  ${fermi_level}<br><br>      TEMPERATURE [K] ${temperature}<br><br>      ELECTRIC_POTENTIAL [eV] -${v_bias_volt}/2<br><br>   &END CONTACT<br><br>
<br><br>   &SCATTERING_REGION<br><br>      MOLNAME L0 S R0<br><br>   &END SCATTERING_REGION<br><br>
<br><br>   &MIXING<br><br>      ALPHA   0.05<br><br>      METHOD  broyden_mixing<br><br>      NBUFFER 8<br><br>   &END MIXING<br><br>
<br><br>   INTEGRATION_MIN_POINTS 64<br><br>   INTEGRATION_MAX_POINTS 768<br><br>
<br><br>   ENERGY_LBOUND -3.0<br><br>   EPS_DENSITY   1e-4<br><br>   EPS_SCF       1e-3<br><br>   MAX_SCF         24<br><br>
<br><br>   #V_SHIFT           0.07621247<br><br>   V_SHIFT_MAX_ITERS   30<br><br>
<br><br>   # split available MPI processes into a number of groups with 12 processes per group;<br><br>   # each group will then compute lesser Green's functions at its own set of energy points<br><br>   #NPROC_POINT 12<br><br>
<br><br>   # recompute retarded surface Green's function at every NEGF self-consistent iteration.<br><br>   # In case of NEGF calculations with applied bias, it may be worth to disable caching,<br><br>   # so adaptive integration routines will prefer points that minimised overall error<br><br>   # in best possible way to ones that have precomputed Green's functions.<br><br>   DISABLE_CACHE true<br><br>&END NEGF<br><br>
<br><br>&FORCE_EVAL<br><br>   METHOD Quickstep<br><br>
<br><br>   &DFT<br><br>      BASIS_SET_FILE_NAME ${basis_set_path}<br><br>      POTENTIAL_FILE_NAME ${potential_path}<br><br>      WFN_RESTART_FILE_NAME au111_c6h4s2_0.50V.wfn<br><br>
<br><br>      &MGRID<br><br>         CUTOFF ${cutoff}<br><br>      &END MGRID<br><br>
<br><br>      &SCF<br><br>         MAX_SCF   ${max_scf}<br><br>         EPS_SCF   ${eps_scf}<br><br>         SCF_GUESS restart<br><br>         ADDED_MOS ${added_mos}<br><br>
<br><br>         &SMEAR<br><br>            ELECTRONIC_TEMPERATURE [K] ${temperature}<br><br>            METHOD fermi_dirac<br><br>         &END SMEAR<br><br>
<br><br>         &MIXING<br><br>            ALPHA   0.3<br><br>            METHOD  broyden_mixing<br><br>            NBUFFER 8<br><br>         &END MIXING<br><br>      &END SCF<br><br>
<br><br>      &POISSON<br><br>         PERIODIC xyz<br><br>      &END POISSON<br><br>
<br><br>      &XC<br><br>         &XC_FUNCTIONAL ${xc_functional}<br><br>         &END XC_FUNCTIONAL<br><br>      &END XC<br><br>   &END DFT<br><br>
<br><br>   &SUBSYS<br><br>      &CELL<br><br>         # Lattice constant = 2.920 Angstroms<br><br>         A 8.76000000000       0.0000000000        0.0000000000<br><br>         B 4.3800000000        7.<a href="tel:(586)%20382-5040" value="+15863825040" rel="nofollow" target="_blank">5863825040</a>        0.0000000000<br><br>         C 0.0000000000        0.0000000000       64.<a href="tel:(512)%20879-4640" value="+15128794640" rel="nofollow" target="_blank">5128794640</a><br><br>         PERIODIC xyz<br><br>      &END CELL<br><br>
<br><br>      &COORD<br><br> Au         0.0000000000        0.0000000000        0.0000000000 L3<br><br> Au         2.9200000000        0.0000000000        0.0000000000 L3<br><br> Au         5.8400000000        0.0000000000        0.0000000000 L3<br><br> Au         1.4600000000        2.5287941680        0.0000000000 L3<br><br> Au         4.3800000000        2.5287941680        0.0000000000 L3<br><br> Au         7.3000000000        2.5287941680        0.0000000000 L3<br><br> Au         2.9200000000        5.0575883360        0.0000000000 L3<br><br> Au         5.8400000000        5.0575883360        0.0000000000 L3<br><br> Au         8.7600000000        5.0575883360        0.0000000000 L3<br><br> Au         1.4600000000        0.8429312920        2.3841700720 L3<br><br> Au         4.3800000000        0.8429312920        2.3841700720 L3<br><br> Au         7.3000000000        0.8429312920        2.3841700720 L3<br><br> Au         2.9200000000        3.3717254600        2.3841700720 L3<br><br> Au         5.8400000000        3.3717254600        2.3841700720 L3<br><br> Au         8.7600000000        3.3717254600        2.3841700720 L3<br><br> Au         4.3800000000        5.<a href="tel:(900)%20519-6280" value="+19005196280" rel="nofollow" target="_blank">9005196280</a>        2.3841700720 L3<br><br> Au         7.3000000000        5.<a href="tel:(900)%20519-6280" value="+19005196280" rel="nofollow" target="_blank">9005196280</a>        2.3841700720 L3<br><br> Au        10.2200000000        5.<a href="tel:(900)%20519-6280" value="+19005196280" rel="nofollow" target="_blank">9005196280</a>        2.3841700720 L3<br><br> Au         0.0000000000        1.6858628760        4.7683401440 L3<br><br> Au         2.9200000000        1.6858628760        4.7683401440 L3<br><br> Au         5.8400000000        1.6858628760        4.7683401440 L3<br><br> Au         1.4600000000        4.<a href="tel:(214)%20657-0440" value="+12146570440" rel="nofollow" target="_blank">2146570440</a>        4.7683401440 L3<br><br> Au         4.3800000000        4.<a href="tel:(214)%20657-0440" value="+12146570440" rel="nofollow" target="_blank">2146570440</a>        4.7683401440 L3<br><br> Au         7.3000000000        4.<a href="tel:(214)%20657-0440" value="+12146570440" rel="nofollow" target="_blank">2146570440</a>        4.7683401440 L3<br><br> Au         2.9200000000        6.<a href="tel:(743)%20451-2120" value="+17434512120" rel="nofollow" target="_blank">7434512120</a>        4.7683401440 L3<br><br> Au         5.8400000000        6.