[Pw_forum] Graphene Sheet with Antidots

swapnil chandratre swapnil.chandratre at gmail.com
Fri Sep 30 06:38:41 CEST 2011


Hi,

This is the output i get, the file is not updated. I see the wavefunctions
file being updated but there is no update on the output while. Any
suggestions?
     Program PWSCF v.4.3        starts on 29Sep2011 at 20: 2:15

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org",
     in publications or presentations arising from this work. More details
at
     http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO

     Parallel version (MPI), running on    24 processors
     R & G space division:  proc/pool =   24

     Current dimensions of program PWSCF are:
     Max number of different atomic species (ntypx) = 10
     Max number of k-points (npk) =  40000
     Max angular momentum in pseudopotentials (lmaxx) =  3
     Waiting for input...
     file H.pz-vbc.UPF: wavefunction(s)  1S renormalized

     Subspace diagonalization in iterative solution of the eigenvalue
problem:
     parallel, distributed-memory algorithm (size of sub-group:  3*  3
procs)


   Stick Mesh
   ----------
   nst =  8705,  nstw =  2253, nsts =  8705
               n.st   n.stw   n.sts    n.g    n.gw   n.gs
   min         362      93     362   39280    5165   39280
   max         363      94     363   39289    5170   39289
       8705    2253    8705  942815  124019  942815



     bravais-lattice index     =            0
     lattice parameter (a_0)   =       1.8897  a.u.
     unit-cell volume          =   42474.8966 (a.u.)^3
     number of atoms/cell      =          222
     number of atomic types    =            2
     number of electrons       =       834.00
     number of Kohn-Sham states=          417
     kinetic-energy cutoff     =      30.0000  Ry
     charge density cutoff     =     120.0000  Ry
     convergence threshold     =      1.0E-06
     mixing beta               =       0.0500
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PZ   NOGX NOGC (1100)
     EXX-fraction              =        0.00

     celldm(1)=   1.889726  celldm(2)=   0.000000  celldm(3)=   0.000000
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of a_0)
               a(1) = (  10.000000   0.000000   0.000000 )
               a(2) = (   0.000000  25.575500   0.000000 )
               a(3) = (   0.000000   0.000000  24.610000 )

     reciprocal axes: (cart. coord. in units 2 pi/a_0)
               b(1) = (  0.100000  0.000000  0.000000 )
               b(2) = (  0.000000  0.039100  0.000000 )
               b(3) = (  0.000000  0.000000  0.040634 )


     PseudoPot. # 1 for C  read from file C.pz-vbc.UPF
     MD5 check sum: 8129035fc53e2fa5aad48791fe6e510b
     Pseudo is Norm-conserving, Zval =  4.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  269 points,  1 beta functions with:
                l(1) =   0

     PseudoPot. # 2 for H  read from file H.pz-vbc.UPF
     MD5 check sum: aa329623744ed3b79b6c0d10dade6a79
     Pseudo is Norm-conserving, Zval =  1.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  131 points,  0 beta functions with:

     atomic species   valence    mass     pseudopotential
        C              4.00    12.00000     C ( 1.00)
        H              1.00     1.00000     H ( 1.00)

