 1 0 0 0 0 0 : Pt(111)(sqrt(3)xsqrt(3)) surface : 3-layer slab + 8-layer vacuum
     5.0000 15.0000   4  130  130   : gmax, gmaxp, ktyp, katm, katm2
     1    0         : num_space_group, type
Cartesian
       15.82865601        0.00000000        0.00000000
        0.00000000       18.27735762        0.00000000
        0.00000000        0.00000000       60.00000000
    02   02   01    2    2    1  :  K_mesh
     1    0      : ncord,ninv : iwei,imdtyp,ityp
    -17.309331035731     -8.602488767527     14.779373234040  1  1001  3
    -15.624729821201     -6.069389441391     14.797785336598  1  1001  3
    -17.373365343920     -6.742384680280     14.941950178693  1  1001  2
    -14.435440384553      3.857321166799      2.593650651856  1  1001  3
    -12.676612023703      5.642648372146      0.855689617849  1  1001  3
    -13.279858410538      5.379848270638      2.615471978242  1  1001  2
     -9.250168100837    -11.534159515360     12.778513930850  1  1001  3
     -6.764767169941     -9.560370288782     12.592104966183  1  1001  3
     -8.589821365500     -9.681736051203     12.289127747575  1  1001  2 
     -6.350297341624      3.440094066841      6.981838525915  1  1001  3 
     -3.602496857369      2.669918407143      8.549906013597  1  1001  3
     -4.965606289087      2.180481950314      7.294368745834  1  1001  2 
     -0.615715369062      1.794707804467      5.190214314135  1  1001  3
     -0.395573015046     -0.487872024422      3.180239154970  1  1001  3
     -0.476794891512      1.351944142665      3.344696169298  1  1001  2
     -4.205197835314     10.912485014392      7.459545610341  1  1001  3
     -4.702126157858      8.498342044263      5.650863788046  1  1001  3
     -3.395109380189      9.325845923582      6.801845963678  1  1001  2
    -12.032877409575    -14.563331543371     12.919080488839  1  1001  3
    -10.633358260123    -14.421731681723     10.486018048202  1  1001  3
    -10.292503363930    -14.422752786977     12.294738215064  1  1001  2
    -10.878190934963     -6.929713652856      9.433680836733  1  1001  3
     -9.419723839646     -8.621063633786      7.291271441709  1  1001  3
    -10.868298745914     -7.669575673689      7.669644597551  1  1001  2
     -2.989350997997     -3.284996831428      6.444127514548  1 1001    3
     -4.725128078192     -0.761172492369      7.270953426835  1 1001    3
     -4.769451265561     -2.666120515593      7.164870602283  1 1001    2
     -8.059116529914      8.635618475217      3.319436604352  1 1001    3
     -8.283187321599      5.911542976907      4.666145126852  1 1001    3
     -7.056021341536      7.349053299182      4.284780874656  1 1001    2
     -5.480853809193     -4.848812767115      2.069721770837  1 1001    3
     -6.265310441948     -3.463766646778      4.679666279222  1 1001    3
     -6.972160805382     -4.105617747139      3.011317652519  1 1001    2 
      0.789064299795     -0.022433749206     14.215215757772  1 1001    3 
     -1.357427659140     -1.296055202221     12.631907159840  1 1001    3
      0.068874692966     -0.035817410228     12.594144507065  1 1001    2 
    -10.899790427321     -1.618716702579      8.606850227035  1 1001    3
    -10.854465145899     -2.959254427255      5.948949501777  1 1001    3
    -11.668758275477     -1.489674531399      6.897455993975  1 1001    2
      4.182255483732      4.045160135785      5.397383757056  1 1001    3
      6.051657759163      1.660939806681      6.118927311268  1 1001    3
      5.680366147232      3.445398666923      6.350126273080  1 1001    2
     -4.263463518552     -3.704453591038     10.537521254290  1 1001    3
     -3.508752971434     -5.010413768749     13.266426242494  1 1001    3
     -4.077217946606     -3.384323235265     12.404797881632  1 1001    2
    -10.197816985024     -7.095194433912     13.839308797933  1 1001    3
    -10.867314288776     -4.245510766955     13.788616346025  1 1001    3