<a href="tel:(743)%20451-2120" value="+17434512120" rel="nofollow" target="_blank">7434512120</a>        4.7683401440 L3<br><br> Au         8.7600000000        6.<a href="tel:(743)%20451-2120" value="+17434512120" rel="nofollow" target="_blank">7434512120</a>        4.7683401440 L3<br><br> Au         0.0000000000        0.0000000000        7.1525099240 L2<br><br> Au         2.9200000000        0.0000000000        7.1525099240 L2<br><br> Au         5.8400000000        0.0000000000        7.1525099240 L2<br><br> Au         1.4600000000        2.5287941680        7.1525099240 L2<br><br> Au         4.3800000000        2.5287941680        7.1525099240 L2<br><br> Au         7.3000000000        2.5287941680        7.1525099240 L2<br><br> Au         2.9200000000        5.0575883360        7.1525099240 L2<br><br> Au         5.8400000000        5.0575883360        7.1525099240 L2<br><br> Au         8.7600000000        5.0575883360        7.1525099240 L2<br><br> Au         1.4600000000        0.8429312920        9.5366799960 L2<br><br> Au         4.3800000000        0.8429312920        9.5366799960 L2<br><br> Au         7.3000000000        0.8429312920        9.5366799960 L2<br><br> Au         2.9200000000        3.3717254600        9.5366799960 L2<br><br> Au         5.8400000000        3.3717254600        9.5366799960 L2<br><br> Au         8.7600000000        3.3717254600        9.5366799960 L2<br><br> Au         4.3800000000        5.<a href="tel:(900)%20519-6280" value="+19005196280" rel="nofollow" target="_blank">9005196280</a>        9.5366799960 L2<br><br> Au         7.3000000000        5.<a href="tel:(900)%20519-6280" value="+19005196280" rel="nofollow" target="_blank">9005196280</a>        9.5366799960 L2<br><br> Au        10.2200000000        5.<a href="tel:(900)%20519-6280" value="+19005196280" rel="nofollow" target="_blank">9005196280</a>        9.5366799960 L2<br><br> Au         0.0000000000        1.6858628760       <a href="tel:(920)%20850-0680" value="+19208500680" rel="nofollow" target="_blank">11.9208500680</a> L2<br><br> Au         2.9200000000        1.6858628760       <a href="tel:(920)%20850-0680" value="+19208500680" rel="nofollow" target="_blank">11.9208500680</a> L2<br><br> Au         5.8400000000        1.6858628760       <a href="tel:(920)%20850-0680" value="+19208500680" rel="nofollow" target="_blank">11.9208500680</a> L2<br><br> Au         1.4600000000        4.<a href="tel:(214)%20657-0440" value="+12146570440" rel="nofollow" target="_blank">2146570440</a>       <a href="tel:(920)%20850-0680" value="+19208500680" target="_blank" rel="nofollow">11.9208500680</a> L2<br><br> Au         4.3800000000        4.<a href="tel:(214)%20657-0440" value="+12146570440" rel="nofollow" target="_blank">2146570440</a>       <a href="tel:(920)%20850-0680" value="+19208500680" target="_blank" rel="nofollow">11.9208500680</a> L2<br><br> Au         7.3000000000        4.<a href="tel:(214)%20657-0440" value="+12146570440" rel="nofollow" target="_blank">2146570440</a>       <a href="tel:(920)%20850-0680" value="+19208500680" target="_blank" rel="nofollow">11.9208500680</a> L2<br><br> Au         2.9200000000        6.<a href="tel:(743)%20451-2120" value="+17434512120" rel="nofollow" target="_blank">7434512120</a>       <a href="tel:(920)%20850-0680" value="+19208500680" target="_blank" rel="nofollow">11.9208500680</a> L2<br><br> Au         5.8400000000        6.<a href="tel:(743)%20451-2120" value="+17434512120" rel="nofollow" target="_blank">7434512120</a>       <a href="tel:(920)%20850-0680" value="+19208500680" target="_blank" rel="nofollow">11.9208500680</a> L2<br><br> Au         8.7600000000        6.<a href="tel:(743)%20451-2120" value="+17434512120" rel="nofollow" target="_blank">7434512120</a>       <a href="tel:(920)%20850-0680" value="+19208500680" target="_blank" rel="nofollow">11.9208500680</a> L2<br><br> Au         0.0000000000        0.0000000000       14.3050198480 L1<br><br> Au         2.9200000000        0.0000000000       14.3050198480 L1<br><br> Au         5.8400000000        0.0000000000       14.3050198480 L1<br><br> Au         1.4600000000        2.5287941680       14.3050198480 L1<br><br> Au         4.3800000000        2.5287941680       14.3050198480 L1<br><br> Au         7.3000000000        2.5287941680       14.3050198480 L1<br><br> Au         2.9200000000        5.0575883360       14.3050198480 L1<br><br> Au         5.8400000000        5.0575883360       14.3050198480 L1<br><br> Au         8.7600000000        5.0575883360       14.3050198480 L1<br><br> Au         1.4600000000        0.8429312920       16.6891899200 L1<br><br> Au         4.3800000000        0.8429312920       16.6891899200 L1<br><br> Au         7.3000000000        0.8429312920       16.6891899200 L1<br><br> Au         2.9200000000        3.3717254600       16.6891899200 L1<br><br> Au         5.8400000000        3.3717254600       16.6891899200 L1<br><br> Au         8.7600000000        3.3717254600       16.6891899200 L1<br><br> Au         4.3800000000        5.<a href="tel:(900)%20519-6280" value="+19005196280" rel="nofollow" target="_blank">9005196280</a>       16.6891899200 L1<br><br> Au         7.3000000000        5.<a href="tel:(900)%20519-6280" value="+19005196280" rel="nofollow" target="_blank">9005196280</a>       16.6891899200 L1<br><br> Au        10.2200000000        5.<a href="tel:(900)%20519-6280" value="+19005196280" rel="nofollow" target="_blank">9005196280</a>       16.6891899200 L1<br><br> Au         0.0000000000        1.6858628760       19.0733599920 L1<br><br> Au         2.9200000000        1.6858628760       19.0733599920 L1<br><br> Au         5.8400000000        1.6858628760       19.0733599920 L1<br><br> Au         1.4600000000        4.