      4 Sym.Ops. (no inversion)


   Cartesian axes

     site n.     atom                  positions (a_0 units)
         1           C   tau(  1) = (   5.0000001   2.8417300  23.9947604  )
         2           C   tau(  2) = (   5.0000001   3.5521601  22.7642604  )
         3           C   tau(  3) = (   5.0000001   1.4208700  23.9947604  )
         4           C   tau(  4) = (   5.0000001   2.8417300  21.5337604  )
         5           C   tau(  5) = (   5.0000001   3.5521601  20.3032604  )
         6           C   tau(  6) = (   5.0000001   0.7104400  22.7642604  )
         7           C   tau(  7) = (   5.0000001   1.4208700  21.5337604  )
         8           C   tau(  8) = (   5.0000001   2.8417300  19.0727503  )
         9           C   tau(  9) = (   5.0000001   3.5521601  17.8422503  )
        10           C   tau( 10) = (   5.0000001   0.7104400  20.3032604  )
        11           C   tau( 11) = (   5.0000001   1.4208700  19.0727503  )
        12           C   tau( 12) = (   5.0000001   2.8417300  16.6117503  )
        13           C   tau( 13) = (   5.0000001   3.5521601  15.3812503  )
        14           C   tau( 14) = (   5.0000001   0.7104400  17.8422503  )
        15           C   tau( 15) = (   5.0000001   1.4208700  16.6117503  )
        16           C   tau( 16) = (   5.0000001   2.8417300  14.1507502  )
        17           C   tau( 17) = (   5.0000001   3.5521601  12.9202502  )
        18           C   tau( 18) = (   5.0000001   0.7104400  15.3812503  )
        19           C   tau( 19) = (   5.0000001   1.4208700  14.1507502  )
        20           C   tau( 20) = (   5.0000001   2.8417300  11.6897502  )
        21           C   tau( 21) = (   5.0000001   3.5521601  10.4592502  )
        22           C   tau( 22) = (   5.0000001   0.7104400  12.9202502  )
        23           C   tau( 23) = (   5.0000001   1.4208700  11.6897502  )
        24           C   tau( 24) = (   5.0000001   2.8417300   9.2287482  )
        25           C   tau( 25) = (   5.0000001   3.5521601   7.9982471  )
        26           C   tau( 26) = (   5.0000001   0.7104400  10.4592502  )
        27           C   tau( 27) = (   5.0000001   1.4208700   9.2287482  )
        28           C   tau( 28) = (   5.0000001   2.8417300   6.7677461  )
        29           C   tau( 29) = (   5.0000001   3.5521601   5.5372451  )
        30           C   tau( 30) = (   5.0000001   0.7104400   7.9982471  )
        31           C   tau( 31) = (   5.0000001   1.4208700   6.7677461  )
        32           C   tau( 32) = (   5.0000001   2.8417300   4.3067441  )
        33           C   tau( 33) = (   5.0000001   3.5521601   3.0762441  )
        34           C   tau( 34) = (   5.0000001   0.7104400   5.5372451  )
        35           C   tau( 35) = (   5.0000001   1.4208700   4.3067441  )
        36           C   tau( 36) = (   5.0000001   2.8417300   1.8457430  )
        37           C   tau( 37) = (   5.0000001   3.5521601   0.6152419  )
        38           C   tau( 38) = (   5.0000001   0.7104400   3.0762441  )
        39           C   tau( 39) = (   5.0000001   1.4208700   1.8457430  )
        40           C   tau( 40) = (   5.0000001   0.7104400   0.6152419  )
        41           C   tau( 41) = (   5.0000001   7.1043101  23.9947604  )
        42           C   tau( 42) = (   5.0000001   7.8147401  22.7642604  )
        43           C   tau( 43) = (   5.0000001   5.6834501  23.9947604  )
        44           C   tau( 44) = (   5.0000001   7.1043101  21.5337604  )
        45           C   tau( 45) = (   5.0000001   7.8147401  20.3032604  )
        46           C   tau( 46) = (   5.0000001   4.9730201  22.7642604  )
        47           C   tau( 47) = (   5.0000001   5.6834501  21.5337604  )
        48           C   tau( 48) = (   5.0000001   7.1043101  19.0727503  )
        49           C   tau( 49) = (   5.0000001   7.8147401  17.8422503  )
        50           C   tau( 50) = (   5.0000001   4.9730201  20.3032604  )
        51           C   tau( 51) = (   5.0000001   5.6834501  19.0727503  )
        52           C   tau( 52) = (   5.0000001   7.1043101  16.6117503  )
        53           C   tau( 53) = (   5.0000001   4.9730201  17.8422503  )
        54           C   tau( 54) = (   5.0000001   5.6834501  16.6117503  )
        55           C   tau( 55) = (   5.0000001   4.9730201  15.3812503  )
        56           C   tau( 56) = (   5.0000001   5.6834501  14.1507502  )
        57           C   tau( 57) = (   5.0000001   7.1043101  11.6897502  )
        58           C   tau( 58) = (   5.0000001   7.8147401  10.4592502  )
        59           C   tau( 59) = (   5.0000001   4.9730201  12.9202502  )
        60           C   tau( 60) = (   5.0000001   5.6834501  11.6897502  )
        61           C   tau( 61) = (   5.0000001   7.1043101   9.2287482  )
        62           C   tau( 62) = (   5.0000001   7.8147401   7.9982471  )
        63           C   tau( 63) = (   5.0000001   4.9730201  10.4592502  )
        64           C   tau( 64) = (   5.0000001   5.6834501   9.2287482  )
        65           C   tau( 65) = (   5.0000001   7.1043101   6.7677461  )
        66           C   tau( 66) = (   5.0000001   7.8147401   5.5372451  )
        67           C   tau( 67) = (   5.0000001   4.9730201   7.9982471  )
        68           C   tau( 68) = (   5.0000001   5.6834501   6.7677461  )
        69           C   tau( 69) = (   5.0000001   7.1043101   4.3067441  )
        70           C   tau( 70) = (   5.0000001   7.8147401   3.0762441  )
        71           C   tau( 71) = (   5.0000001   4.9730201   5.5372451  )
        72           C   tau( 72) = (   5.0000001   5.6834501   4.3067441  )
        73           C   tau( 73) = (   5.0000001   7.1043101   1.8457430  )