    -11.678146715413     -5.960922135908     13.713841019289  1 1001    2
     -0.680737855272    -10.474081192493      7.850545111859  1  1001  3
      2.182344016125     -9.841602530853      7.594836851945  1  1001  3
      1.101237680710    -11.167396718984      8.287173638510  1  1001  2
     -1.339236850463     -6.833459805860      1.312872331002  1  1001  3
     -2.654312798727     -4.306438464027     -1.632152631988  1  1001  3
     -3.032452007398     -6.267100316703      0.574814331067  1  1001  2
      0.506851616114      7.356849792890     11.406682780249  1  1001  3
      1.882625673604      8.332288436092     14.000725023669  1  1001  3
      0.755710198534      6.992322115957     13.312329828349  1  1001  2 
     -0.216674914261      1.350862782911      9.674790108861  1  1001  3 
      0.217702142278      4.130767171534      8.705044479268  1  1001  3
     -0.375013603669      2.441312723192      8.229436149182  1  1001  2 
      5.846927989139     -2.778349063838      5.383308395489   1 1001 2
      5.866927989139     -2.778349063838      3.161648276908   1 1001 4
      5.866927989139     -0.101759520250      2.449392112974   1 1001 2
      3.539706819955     -4.132935412500      2.635731444338   1 1001 2
      8.159739364656     -4.125675140752      2.434679198496   1 1001 2
    -15.594462327572     -5.515336514407      5.205072530100  1  1001  3
    -14.683265228932     -2.904469053972      6.606551562939  1  1001  3
    -16.213640200223     -3.818234837437      5.871646722328  1  1001  2
     -7.213305670713     -1.870258514199     12.367263664660  1  1001  3
     -9.139852431888      0.443299260722     12.356555166160  1  1001  3
     -9.022271512520     -1.441102618030     11.976918678110  1  1001  2
     -9.842967546697     10.669501207293      0.065312055080  1  1001  3
     -8.911452354931     12.288365370918      2.676647796670  1  1001  3
    -10.020622074715     10.710010805296      1.920666060455  1  1001  2
      8.269714799183      0.132210236215     -1.548007577511  1  1001  3
      7.894930404052     -1.846532535471      0.519580869638  1  1001  3
      6.895661158715     -0.589351430677     -0.535004604298  1  1001  2
     -2.887840942785      2.489433024553     -2.657829544914  1  1001  3
     -3.930520070066      0.833562378655     -2.704398480539  1  1001  2
      3.771116917040      2.833121166390     -2.542756974113  1  1001  3
      3.967172051100      4.683287595544     -2.666465800390  1  1001  2 
      0.476844644246      5.150331703655     -2.495160607067  1  1001  3 
     -3.494668176826      7.546791891170     -2.513198811498  1  1001  3
     -1.395723631951      5.030733276900     -3.102647219894  1  1001  2 
      9.210008590348      8.983786027376     -2.625880111965  1  1001  3
      6.006649968343      7.590854712041     -2.647660677585  1  1001  3
      6.962930889365      9.262863408440     -2.758032835491  1  1001  2
     -3.309792136160     10.842362672877     -1.003613740085  1  1001  3
     -4.391386375606      9.128562576962     -2.891435200678  1  1001  2
      4.503792514142     16.021272507584     -1.797990663881  1  1001  3
      3.235451272363     14.715027017994     -2.373782559629  1  1001  2
      1.452920834008     14.995946530460     -1.897707825468  1  1001  3
     -2.729358233294     17.178213048735     -2.756797743168  1  1001  3
     -1.691604455522     15.229955953902     -2.869068359394  1  1001  2
      1.170952814396      0.695512728780     -7.157335647854    1 1001    1
      6.313945087828      0.896957667594     -7.042100745213    1 1001    1
     -4.067300944136      1.053741410676     -6.712599989089    1 1001    1
      3.902610129955      5.687990405734     -6.428395464077    1 1001    1
      9.054773496416      5.352963717855     -7.090132482562    1 1001    1
     -1.154944277759      5.539431228520     -6.859753819569    1 1001    1
      1.463111148060     10.106939595898     -6.774588360310    1 1001    1