<a href="tel:(214)%20657-0440" value="+12146570440" rel="nofollow" target="_blank">2146570440</a>       19.0733599920 L1<br><br> Au         4.3800000000        4.<a href="tel:(214)%20657-0440" value="+12146570440" rel="nofollow" target="_blank">2146570440</a>       19.0733599920 L1<br><br> Au         7.3000000000        4.<a href="tel:(214)%20657-0440" value="+12146570440" rel="nofollow" target="_blank">2146570440</a>       19.0733599920 L1<br><br> Au         2.9200000000        6.<a href="tel:(743)%20451-2120" value="+17434512120" rel="nofollow" target="_blank">7434512120</a>       19.0733599920 L1<br><br> Au         5.8400000000        6.<a href="tel:(743)%20451-2120" value="+17434512120" rel="nofollow" target="_blank">7434512120</a>       19.0733599920 L1<br><br> Au         8.7600000000        6.<a href="tel:(743)%20451-2120" value="+17434512120" rel="nofollow" target="_blank">7434512120</a>       19.0733599920 L1<br><br> Au         0.0000000000        0.0000000000       21.4575297720 L0<br><br> Au         2.9200000000        0.0000000000       21.4575297720 L0<br><br> Au         5.8400000000        0.0000000000       21.4575297720 L0<br><br> Au         1.4600000000        2.5287941680       21.4575297720 L0<br><br> Au         4.3800000000        2.5287941680       21.4575297720 L0<br><br> Au         7.3000000000        2.5287941680       21.4575297720 L0<br><br> Au         2.9200000000        5.0575883360       21.4575297720 L0<br><br> Au         5.8400000000        5.0575883360       21.4575297720 L0<br><br> Au         8.7600000000        5.0575883360       21.4575297720 L0<br><br> Au         1.4600000000        0.8429312920       23.8416998440 L0<br><br> Au         4.3800000000        0.8429312920       23.8416998440 L0<br><br> Au         7.3000000000        0.8429312920       23.8416998440 L0<br><br> Au         2.9200000000        3.3717254600       23.8416998440 L0<br><br> Au         5.8400000000        3.3717254600       23.8416998440 L0<br><br> Au         8.7600000000        3.3717254600       23.8416998440 L0<br><br> Au         4.3800000000        5.<a href="tel:(900)%20519-6280" value="+19005196280" rel="nofollow" target="_blank">9005196280</a>       23.8416998440 L0<br><br> Au         7.3000000000        5.<a href="tel:(900)%20519-6280" value="+19005196280" rel="nofollow" target="_blank">9005196280</a>       23.8416998440 L0<br><br> Au        10.2200000000        5.<a href="tel:(900)%20519-6280" value="+19005196280" rel="nofollow" target="_blank">9005196280</a>       23.8416998440 L0<br><br> Au         0.0000000000        1.6858628760       26.<a href="tel:(225)%20869-9160" value="+12258699160" rel="nofollow" target="_blank">2258699160</a> L0<br><br> Au         2.9200000000        1.6858628760       26.<a href="tel:(225)%20869-9160" value="+12258699160" rel="nofollow" target="_blank">2258699160</a> L0<br><br> Au         5.8400000000        1.6858628760       26.<a href="tel:(225)%20869-9160" value="+12258699160" rel="nofollow" target="_blank">2258699160</a> L0<br><br> Au         1.4600000000        4.<a href="tel:(214)%20657-0440" value="+12146570440" rel="nofollow" target="_blank">2146570440</a>       26.<a href="tel:(225)%20869-9160" value="+12258699160" target="_blank" rel="nofollow">2258699160</a> L0<br><br> Au         4.3800000000        4.<a href="tel:(214)%20657-0440" value="+12146570440" rel="nofollow" target="_blank">2146570440</a>       26.<a href="tel:(225)%20869-9160" value="+12258699160" target="_blank" rel="nofollow">2258699160</a> L0<br><br> Au         7.3000000000        4.<a href="tel:(214)%20657-0440" value="+12146570440" rel="nofollow" target="_blank">2146570440</a>       26.<a href="tel:(225)%20869-9160" value="+12258699160" target="_blank" rel="nofollow">2258699160</a> L0<br><br> Au         2.9200000000        6.<a href="tel:(743)%20451-2120" value="+17434512120" rel="nofollow" target="_blank">7434512120</a>       26.<a href="tel:(225)%20869-9160" value="+12258699160" target="_blank" rel="nofollow">2258699160</a> L0<br><br> Au         5.8400000000        6.<a href="tel:(743)%20451-2120" value="+17434512120" rel="nofollow" target="_blank">7434512120</a>       26.<a href="tel:(225)%20869-9160" value="+12258699160" target="_blank" rel="nofollow">2258699160</a> L0<br><br> Au         8.7600000000        6.<a href="tel:(743)%20451-2120" value="+17434512120" rel="nofollow" target="_blank">7434512120</a>       26.<a href="tel:(225)%20869-9160" value="+12258699160" target="_blank" rel="nofollow">2258699160</a> L0<br><br>  S         4.3897374445        2.<a href="tel:(506)%20736-9638" value="+15067369638" rel="nofollow" target="_blank">5067369638</a>       34.1662712986 S<br><br>  S         4.3871636646        2.<a href="tel:(505)%20498-1547" value="+15054981547" rel="nofollow" target="_blank">5054981547</a>       27.<a href="tel:(959)%20716-2296" value="+19597162296" target="_blank" rel="nofollow">9597162296</a> S<br><br>  C         4.<a href="tel:(404)%20904-9466" value="+14049049466" rel="nofollow" target="_blank">4049049466</a>        2.<a href="tel:(440)%20242-5171" value="+14402425171" target="_blank" rel="nofollow">4402425171</a>       32.4352453855 S<br><br>  C         4.<a href="tel:(401)%20646-8646" value="+14016468646" rel="nofollow" target="_blank">4016468646</a>        2.<a href="tel:(438)%20773-9728" value="+14387739728" target="_blank" rel="nofollow">4387739728</a>       29.6952874054 S<br><br>  C         3.1883608421        2.