        74           C   tau( 74) = (   5.0000001   7.8147401   0.6152419  )
        75           C   tau( 75) = (   5.0000001   4.9730201   3.0762441  )
        76           C   tau( 76) = (   5.0000001   5.6834501   1.8457430  )
        77           C   tau( 77) = (   5.0000001   4.9730201   0.6152419  )
        78           C   tau( 78) = (   5.0000001  11.3668902  23.9947604  )
        79           C   tau( 79) = (   5.0000001  12.0773202  22.7642604  )
        80           C   tau( 80) = (   5.0000001   9.9460302  23.9947604  )
        81           C   tau( 81) = (   5.0000001  11.3668902  21.5337604  )
        82           C   tau( 82) = (   5.0000001  12.0773202  20.3032604  )
        83           C   tau( 83) = (   5.0000001   9.2356002  22.7642604  )
        84           C   tau( 84) = (   5.0000001   9.9460302  21.5337604  )
        85           C   tau( 85) = (   5.0000001  11.3668902  19.0727503  )
        86           C   tau( 86) = (   5.0000001  12.0773202  17.8422503  )
        87           C   tau( 87) = (   5.0000001   9.2356002  20.3032604  )
        88           C   tau( 88) = (   5.0000001   9.9460302  19.0727503  )
        89           C   tau( 89) = (   5.0000001  11.3668902  16.6117503  )
        90           C   tau( 90) = (   5.0000001   9.2356002  17.8422503  )
        91           C   tau( 91) = (   5.0000001   9.9460302  16.6117503  )
        92           C   tau( 92) = (   5.0000001   9.2356002   7.9982471  )
        93           C   tau( 93) = (   5.0000001   9.9460302   6.7677461  )
        94           C   tau( 94) = (   5.0000001  11.3668902   4.3067441  )
        95           C   tau( 95) = (   5.0000001  12.0773202   3.0762441  )
        96           C   tau( 96) = (   5.0000001   9.2356002   5.5372451  )
        97           C   tau( 97) = (   5.0000001   9.9460302   4.3067441  )
        98           C   tau( 98) = (   5.0000001  11.3668902   1.8457430  )
        99           C   tau( 99) = (   5.0000001  12.0773202   0.6152419  )
       100           C   tau(100) = (   5.0000001   9.2356002   3.0762441  )
       101           C   tau(101) = (   5.0000001   9.9460302   1.8457430  )
       102           C   tau(102) = (   5.0000001   9.2356002   0.6152419  )
       103           C   tau(103) = (   5.0000001  15.6294703  23.9947604  )
       104           C   tau(104) = (   5.0000001  16.3399003  22.7642604  )
       105           C   tau(105) = (   5.0000001  14.2086102  23.9947604  )
       106           C   tau(106) = (   5.0000001  15.6294703  21.5337604  )
       107           C   tau(107) = (   5.0000001  16.3399003  20.3032604  )
       108           C   tau(108) = (   5.0000001  13.4981802  22.7642604  )
       109           C   tau(109) = (   5.0000001  14.2086102  21.5337604  )
       110           C   tau(110) = (   5.0000001  15.6294703  19.0727503  )
       111           C   tau(111) = (   5.0000001  16.3399003  17.8422503  )
       112           C   tau(112) = (   5.0000001  13.4981802  20.3032604  )
       113           C   tau(113) = (   5.0000001  14.2086102  19.0727503  )
       114           C   tau(114) = (   5.0000001  15.6294703  16.6117503  )
       115           C   tau(115) = (   5.0000001  13.4981802  17.8422503  )
       116           C   tau(116) = (   5.0000001  14.2086102  16.6117503  )
       117           C   tau(117) = (   5.0000001  16.3399003   7.9982471  )
       118           C   tau(118) = (   5.0000001  15.6294703   6.7677461  )
       119           C   tau(119) = (   5.0000001  16.3399003   5.5372451  )
       120           C   tau(120) = (   5.0000001  15.6294703   4.3067441  )
       121           C   tau(121) = (   5.0000001  16.3399003   3.0762441  )
       122           C   tau(122) = (   5.0000001  14.2086102   4.3067441  )
       123           C   tau(123) = (   5.0000001  15.6294703   1.8457430  )
       124           C   tau(124) = (   5.0000001  16.3399003   0.6152419  )
       125           C   tau(125) = (   5.0000001  13.4981802   3.0762441  )
       126           C   tau(126) = (   5.0000001  14.2086102   1.8457430  )
       127           C   tau(127) = (   5.0000001  13.4981802   0.6152419  )
       128           C   tau(128) = (   5.0000001  19.8920503  23.9947604  )
       129           C   tau(129) = (   5.0000001  20.6024804  22.7642604  )
       130           C   tau(130) = (   5.0000001  18.4711903  23.9947604  )
       131           C   tau(131) = (   5.0000001  19.8920503  21.5337604  )
       132           C   tau(132) = (   5.0000001  20.6024804  20.3032604  )
       133           C   tau(133) = (   5.0000001  17.7607603  22.7642604  )
       134           C   tau(134) = (   5.0000001  18.4711903  21.5337604  )
       135           C   tau(135) = (   5.0000001  19.8920503  19.0727503  )
       136           C   tau(136) = (   5.0000001  20.6024804  17.8422503  )
       137           C   tau(137) = (   5.0000001  17.7607603  20.3032604  )
       138           C   tau(138) = (   5.0000001  18.4711903  19.0727503  )
       139           C   tau(139) = (   5.0000001  19.8920503  16.6117503  )
       140           C   tau(140) = (   5.0000001  20.6024804  15.3812503  )
       141           C   tau(141) = (   5.0000001  17.7607603  17.8422503  )
       142           C   tau(142) = (   5.0000001  18.4711903  16.6117503  )
       143           C   tau(143) = (   5.0000001  19.8920503  14.1507502  )
       144           C   tau(144) = (   5.0000001  20.6024804  12.9202502  )
       145           C   tau(145) = (   5.0000001  19.8920503  11.6897502  )
       146           C   tau(146) = (   5.0000001  20.6024804  10.4592502  )
       147           C   tau(147) = (   5.0000001  18.4711903  11.6897502  )
       148           C   tau(148) = (   5.0000001  19.8920503   9.2287482  )