      6.432377375027     10.325753752192     -6.652433462087    1 1001    1
     -4.194122611403     10.013335861550     -6.902381122197    1 1001    1
      3.793272983508     14.759959063976     -6.576970119151    1 1001    1
      9.008351619461     14.944604135734     -7.169049572579    1 1001    1
     -1.396451196138     14.538311963217     -6.655258350568    1 1001    1
      0.471448592513      3.374974726774    -11.241630733226    1 1001    1
      5.688379379076      3.551488850920    -11.262939268782    1 1001    1
     -4.674636408938      3.331955972684    -11.373046310037    1 1001    1
      3.269573035286      8.244531010321    -10.918901176263    1 1001    1
      8.335103434385      8.196346111698    -11.205135322815    1 1001    1
     -2.117768508719      7.856871942340    -11.140189221841    1 1001    1
      0.514877305254     12.480842752916    -11.191321289590    1 1001    1
      5.822254240432     12.706601519381    -11.010410686440    1 1001    1
     -4.733610349414     12.302231701639    -11.219766034760    1 1001    1
      3.046108752301     16.961612776225    -11.284509895631    1 1001    1
      8.264701174019     17.190117502643    -11.343600333305    1 1001    1
     -1.930729510646     17.004969840129    -11.193524633319    1 1001    1
      0.000000000000     -3.046226000000    -15.616029000000    1    0    1
      5.276219000000     -3.046225810000    -15.616029000000    1    0    1
     -5.276219000000     -3.046226400000    -15.616029000000    1    0    1
      2.638109000000      1.523113000000    -15.616029000000    1    0    1
      7.914328000000      1.523113400000    -15.616029000000    1    0    1
     -2.638109000000      1.523113600000    -15.616029000000    1    0    1
      0.000000000000      6.092452810000    -15.616029000000    1    0    1
      5.276219000000      6.092453000000    -15.616029000000    1    0    1
     -5.276219000000      6.092452410000    -15.616029000000    1    0    1
      2.638109000000     10.661791810000    -15.616029000000    1    0    1
      7.914328000000     10.661792210000    -15.616029000000    1    0    1
     -2.638109000000     10.661792410000    -15.616029000000    1    0    1
    78.00  0.50    195.07800 1  1  0.0  : type,iatomn,alfa,amion,iloc,ivan,zeta1
     8.00  0.15     15.99940 3  1  0.0  : type,iatomn,alfa,amion,iloc,ivan,zeta1
     1.00  0.15      2.01410 3  1  0.0  : type,iatomn,alfa,amion,iloc,ivan,zeta1
    17.00  0.15     35.45300 1  1  0.0  : type,iatomn,alfa,amion,iloc,ivan,zeta1
  0 0 0 0 0  : icond, inipos, inivel, ininos, iniacc 
     0    1    : ipre, ipri
    300 1    0 604000.00    0 : nmd1,nmd2,last_iter,cpumax,ifstop
     1    1         : SIMPLE=1,BROYD1=2,BROYD2=3,DFP=4,PULAY=5
     0   1 0.01    : iter_start, KBXMIX,  MIX_ALPHA
     0.20  0.30  0.20  0.20  0.20      : dtim1,dtim2,dtim3,dtim4,dtim
   40.00    -1      1    1.00D-09      : dtio ,imdalg, iexpl, edelta
    -0.0020  1.00D-03    0             : width,forccr,istress
ggapbe     1                           : xctype,kspin
     1.00                    : destm
   102  : nbztyp 0-sf, 1-bk, 2-sc, 3-bcc, 4-fcc, 5-dia, 6-hex
     4    4    4
     4    4    4
   336         : keg
     1         : nextst(mb)
     0         : 0 random numbers 1: matrix
     2         : imsd  1=MSD, 2=Preconditioned
     0         : evaluate_eko_diff
        0      : npdosao
        0    0.0
   2                                   : mvelsc
380.0D0    30.0D0  30    1.0D0        : tempw,tolp,nroll,anneal
 500.0D0     8      15    1            : wnosep,nhc,nosy,ndrt     
    5.0D-8                             : frict
    0                                  : mcnstr
    DIST    1    3            1.83401
    DIST    2    3            1.83401
    BEND    1    3    2     104.23195

&ESM
 BOUNDARY_CONDITION  pe2
 Z1     30.0000000D0
 CHARGE  0.00D0
&END
!!!
&BOUNDARY
 Z_BOUNDARY    15.0863695020D0
&END_BOUNDARY 