<a href="tel:(430)%20655-9799" value="+14306559799" rel="nofollow" target="_blank">4306559799</a>       31.7528215477 S<br><br>  C         3.1865224158        2.4293893824       30.3790798006 S<br><br>  C         5.<a href="tel:(620)%20713-5759" value="+16207135759" rel="nofollow" target="_blank">6207135759</a>        2.4311099196       31.7510402036 S<br><br>  C         5.<a href="tel:(618)%20809-5460" value="+16188095460" rel="nofollow" target="_blank">6188095460</a>        2.<a href="tel:(430)%20381-3928" value="+14303813928" target="_blank" rel="nofollow">4303813928</a>       30.3755718748 S<br><br>  H         2.<a href="tel:(252)%20537-0715" value="+12525370715" rel="nofollow" target="_blank">2525370715</a>        2.4222730120       32.<a href="tel:(319)%20810-1873" value="+13198101873" target="_blank" rel="nofollow">3198101873</a> S<br><br>  H         2.2491024319        2.<a href="tel:(419)%20751-2514" value="+14197512514" rel="nofollow" target="_blank">4197512514</a>       29.<a href="tel:(814)%20880-4049" value="+18148804049" target="_blank" rel="nofollow">8148804049</a> S<br><br>  H         6.5589168926        2.<a href="tel:(424)%20390-5511" value="+14243905511" rel="nofollow" target="_blank">4243905511</a>       32.<a href="tel:(314)%20524-3256" value="+13145243256" target="_blank" rel="nofollow">3145243256</a> S<br><br>  H         6.5551277581        2.4213380461       29.<a href="tel:(808)%20800-4207" value="+18088004207" rel="nofollow" target="_blank">8088004207</a> S<br><br> Au         8.7600000000        6.<a href="tel:(743)%20451-2120" value="+17434512120" rel="nofollow" target="_blank">7434512120</a>       35.<a href="tel:(902)%20839-4760" value="+19028394760" target="_blank" rel="nofollow">9028394760</a> R0<br><br> Au         5.8400000000        6.<a href="tel:(743)%20451-2120" value="+17434512120" rel="nofollow" target="_blank">7434512120</a>       35.<a href="tel:(902)%20839-4760" value="+19028394760" target="_blank" rel="nofollow">9028394760</a> R0<br><br> Au         2.9200000000        6.<a href="tel:(743)%20451-2120" value="+17434512120" rel="nofollow" target="_blank">7434512120</a>       35.<a href="tel:(902)%20839-4760" value="+19028394760" target="_blank" rel="nofollow">9028394760</a> R0<br><br> Au         7.3000000000        4.<a href="tel:(214)%20657-0440" value="+12146570440" rel="nofollow" target="_blank">2146570440</a>       35.<a href="tel:(902)%20839-4760" value="+19028394760" target="_blank" rel="nofollow">9028394760</a> R0<br><br> Au         4.3800000000        4.<a href="tel:(214)%20657-0440" value="+12146570440" rel="nofollow" target="_blank">2146570440</a>       35.<a href="tel:(902)%20839-4760" value="+19028394760" target="_blank" rel="nofollow">9028394760</a> R0<br><br> Au         1.4600000000        4.<a href="tel:(214)%20657-0440" value="+12146570440" rel="nofollow" target="_blank">2146570440</a>       35.<a href="tel:(902)%20839-4760" value="+19028394760" target="_blank" rel="nofollow">9028394760</a> R0<br><br> Au         5.8400000000        1.6858628760       35.<a href="tel:(902)%20839-4760" value="+19028394760" rel="nofollow" target="_blank">9028394760</a> R0<br><br> Au         2.9200000000        1.6858628760       35.<a href="tel:(902)%20839-4760" value="+19028394760" rel="nofollow" target="_blank">9028394760</a> R0<br><br> Au         0.0000000000        1.6858628760       35.<a href="tel:(902)%20839-4760" value="+19028394760" rel="nofollow" target="_blank">9028394760</a> R0<br><br> Au        10.2200000000        5.<a href="tel:(900)%20519-6280" value="+19005196280" rel="nofollow" target="_blank">9005196280</a>       38.2870095480 R0<br><br> Au         7.3000000000        5.<a href="tel:(900)%20519-6280" value="+19005196280" rel="nofollow" target="_blank">9005196280</a>       38.2870095480 R0<br><br> Au         4.3800000000        5.<a href="tel:(900)%20519-6280" value="+19005196280" rel="nofollow" target="_blank">9005196280</a>       38.2870095480 R0<br><br> Au         8.7600000000        3.3717254600       38.2870095480 R0<br><br> Au         5.8400000000        3.3717254600       38.2870095480 R0<br><br> Au         2.9200000000        3.3717254600       38.2870095480 R0<br><br> Au         7.3000000000        0.8429312920       38.2870095480 R0<br><br> Au         4.3800000000        0.8429312920       38.2870095480 R0<br><br> Au         1.4600000000        0.8429312920       38.2870095480 R0<br><br> Au         8.7600000000        5.0575883360       40.6711796200 R0<br><br> Au         5.8400000000        5.0575883360       40.6711796200 R0<br><br> Au         2.9200000000        5.0575883360       40.6711796200 R0<br><br> Au         7.3000000000        2.5287941680       40.6711796200 R0<br><br> Au         4.3800000000        2.5287941680       40.6711796200 R0<br><br> Au         1.4600000000        2.5287941680       40.6711796200 R0<br><br> Au         5.8400000000        0.0000000000       40.6711796200 R0<br><br> Au         2.9200000000        0.0000000000       40.6711796200 R0<br><br> Au         0.0000000000        0.0000000000       40.6711796200 R0<br><br> Au         8.7600000000        6.<a href="tel:(743)%20451-2120" value="+17434512120" rel="nofollow" target="_blank">7434512120</a>       43.0553494000 R1<br><br> Au         5.8400000000        6.<a href="tel:(743)%20451-2120" value="+17434512120" rel="nofollow" target="_blank">7434512120</a>       43.0553494000 R1<br><br> Au         2.9200000000        6.