       149           C   tau(149) = (   5.0000001  20.6024804   7.9982471  )
       150           C   tau(150) = (   5.0000001  17.7607603  10.4592502  )
       151           C   tau(151) = (   5.0000001  18.4711903   9.2287482  )
       152           C   tau(152) = (   5.0000001  19.8920503   6.7677461  )
       153           C   tau(153) = (   5.0000001  20.6024804   5.5372451  )
       154           C   tau(154) = (   5.0000001  17.7607603   7.9982471  )
       155           C   tau(155) = (   5.0000001  18.4711903   6.7677461  )
       156           C   tau(156) = (   5.0000001  19.8920503   4.3067441  )
       157           C   tau(157) = (   5.0000001  20.6024804   3.0762441  )
       158           C   tau(158) = (   5.0000001  17.7607603   5.5372451  )
       159           C   tau(159) = (   5.0000001  18.4711903   4.3067441  )
       160           C   tau(160) = (   5.0000001  19.8920503   1.8457430  )
       161           C   tau(161) = (   5.0000001  20.6024804   0.6152419  )
       162           C   tau(162) = (   5.0000001  17.7607603   3.0762441  )
       163           C   tau(163) = (   5.0000001  18.4711903   1.8457430  )
       164           C   tau(164) = (   5.0000001  17.7607603   0.6152419  )
       165           C   tau(165) = (   5.0000001  24.1546304  23.9947604  )
       166           C   tau(166) = (   5.0000001  24.8650604  22.7642604  )
       167           C   tau(167) = (   5.0000001  22.7337704  23.9947604  )
       168           C   tau(168) = (   5.0000001  24.1546304  21.5337604  )
       169           C   tau(169) = (   5.0000001  24.8650604  20.3032604  )
       170           C   tau(170) = (   5.0000001  22.0233404  22.7642604  )
       171           C   tau(171) = (   5.0000001  22.7337704  21.5337604  )
       172           C   tau(172) = (   5.0000001  24.1546304  19.0727503  )
       173           C   tau(173) = (   5.0000001  24.8650604  17.8422503  )
       174           C   tau(174) = (   5.0000001  22.0233404  20.3032604  )
       175           C   tau(175) = (   5.0000001  22.7337704  19.0727503  )
       176           C   tau(176) = (   5.0000001  24.1546304  16.6117503  )
       177           C   tau(177) = (   5.0000001  24.8650604  15.3812503  )
       178           C   tau(178) = (   5.0000001  22.0233404  17.8422503  )
       179           C   tau(179) = (   5.0000001  22.7337704  16.6117503  )
       180           C   tau(180) = (   5.0000001  24.1546304  14.1507502  )
       181           C   tau(181) = (   5.0000001  24.8650604  12.9202502  )
       182           C   tau(182) = (   5.0000001  22.0233404  15.3812503  )
       183           C   tau(183) = (   5.0000001  22.7337704  14.1507502  )
       184           C   tau(184) = (   5.0000001  24.1546304  11.6897502  )
       185           C   tau(185) = (   5.0000001  24.8650604  10.4592502  )
       186           C   tau(186) = (   5.0000001  22.0233404  12.9202502  )
       187           C   tau(187) = (   5.0000001  22.7337704  11.6897502  )
       188           C   tau(188) = (   5.0000001  24.1546304   9.2287482  )
       189           C   tau(189) = (   5.0000001  24.8650604   7.9982471  )
       190           C   tau(190) = (   5.0000001  22.0233404  10.4592502  )
       191           C   tau(191) = (   5.0000001  22.7337704   9.2287482  )
       192           C   tau(192) = (   5.0000001  24.1546304   6.7677461  )
       193           C   tau(193) = (   5.0000001  24.8650604   5.5372451  )
       194           C   tau(194) = (   5.0000001  22.0233404   7.9982471  )
       195           C   tau(195) = (   5.0000001  22.7337704   6.7677461  )
       196           C   tau(196) = (   5.0000001  24.1546304   4.3067441  )
       197           C   tau(197) = (   5.0000001  24.8650604   3.0762441  )
       198           C   tau(198) = (   5.0000001  22.0233404   5.5372451  )
       199           C   tau(199) = (   5.0000001  22.7337704   4.3067441  )
       200           C   tau(200) = (   5.0000001  24.1546304   1.8457430  )
       201           C   tau(201) = (   5.0000001  24.8650604   0.6152419  )
       202           C   tau(202) = (   5.0000001  22.0233404   3.0762441  )
       203           C   tau(203) = (   5.0000001  22.7337704   1.8457430  )
       204           C   tau(204) = (   5.0000001  22.0233404   0.6152419  )
       205           H   tau(205) = (   5.0000001   7.6548101  15.6582603  )
       206           H   tau(206) = (   5.0000001   6.7844501  14.1507502  )
       207           H   tau(207) = (   5.0000001   7.6548101  12.6432402  )
       208           H   tau(208) = (   5.0000001   8.9157402  10.4592502  )
       209           H   tau(209) = (   5.0000001  11.9173902  15.6582603  )
       210           H   tau(210) = (   5.0000001   9.3955302  15.6582603  )
       211           H   tau(211) = (   5.0000001   9.7861002   8.9517412  )
       212           H   tau(212) = (   5.0000001  11.0470302   6.7677461  )
       213           H   tau(213) = (   5.0000001  11.9173902   5.2602381  )
       214           H   tau(214) = (   5.0000001  16.1799703  15.6582603  )
       215           H   tau(215) = (   5.0000001  13.6581102  15.6582603  )
       216           H   tau(216) = (   5.0000001  15.7894003   8.9517412  )
       217           H   tau(217) = (   5.0000001  14.5284703   6.7677461  )
       218           H   tau(218) = (   5.0000001  13.6581102   5.2602381  )
       219           H   tau(219) = (   5.0000001  17.9206903  15.6582603  )
       220           H   tau(220) = (   5.0000001  18.7910503  14.1507502  )
       221           H   tau(221) = (   5.0000001  17.9206903  12.6432402  )
       222           H   tau(222) = (   5.0000001  16.6597603  10.4592502  )