<a href="tel:(743)%20451-2120" value="+17434512120" rel="nofollow" target="_blank">7434512120</a>       43.0553494000 R1<br><br> Au         7.3000000000        4.<a href="tel:(214)%20657-0440" value="+12146570440" rel="nofollow" target="_blank">2146570440</a>       43.0553494000 R1<br><br> Au         4.3800000000        4.<a href="tel:(214)%20657-0440" value="+12146570440" rel="nofollow" target="_blank">2146570440</a>       43.0553494000 R1<br><br> Au         1.4600000000        4.<a href="tel:(214)%20657-0440" value="+12146570440" rel="nofollow" target="_blank">2146570440</a>       43.0553494000 R1<br><br> Au         5.8400000000        1.6858628760       43.0553494000 R1<br><br> Au         2.9200000000        1.6858628760       43.0553494000 R1<br><br> Au         0.0000000000        1.6858628760       43.0553494000 R1<br><br> Au        10.2200000000        5.<a href="tel:(900)%20519-6280" value="+19005196280" rel="nofollow" target="_blank">9005196280</a>       45.4395194720 R1<br><br> Au         7.3000000000        5.<a href="tel:(900)%20519-6280" value="+19005196280" rel="nofollow" target="_blank">9005196280</a>       45.4395194720 R1<br><br> Au         4.3800000000        5.<a href="tel:(900)%20519-6280" value="+19005196280" rel="nofollow" target="_blank">9005196280</a>       45.4395194720 R1<br><br> Au         8.7600000000        3.3717254600       45.4395194720 R1<br><br> Au         5.8400000000        3.3717254600       45.4395194720 R1<br><br> Au         2.9200000000        3.3717254600       45.4395194720 R1<br><br> Au         7.3000000000        0.8429312920       45.4395194720 R1<br><br> Au         4.3800000000        0.8429312920       45.4395194720 R1<br><br> Au         1.4600000000        0.8429312920       45.4395194720 R1<br><br> Au         8.7600000000        5.0575883360       47.8236895440 R1<br><br> Au         5.8400000000        5.0575883360       47.8236895440 R1<br><br> Au         2.9200000000        5.0575883360       47.8236895440 R1<br><br> Au         7.3000000000        2.5287941680       47.8236895440 R1<br><br> Au         4.3800000000        2.5287941680       47.8236895440 R1<br><br> Au         1.4600000000        2.5287941680       47.8236895440 R1<br><br> Au         5.8400000000        0.0000000000       47.8236895440 R1<br><br> Au         2.9200000000        0.0000000000       47.8236895440 R1<br><br> Au         0.0000000000        0.0000000000       47.8236895440 R1<br><br> Au         8.7600000000        6.<a href="tel:(743)%20451-2120" value="+17434512120" rel="nofollow" target="_blank">7434512120</a>       50.<a href="tel:(207)%20859-3240" value="+12078593240" target="_blank" rel="nofollow">2078593240</a> R2<br><br> Au         5.8400000000        6.<a href="tel:(743)%20451-2120" value="+17434512120" rel="nofollow" target="_blank">7434512120</a>       50.<a href="tel:(207)%20859-3240" value="+12078593240" target="_blank" rel="nofollow">2078593240</a> R2<br><br> Au         2.9200000000        6.<a href="tel:(743)%20451-2120" value="+17434512120" rel="nofollow" target="_blank">7434512120</a>       50.<a href="tel:(207)%20859-3240" value="+12078593240" target="_blank" rel="nofollow">2078593240</a> R2<br><br> Au         7.3000000000        4.<a href="tel:(214)%20657-0440" value="+12146570440" rel="nofollow" target="_blank">2146570440</a>       50.<a href="tel:(207)%20859-3240" value="+12078593240" target="_blank" rel="nofollow">2078593240</a> R2<br><br> Au         4.3800000000        4.<a href="tel:(214)%20657-0440" value="+12146570440" rel="nofollow" target="_blank">2146570440</a>       50.<a href="tel:(207)%20859-3240" value="+12078593240" target="_blank" rel="nofollow">2078593240</a> R2<br><br> Au         1.4600000000        4.<a href="tel:(214)%20657-0440" value="+12146570440" rel="nofollow" target="_blank">2146570440</a>       50.<a href="tel:(207)%20859-3240" value="+12078593240" target="_blank" rel="nofollow">2078593240</a> R2<br><br> Au         5.8400000000        1.6858628760       50.<a href="tel:(207)%20859-3240" value="+12078593240" rel="nofollow" target="_blank">2078593240</a> R2<br><br> Au         2.9200000000        1.6858628760       50.<a href="tel:(207)%20859-3240" value="+12078593240" rel="nofollow" target="_blank">2078593240</a> R2<br><br> Au         0.0000000000        1.6858628760       50.<a href="tel:(207)%20859-3240" value="+12078593240" rel="nofollow" target="_blank">2078593240</a> R2<br><br> Au        10.2200000000        5.<a href="tel:(900)%20519-6280" value="+19005196280" rel="nofollow" target="_blank">9005196280</a>       52.5920293960 R2<br><br> Au         7.3000000000        5.<a href="tel:(900)%20519-6280" value="+19005196280" rel="nofollow" target="_blank">9005196280</a>       52.5920293960 R2<br><br> Au         4.3800000000        5.<a href="tel:(900)%20519-6280" value="+19005196280" rel="nofollow" target="_blank">9005196280</a>       52.5920293960 R2<br><br> Au         8.7600000000        3.3717254600       52.5920293960 R2<br><br> Au         5.8400000000        3.3717254600       52.5920293960 R2<br><br> Au         2.9200000000        3.3717254600       52.5920293960 R2<br><br> Au         7.3000000000        0.8429312920       52.5920293960 R2<br><br> Au         4.3800000000        0.8429312920       52.5920293960 R2<br><br> Au         1.4600000000        0.8429312920       52.5920293960 R2<br><br> Au         8.7600000000        5.0575883360       54.9761994680 R2<br><br> Au         5.8400000000        5.0575883360       54.9761994680 R2<br><br> Au         2.9200000000        5.0575883360       54.9761994680 R2<br><br> Au         7.3000000000        2.5287941680       54.9761994680 R2<br><br> Au         4.3800000000        2.5287941680       54.9761994680 R2<br><br> Au         1.4600000000        2.5287941680       54.9761994680 R2<br><br> Au         5.8400000000        0.0000000000       54.9761994680 R2<br><br> Au         2.9200000000        0.0000000000       54.9761994680 R2<br><br> Au         0.0000000000        0.0000000000       54.9761994680 R2<br><br> Au         8.7600000000        6.<a href="tel:(743)%20451-2120" value="+17434512120" rel="nofollow" target="_blank">7434512120</a>       57.<a href="tel:(360)%20369-2480" value="+13603692480" target="_blank" rel="nofollow">3603692480</a> R3<br><br> Au         5.8400000000        6.<a href="tel:(743)%20451-2120" value="+17434512120" rel="nofollow" target="_blank">7434512120</a>       57.<a href="tel:(360)%20369-2480" value="+13603692480" target="_blank" rel="nofollow">3603692480</a> R3<br><br> Au         2.9200000000        6.<a href="tel:(743)%20451-2120" value="+17434512120" rel="nofollow" target="_blank">7434512120</a>       57.<a href="tel:(360)%20369-2480" value="+13603692480" target="_blank" rel="nofollow">3603692480</a> R3<br><br> Au         7.3000000000        4.<a href="tel:(214)%20657-0440" value="+12146570440" rel="nofollow" target="_blank">2146570440</a>       57.<a href="tel:(360)%20369-2480" value="+13603692480" target="_blank" rel="nofollow">3603692480</a> R3<br><br> Au         4.3800000000        4.<a href="tel:(214)%20657-0440" value="+12146570440" rel="nofollow" target="_blank">2146570440</a>       57.<a href="tel:(360)%20369-2480" value="+13603692480" target="_blank" rel="nofollow">3603692480</a> R3<br><br> Au         1.4600000000        4.<a href="tel:(214)%20657-0440" value="+12146570440" rel="nofollow" target="_blank">2146570440</a>       57.<a href="tel:(360)%20369-2480" value="+13603692480" target="_blank" rel="nofollow">3603692480</a> R3<br><br> Au         5.8400000000        1.6858628760       57.<a href="tel:(360)%20369-2480" value="+13603692480" rel="nofollow" target="_blank">3603692480</a> R3<br><br> Au         2.9200000000        1.6858628760       57.<a href="tel:(360)%20369-2480" value="+13603692480" rel="nofollow" target="_blank">3603692480</a> R3<br><br> Au         0.0000000000        1.6858628760       57.<a href="tel:(360)%20369-2480" value="+13603692480" rel="nofollow" target="_blank">3603692480</a> R3<br><br> Au        10.2200000000        5.<a href="tel:(900)%20519-6280" value="+19005196280" rel="nofollow" target="_blank">9005196280</a>       59.7445393200 R3<br><br> Au         7.3000000000        5.<a href="tel:(900)%20519-6280" value="+19005196280" rel="nofollow" target="_blank">9005196280</a>       59.7445393200 R3<br><br> Au         4.3800000000        5.<a href="tel:(900)%20519-6280" value="+19005196280" rel="nofollow" target="_blank">9005196280</a>       59.7445393200 R3<br><br> Au         8.7600000000        3.3717254600       59.7445393200 R3<br><br> Au         5.8400000000        3.3717254600       59.7445393200 R3<br><br> Au         2.9200000000        3.3717254600       59.7445393200 R3<br><br> Au         7.3000000000        0.8429312920       59.7445393200 R3<br><br> Au         4.3800000000        0.8429312920       59.7445393200 R3<br><br> Au         1.4600000000        0.8429312920       59.7445393200 R3<br><br> Au         8.7600000000        5.0575883360       62.1287093920 R3<br><br> Au         5.8400000000        5.0575883360       62.1287093920 R3<br><br> Au         2.9200000000        5.0575883360       62.1287093920 R3<br><br> Au         7.3000000000        2.5287941680       62.1287093920 R3<br><br> Au         4.3800000000        2.5287941680       62.1287093920 R3<br><br> Au         1.4600000000        2.5287941680       62.1287093920 R3<br><br> Au         5.8400000000        0.0000000000       62.1287093920 R3<br><br> Au         2.9200000000        0.0000000000       62.1287093920 R3<br><br> Au         0.0000000000        0.0000000000       62.1287093920 R3<br><br>     &END COORD<br><br>
<br><br>     &KIND Au<br><br>        BASIS_SET SZV-MOLOPT-SR-GTH<br><br>        POTENTIAL GTH-PBE-q11<br><br>     &END KIND<br><br>     &KIND C<br><br>        BASIS_SET TZVP-MOLOPT-GTH<br><br>        POTENTIAL GTH-PADE-q4<br><br>     &END KIND<br><br>     &KIND S<br><br>        BASIS_SET TZVP-MOLOPT-GTH<br><br>        POTENTIAL GTH-PADE-q6<br><br>     &END KIND<br><br>     &KIND H<br><br>        BASIS_SET TZVP-MOLOPT-GTH<br><br>        POTENTIAL GTH-PADE-q1<br><br>     &END KIND<br><br>  &END SUBSYS<br><br>&END FORCE_EVAL<br><br>
<br><br>&FORCE_EVAL<br><br>   METHOD Quickstep<br><br>
<br><br>   &DFT<br><br>      BASIS_SET_FILE_NAME ${basis_set_path}<br><br>      POTENTIAL_FILE_NAME ${potential_path}<br><br>      WFN_RESTART_FILE_NAME <a href="http://au111_c6h4s2_0.50V-lead1.kp" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=http://au111_c6h4s2_0.50V-lead1.kp&source=gmail&ust=1606940696477000&usg=AFQjCNGdq9GFW2cC8Tc-FVwAlwonQKzJEQ">au111_c6h4s2_0.50V-lead1.kp</a><br><br>
<br><br>      &MGRID<br><br>         CUTOFF ${cutoff}<br><br>      &END MGRID<br><br>
<br><br>      &SCF<br><br>         MAX_SCF   ${max_scf}<br><br>         EPS_SCF   ${eps_scf}<br><br>         SCF_GUESS restart<br><br>         ADDED_MOS ${added_mos}<br><br>
<br><br>         &SMEAR<br><br>            ELECTRONIC_TEMPERATURE [K] ${temperature}<br><br>            METHOD fermi_dirac<br><br>         &END SMEAR<br><br>