     number of k points=    16
                       cart. coord. in units 2pi/a_0
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0555556
        k(    2) = (   0.0000000   0.0000000   0.0067723), wk =   0.1111111
        k(    3) = (   0.0000000   0.0000000   0.0135446), wk =   0.1111111
        k(    4) = (   0.0000000   0.0000000  -0.0203169), wk =   0.0555556
        k(    5) = (   0.0000000   0.0065167   0.0000000), wk =   0.1111111
        k(    6) = (   0.0000000   0.0065167   0.0067723), wk =   0.2222222
        k(    7) = (   0.0000000   0.0065167   0.0135446), wk =   0.2222222
        k(    8) = (   0.0000000   0.0065167  -0.0203169), wk =   0.1111111
        k(    9) = (   0.0000000   0.0130333   0.0000000), wk =   0.1111111
        k(   10) = (   0.0000000   0.0130333   0.0067723), wk =   0.2222222
        k(   11) = (   0.0000000   0.0130333   0.0135446), wk =   0.2222222
        k(   12) = (   0.0000000   0.0130333  -0.0203169), wk =   0.1111111
        k(   13) = (   0.0000000  -0.0195500   0.0000000), wk =   0.0555556
        k(   14) = (   0.0000000  -0.0195500   0.0067723), wk =   0.1111111
        k(   15) = (   0.0000000  -0.0195500   0.0135446), wk =   0.1111111
        k(   16) = (   0.0000000  -0.0195500  -0.0203169), wk =   0.0555556

     G cutoff =   10.8547  ( 942815 G-vectors)     FFT grid: ( 72,180,180)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions        31.31 Mb     (   4920, 417)
        NL pseudopotentials            15.31 Mb     (   4920, 204)
        Each V/rho on FFT grid          1.58 Mb     ( 103680)
        Each G-vector array             0.30 Mb     (  39289)
        G-vector shells                 0.14 Mb     (  18612)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions       125.22 Mb     (   4920,1668)
        Each subspace H/S matrix       42.45 Mb     (   1668,1668)
        Each <psi_i|beta_j> matrix      1.30 Mb     (    204, 417)
        Arrays for rho mixing          12.66 Mb     ( 103680,   8)

     Initial potential from superposition of free atoms
     Check: negative starting charge=   -0.108545

     starting charge  833.99370, renormalised to  834.00000

     negative rho (up, down):  0.109E+00 0.000E+00
     Starting wfc are  834 atomic wfcs


On Thu, Sep 29, 2011 at 6:20 PM, Masoud <masoudnahali at gmail.com> wrote:

> Dear Swapnil
>
> The charge density cutoff of C and H Norm-Conserving pseudo-potentials
> should be set to a lower value say 4 times greater than plane-wave cutoff.
> Then you can increase it to examine the convergence issue. I hope it helps.
>
>
>
>
> Best Wishes
>
>  Masoud
>
>
>
> ----------------------------------------
> Masoud Nahali, Ph. D Student
> International School for Advanced Studies (SISSA)
> Sharif University of Technology
> P Save a Tree . . . Please don't print this e-mail unless you really need
> to.
>
>
>
> Swapnil wrote :
>>
>
>
>> Hi,
>>
>> I am sending the input file I am using for a graphene sheet with H
>> passivated antidots, the script is taking very long time to converge. The
>> simulations converge in 20 steps but it is taking terribly long. Can
>> anyone
>> comment on what changes can help bringing the time consumed down?
>>
>>  &control
>>    calculation  = 'scf'
>>    restart_mode = 'from_scratch'
>>    pseudo_dir   = '/work/s/sharma/schandratre/pseudo'
>>    outdir       = '/work/s/sharma/schandratre/triangular02strain'
>>
>>  /
>>  &system
>>
>>    ibrav = 0
>>
>> celldm(1) = 1.8897261
>> nat=222
>> ntyp=2
>> ecutwfc=30.0
>> ecutrho = 300.0
>> ,
>>  /
>>  &electrons
>>    conv_thr = 1.0d-6,
>>    mixing_beta=0.05,
>>  /
>>
>> ATOMIC_SPECIES
>> C 12.0000 C.pz-vbc.UPF
>> H 1.00000 H.pz-vbc.UPF
>>
>> ATOMIC_POSITIONS {angstrom}
>>  C   5.000000e+00  2.841730e+00  2.447465e+01
>>  C   5.000000e+00  3.552160e+00  2.321954e+01
>>  C   5.000000e+00  1.420870e+00  2.447465e+01
>>  C   5.000000e+00  2.841730e+00  2.196443e+01
>>  C   5.000000e+00  3.552160e+00  2.070932e+01
>>  C   5.000000e+00  7.104400e-01  2.321954e+01
>>  C   5.000000e+00  1.420870e+00  2.196443e+01
>>  C   5.000000e+00  2.841730e+00  1.945421e+01
>>  C   5.000000e+00  3.552160e+00  1.819910e+01
>>  C   5.000000e+00  7.104400e-01  2.070932e+01
>>  C   5.000000e+00  1.420870e+00  1.945421e+01
>>  C   5.000000e+00  2.841730e+00  1.694399e+01
>>  C   5.000000e+00  3.552160e+00  1.568888e+01
>>  C   5.000000e+00  7.104400e-01  1.819910e+01
>>  C   5.000000e+00  1.420870e+00  1.694399e+01
>>  C   5.000000e+00  2.841730e+00  1.443377e+01
>>  C   5.000000e+00  3.552160e+00  1.317866e+01
>>  C   5.000000e+00  7.104400e-01  1.568888e+01
>>  C   5.000000e+00  1.420870e+00  1.443377e+01
>>  C   5.000000e+00  2.841730e+00  1.192354e+01
>>  C   5.000000e+00  3.552160e+00  1.066843e+01
>>  C   5.000000e+00  7.104400e-01  1.317866e+01
>>  C   5.000000e+00  1.420870e+00  1.192354e+01
>>  C   5.000000e+00  2.841730e+00  9.413323e+00
>>  C   5.000000e+00  3.552160e+00  8.158212e+00
>>  C   5.000000e+00  7.104400e-01  1.066843e+01
>>  C   5.000000e+00  1.420870e+00  9.413323e+00
>>  C   5.000000e+00  2.841730e+00  6.903101e+00
>>  C   5.000000e+00  3.552160e+00  5.647990e+00
>>  C   5.000000e+00  7.104400e-01  8.158212e+00
>>  C   5.000000e+00  1.420870e+00  6.903101e+00
>>  C   5.000000e+00  2.841730e+00  4.392879e+00
>>  C   5.000000e+00  3.552160e+00  3.137768e+00