<br><br>         &MIXING<br><br>            ALPHA   0.3<br><br>            METHOD  broyden_mixing<br><br>            NBUFFER 8<br><br>         &END MIXING<br><br>
<br><br>         &PRINT<br><br>            &RESTART<br><br>               FILENAME lead1-RESTART<br><br>            &END RESTART<br><br>         &END PRINT<br><br>      &END SCF<br><br>
<br><br>      &POISSON<br><br>         PERIODIC xyz<br><br>      &END POISSON<br><br>
<br><br>      &XC<br><br>        &XC_FUNCTIONAL ${xc_functional}<br><br>        &END XC_FUNCTIONAL<br><br>      &END XC<br><br>
<br><br>      &KPOINTS<br><br>         SCHEME  MONKHORST-PACK  8 8 8<br><br>         SYMMETRY OFF<br><br>         EPS_GEO 1.e-8<br><br>         FULL_GRID ON<br><br>      &END KPOINTS<br><br>   &END DFT<br><br>
<br><br>   &SUBSYS<br><br>      &CELL<br><br>         # Lattice constant = 2.920 Angstroms<br><br>         A 8.76000000000       0.0000000000        0.0000000000<br><br>         B 4.3800000000        7.<a href="tel:(586)%20382-5040" value="+15863825040" rel="nofollow" target="_blank">5863825040</a>        0.0000000000<br><br>         C 0.0000000000        0.0000000000        7.1525099240<br><br>         PERIODIC xyz<br><br>      &END CELL<br><br>
<br><br>      &COORD<br><br> Au         0.0000000000        0.0000000000        7.1525099240 L2<br><br> Au         2.9200000000        0.0000000000        7.1525099240 L2<br><br> Au         5.8400000000        0.0000000000        7.1525099240 L2<br><br> Au         1.4600000000        2.5287941680        7.1525099240 L2<br><br> Au         4.3800000000        2.5287941680        7.1525099240 L2<br><br> Au         7.3000000000        2.5287941680        7.1525099240 L2<br><br> Au         2.9200000000        5.0575883360        7.1525099240 L2<br><br> Au         5.8400000000        5.0575883360        7.1525099240 L2<br><br> Au         8.7600000000        5.0575883360        7.1525099240 L2<br><br> Au         1.4600000000        0.8429312920        9.5366799960 L2<br><br> Au         4.3800000000        0.8429312920        9.5366799960 L2<br><br> Au         7.3000000000        0.8429312920        9.5366799960 L2<br><br> Au         2.9200000000        3.3717254600        9.5366799960 L2<br><br> Au         5.8400000000        3.3717254600        9.5366799960 L2<br><br> Au         8.7600000000        3.3717254600        9.5366799960 L2<br><br> Au         4.3800000000        5.<a href="tel:(900)%20519-6280" value="+19005196280" rel="nofollow" target="_blank">9005196280</a>        9.5366799960 L2<br><br> Au         7.3000000000        5.<a href="tel:(900)%20519-6280" value="+19005196280" rel="nofollow" target="_blank">9005196280</a>        9.5366799960 L2<br><br> Au        10.2200000000        5.<a href="tel:(900)%20519-6280" value="+19005196280" rel="nofollow" target="_blank">9005196280</a>        9.5366799960 L2<br><br> Au         0.0000000000        1.6858628760       <a href="tel:(920)%20850-0680" value="+19208500680" rel="nofollow" target="_blank">11.9208500680</a> L2<br><br> Au         2.9200000000        1.6858628760       <a href="tel:(920)%20850-0680" value="+19208500680" rel="nofollow" target="_blank">11.9208500680</a> L2<br><br> Au         5.8400000000        1.6858628760       <a href="tel:(920)%20850-0680" value="+19208500680" rel="nofollow" target="_blank">11.9208500680</a> L2<br><br> Au         1.4600000000        4.<a href="tel:(214)%20657-0440" value="+12146570440" rel="nofollow" target="_blank">2146570440</a>       <a href="tel:(920)%20850-0680" value="+19208500680" target="_blank" rel="nofollow">11.9208500680</a> L2<br><br> Au         4.3800000000        4.<a href="tel:(214)%20657-0440" value="+12146570440" rel="nofollow" target="_blank">2146570440</a>       <a href="tel:(920)%20850-0680" value="+19208500680" target="_blank" rel="nofollow">11.9208500680</a> L2<br><br> Au         7.3000000000        4.<a href="tel:(214)%20657-0440" value="+12146570440" rel="nofollow" target="_blank">2146570440</a>       <a href="tel:(920)%20850-0680" value="+19208500680" target="_blank" rel="nofollow">11.9208500680</a> L2<br><br> Au         2.9200000000        6.<a href="tel:(743)%20451-2120" value="+17434512120" rel="nofollow" target="_blank">7434512120</a>       <a href="tel:(920)%20850-0680" value="+19208500680" target="_blank" rel="nofollow">11.9208500680</a> L2<br><br> Au         5.8400000000        6.<a href="tel:(743)%20451-2120" value="+17434512120" rel="nofollow" target="_blank">7434512120</a>       <a href="tel:(920)%20850-0680" value="+19208500680" target="_blank" rel="nofollow">11.9208500680</a> L2<br><br> Au         8.7600000000        6.<a href="tel:(743)%20451-2120" value="+17434512120" rel="nofollow" target="_blank">7434512120</a>       <a href="tel:(920)%20850-0680" value="+19208500680" target="_blank" rel="nofollow">11.9208500680</a> L2<br><br>      &END COORD<br><br>
<br><br>      &KIND Au<br><br>         BASIS_SET SZV-MOLOPT-SR-GTH<br><br>         POTENTIAL GTH-PBE-q11<br><br>      &END KIND<br><br>   &END SUBSYS<br><br>&END FORCE_EVAL<br><br>
<br><br>&FORCE_EVAL<br><br>   METHOD Quickstep<br><br>
<br><br>   &DFT<br><br>      BASIS_SET_FILE_NAME ${basis_set_path}<br><br>      POTENTIAL_FILE_NAME ${potential_path}<br><br>      WFN_RESTART_FILE_NAME <a href="http://au111_c6h4s2_0.50V-lead2.kp" rel="nofollow" target="_blank" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=http://au111_c6h4s2_0.50V-lead2.kp&source=gmail&ust=1606940696478000&usg=AFQjCNF1LWO3c8W9DGK5H9V_jmH2Vs5pGA">au111_c6h4s2_0.50V-lead2.kp</a><br><br>
<br><br>      &MGRID<br><br>         CUTOFF ${cutoff}<br><br>      &END MGRID<br><br>