>>  C   5.000000e+00  7.104400e-01  5.647990e+00
>>  C   5.000000e+00  1.420870e+00  4.392879e+00
>>  C   5.000000e+00  2.841730e+00  1.882658e+00
>>  C   5.000000e+00  3.552160e+00  6.275467e-01
>>  C   5.000000e+00  7.104400e-01  3.137768e+00
>>  C   5.000000e+00  1.420870e+00  1.882658e+00
>>  C   5.000000e+00  7.104400e-01  6.275467e-01
>>  C   5.000000e+00  7.104310e+00  2.447465e+01
>>  C   5.000000e+00  7.814740e+00  2.321954e+01
>>  C   5.000000e+00  5.683450e+00  2.447465e+01
>>  C   5.000000e+00  7.104310e+00  2.196443e+01
>>  C   5.000000e+00  7.814740e+00  2.070932e+01
>>  C   5.000000e+00  4.973020e+00  2.321954e+01
>>  C   5.000000e+00  5.683450e+00  2.196443e+01
>>  C   5.000000e+00  7.104310e+00  1.945421e+01
>>  C   5.000000e+00  7.814740e+00  1.819910e+01
>>  C   5.000000e+00  4.973020e+00  2.070932e+01
>>  C   5.000000e+00  5.683450e+00  1.945421e+01
>>  C   5.000000e+00  7.104310e+00  1.694399e+01
>>  C   5.000000e+00  4.973020e+00  1.819910e+01
>>  C   5.000000e+00  5.683450e+00  1.694399e+01
>>  C   5.000000e+00  4.973020e+00  1.568888e+01
>>  C   5.000000e+00  5.683450e+00  1.443377e+01
>>  C   5.000000e+00  7.104310e+00  1.192354e+01
>>  C   5.000000e+00  7.814740e+00  1.066843e+01
>>  C   5.000000e+00  4.973020e+00  1.317866e+01
>>  C   5.000000e+00  5.683450e+00  1.192354e+01
>>  C   5.000000e+00  7.104310e+00  9.413323e+00
>>  C   5.000000e+00  7.814740e+00  8.158212e+00
>>  C   5.000000e+00  4.973020e+00  1.066843e+01
>>  C   5.000000e+00  5.683450e+00  9.413323e+00
>>  C   5.000000e+00  7.104310e+00  6.903101e+00
>>  C   5.000000e+00  7.814740e+00  5.647990e+00
>>  C   5.000000e+00  4.973020e+00  8.158212e+00
>>  C   5.000000e+00  5.683450e+00  6.903101e+00
>>  C   5.000000e+00  7.104310e+00  4.392879e+00
>>  C   5.000000e+00  7.814740e+00  3.137768e+00
>>  C   5.000000e+00  4.973020e+00  5.647990e+00
>>  C   5.000000e+00  5.683450e+00  4.392879e+00
>>  C   5.000000e+00  7.104310e+00  1.882658e+00
>>  C   5.000000e+00  7.814740e+00  6.275467e-01
>>  C   5.000000e+00  4.973020e+00  3.137768e+00
>>  C   5.000000e+00  5.683450e+00  1.882658e+00
>>  C   5.000000e+00  4.973020e+00  6.275467e-01
>>  C   5.000000e+00  1.136689e+01  2.447465e+01
>>  C   5.000000e+00  1.207732e+01  2.321954e+01
>>  C   5.000000e+00  9.946030e+00  2.447465e+01
>>  C   5.000000e+00  1.136689e+01  2.196443e+01
>>  C   5.000000e+00  1.207732e+01  2.070932e+01
>>  C   5.000000e+00  9.235600e+00  2.321954e+01
>>  C   5.000000e+00  9.946030e+00  2.196443e+01
>>  C   5.000000e+00  1.136689e+01  1.945421e+01
>>  C   5.000000e+00  1.207732e+01  1.819910e+01
>>  C   5.000000e+00  9.235600e+00  2.070932e+01
>>  C   5.000000e+00  9.946030e+00  1.945421e+01
>>  C   5.000000e+00  1.136689e+01  1.694399e+01
>>  C   5.000000e+00  9.235600e+00  1.819910e+01
>>  C   5.000000e+00  9.946030e+00  1.694399e+01
>>  C   5.000000e+00  9.235600e+00  8.158212e+00
>>  C   5.000000e+00  9.946030e+00  6.903101e+00
>>  C   5.000000e+00  1.136689e+01  4.392879e+00
>>  C   5.000000e+00  1.207732e+01  3.137768e+00
>>  C   5.000000e+00  9.235600e+00  5.647990e+00
>>  C   5.000000e+00  9.946030e+00  4.392879e+00
>>  C   5.000000e+00  1.136689e+01  1.882658e+00
>>  C   5.000000e+00  1.207732e+01  6.275467e-01
>>  C   5.000000e+00  9.235600e+00  3.137768e+00
>>  C   5.000000e+00  9.946030e+00  1.882658e+00
>>  C   5.000000e+00  9.235600e+00  6.275467e-01
>>  C   5.000000e+00  1.562947e+01  2.447465e+01
>>  C   5.000000e+00  1.633990e+01  2.321954e+01
>>  C   5.000000e+00  1.420861e+01  2.447465e+01
>>  C   5.000000e+00  1.562947e+01  2.196443e+01
>>  C   5.000000e+00  1.633990e+01  2.070932e+01
>>  C   5.000000e+00  1.349818e+01  2.321954e+01
>>  C   5.000000e+00  1.420861e+01  2.196443e+01
>>  C   5.000000e+00  1.562947e+01  1.945421e+01
>>  C   5.000000e+00  1.633990e+01  1.819910e+01
>>  C   5.000000e+00  1.349818e+01  2.070932e+01
>>  C   5.000000e+00  1.420861e+01  1.945421e+01
>>  C   5.000000e+00  1.562947e+01  1.694399e+01
>>  C   5.000000e+00  1.349818e+01  1.819910e+01