<br><br>      &SCF<br><br>         MAX_SCF   ${max_scf}<br><br>         EPS_SCF   ${eps_scf}<br><br>         SCF_GUESS restart<br><br>         ADDED_MOS ${added_mos}<br><br>
<br><br>         &SMEAR<br><br>            ELECTRONIC_TEMPERATURE [K] ${temperature}<br><br>            METHOD fermi_dirac<br><br>         &END SMEAR<br><br>
<br><br>         &MIXING<br><br>            ALPHA   0.3<br><br>            METHOD  broyden_mixing<br><br>            NBUFFER 8<br><br>         &END MIXING<br><br>
<br><br>         &PRINT<br><br>            &RESTART<br><br>               FILENAME lead2-RESTART<br><br>            &END RESTART<br><br>         &END PRINT<br><br>      &END SCF<br><br>
<br><br>      &POISSON<br><br>         PERIODIC xyz<br><br>      &END POISSON<br><br>
<br><br>      &XC<br><br>         &XC_FUNCTIONAL ${xc_functional}<br><br>         &END XC_FUNCTIONAL<br><br>      &END XC<br><br>
<br><br>      &KPOINTS<br><br>         SCHEME  MONKHORST-PACK  8 8 8<br><br>         SYMMETRY OFF<br><br>         EPS_GEO 1.e-8<br><br>         FULL_GRID ON<br><br>      &END KPOINTS<br><br>   &END DFT<br><br>
<br><br>   &SUBSYS<br><br>      &CELL<br><br>         # Lattice constant = 2.920 Angstroms<br><br>         A 8.76000000000       0.0000000000        0.0000000000<br><br>         B 4.3800000000        7.<a href="tel:(586)%20382-5040" value="+15863825040" rel="nofollow" target="_blank">5863825040</a>        0.0000000000<br><br>         C 0.0000000000        0.0000000000        7.1525099240<br><br>         PERIODIC xyz<br><br>      &END CELL<br><br>
<br><br>      &COORD<br><br> Au         8.7600000000        6.<a href="tel:(743)%20451-2120" value="+17434512120" rel="nofollow" target="_blank">7434512120</a>       50.<a href="tel:(207)%20859-3240" value="+12078593240" target="_blank" rel="nofollow">2078593240</a> R2<br><br> Au         5.8400000000        6.<a href="tel:(743)%20451-2120" value="+17434512120" rel="nofollow" target="_blank">7434512120</a>       50.<a href="tel:(207)%20859-3240" value="+12078593240" target="_blank" rel="nofollow">2078593240</a> R2<br><br> Au         2.9200000000        6.<a href="tel:(743)%20451-2120" value="+17434512120" rel="nofollow" target="_blank">7434512120</a>       50.<a href="tel:(207)%20859-3240" value="+12078593240" target="_blank" rel="nofollow">2078593240</a> R2<br><br> Au         7.3000000000        4.<a href="tel:(214)%20657-0440" value="+12146570440" rel="nofollow" target="_blank">2146570440</a>       50.<a href="tel:(207)%20859-3240" value="+12078593240" target="_blank" rel="nofollow">2078593240</a> R2<br><br> Au         4.3800000000        4.<a href="tel:(214)%20657-0440" value="+12146570440" rel="nofollow" target="_blank">2146570440</a>       50.<a href="tel:(207)%20859-3240" value="+12078593240" target="_blank" rel="nofollow">2078593240</a> R2<br><br> Au         1.4600000000        4.<a href="tel:(214)%20657-0440" value="+12146570440" rel="nofollow" target="_blank">2146570440</a>       50.<a href="tel:(207)%20859-3240" value="+12078593240" target="_blank" rel="nofollow">2078593240</a> R2<br><br> Au         5.8400000000        1.6858628760       50.<a href="tel:(207)%20859-3240" value="+12078593240" rel="nofollow" target="_blank">2078593240</a> R2<br><br> Au         2.9200000000        1.6858628760       50.<a href="tel:(207)%20859-3240" value="+12078593240" rel="nofollow" target="_blank">2078593240</a> R2<br><br> Au         0.0000000000        1.6858628760       50.<a href="tel:(207)%20859-3240" value="+12078593240" rel="nofollow" target="_blank">2078593240</a> R2<br><br> Au        10.2200000000        5.<a href="tel:(900)%20519-6280" value="+19005196280" rel="nofollow" target="_blank">9005196280</a>       52.5920293960 R2<br><br> Au         7.3000000000        5.<a href="tel:(900)%20519-6280" value="+19005196280" rel="nofollow" target="_blank">9005196280</a>       52.5920293960 R2<br><br> Au         4.3800000000        5.<a href="tel:(900)%20519-6280" value="+19005196280" rel="nofollow" target="_blank">9005196280</a>       52.5920293960 R2<br><br> Au         8.7600000000        3.3717254600       52.5920293960 R2<br><br> Au         5.8400000000        3.3717254600       52.5920293960 R2<br><br> Au         2.9200000000        3.3717254600       52.5920293960 R2<br><br> Au         7.3000000000        0.8429312920       52.5920293960 R2<br><br> Au         4.3800000000        0.8429312920       52.5920293960 R2<br><br> Au         1.4600000000        0.8429312920       52.5920293960 R2<br><br> Au         8.7600000000        5.0575883360       54.9761994680 R2<br><br> Au         5.8400000000        5.0575883360       54.9761994680 R2<br><br> Au         2.9200000000        5.0575883360       54.9761994680 R2<br><br> Au         7.3000000000        2.5287941680       54.9761994680 R2<br><br> Au         4.3800000000        2.5287941680       54.9761994680 R2<br><br> Au         1.4600000000        2.5287941680       54.9761994680 R2<br><br> Au         5.8400000000        0.0000000000       54.9761994680 R2<br><br> Au         2.9200000000        0.0000000000       54.9761994680 R2<br><br> Au         0.0000000000        0.0000000000       54.9761994680 R2<br><br>      &END COORD<br><br>
<br><br>      &KIND Au<br><br>         BASIS_SET SZV-MOLOPT-SR-GTH<br><br>         POTENTIAL GTH-PBE-q11<br><br>      &END KIND<br><br>   &END SUBSYS<br><br>&END FORCE_EVAL  <br></div><div><br></div><div>Thank you very much!</div><div><br></div><div>Best regards,</div><div>Mengxuan</div><div><p><br></p></div><p>
</p></blockquote></div></blockquote></div>