>>  C   5.000000e+00  1.420861e+01  1.694399e+01
>>  C   5.000000e+00  1.633990e+01  8.158212e+00
>>  C   5.000000e+00  1.562947e+01  6.903101e+00
>>  C   5.000000e+00  1.633990e+01  5.647990e+00
>>  C   5.000000e+00  1.562947e+01  4.392879e+00
>>  C   5.000000e+00  1.633990e+01  3.137768e+00
>>  C   5.000000e+00  1.420861e+01  4.392879e+00
>>  C   5.000000e+00  1.562947e+01  1.882658e+00
>>  C   5.000000e+00  1.633990e+01  6.275467e-01
>>  C   5.000000e+00  1.349818e+01  3.137768e+00
>>  C   5.000000e+00  1.420861e+01  1.882658e+00
>>  C   5.000000e+00  1.349818e+01  6.275467e-01
>>  C   5.000000e+00  1.989205e+01  2.447465e+01
>>  C   5.000000e+00  2.060248e+01  2.321954e+01
>>  C   5.000000e+00  1.847119e+01  2.447465e+01
>>  C   5.000000e+00  1.989205e+01  2.196443e+01
>>  C   5.000000e+00  2.060248e+01  2.070932e+01
>>  C   5.000000e+00  1.776076e+01  2.321954e+01
>>  C   5.000000e+00  1.847119e+01  2.196443e+01
>>  C   5.000000e+00  1.989205e+01  1.945421e+01
>>  C   5.000000e+00  2.060248e+01  1.819910e+01
>>  C   5.000000e+00  1.776076e+01  2.070932e+01
>>  C   5.000000e+00  1.847119e+01  1.945421e+01
>>  C   5.000000e+00  1.989205e+01  1.694399e+01
>>  C   5.000000e+00  2.060248e+01  1.568888e+01
>>  C   5.000000e+00  1.776076e+01  1.819910e+01
>>  C   5.000000e+00  1.847119e+01  1.694399e+01
>>  C   5.000000e+00  1.989205e+01  1.443377e+01
>>  C   5.000000e+00  2.060248e+01  1.317866e+01
>>  C   5.000000e+00  1.989205e+01  1.192354e+01
>>  C   5.000000e+00  2.060248e+01  1.066843e+01
>>  C   5.000000e+00  1.847119e+01  1.192354e+01
>>  C   5.000000e+00  1.989205e+01  9.413323e+00
>>  C   5.000000e+00  2.060248e+01  8.158212e+00
>>  C   5.000000e+00  1.776076e+01  1.066843e+01
>>  C   5.000000e+00  1.847119e+01  9.413323e+00
>>  C   5.000000e+00  1.989205e+01  6.903101e+00
>>  C   5.000000e+00  2.060248e+01  5.647990e+00
>>  C   5.000000e+00  1.776076e+01  8.158212e+00
>>  C   5.000000e+00  1.847119e+01  6.903101e+00
>>  C   5.000000e+00  1.989205e+01  4.392879e+00
>>  C   5.000000e+00  2.060248e+01  3.137768e+00
>>  C   5.000000e+00  1.776076e+01  5.647990e+00
>>  C   5.000000e+00  1.847119e+01  4.392879e+00
>>  C   5.000000e+00  1.989205e+01  1.882658e+00
>>  C   5.000000e+00  2.060248e+01  6.275467e-01
>>  C   5.000000e+00  1.776076e+01  3.137768e+00
>>  C   5.000000e+00  1.847119e+01  1.882658e+00
>>  C   5.000000e+00  1.776076e+01  6.275467e-01
>>  C   5.000000e+00  2.415463e+01  2.447465e+01
>>  C   5.000000e+00  2.486506e+01  2.321954e+01
>>  C   5.000000e+00  2.273377e+01  2.447465e+01
>>  C   5.000000e+00  2.415463e+01  2.196443e+01
>>  C   5.000000e+00  2.486506e+01  2.070932e+01
>>  C   5.000000e+00  2.202334e+01  2.321954e+01
>>  C   5.000000e+00  2.273377e+01  2.196443e+01
>>  C   5.000000e+00  2.415463e+01  1.945421e+01
>>  C   5.000000e+00  2.486506e+01  1.819910e+01
>>  C   5.000000e+00  2.202334e+01  2.070932e+01
>>  C   5.000000e+00  2.273377e+01  1.945421e+01
>>  C   5.000000e+00  2.415463e+01  1.694399e+01
>>  C   5.000000e+00  2.486506e+01  1.568888e+01
>>  C   5.000000e+00  2.202334e+01  1.819910e+01
>>  C   5.000000e+00  2.273377e+01  1.694399e+01
>>  C   5.000000e+00  2.415463e+01  1.443377e+01
>>  C   5.000000e+00  2.486506e+01  1.317866e+01
>>  C   5.000000e+00  2.202334e+01  1.568888e+01
>>  C   5.000000e+00  2.273377e+01  1.443377e+01
>>  C   5.000000e+00  2.415463e+01  1.192354e+01
>>  C   5.000000e+00  2.486506e+01  1.066843e+01
>>  C   5.000000e+00  2.202334e+01  1.317866e+01
>>  C   5.000000e+00  2.273377e+01  1.192354e+01
>>  C   5.000000e+00  2.415463e+01  9.413323e+00
>>  C   5.000000e+00  2.486506e+01  8.158212e+00
>>  C   5.000000e+00  2.202334e+01  1.066843e+01
>>  C   5.000000e+00  2.273377e+01  9.413323e+00
>>  C   5.000000e+00  2.415463e+01  6.903101e+00
>>  C   5.000000e+00  2.486506e+01  5.647990e+00
>>  C   5.000000e+00  2.202334e+01  8.158212e+00
>>  C   5.000000e+00  2.273377e+01  6.903101e+00
>>  C   5.000000e+00  2.415463e+01  4.392879e+00
>>  C   5.000000e+00  2.486506e+01  3.137768e+00
>>  C   5.000000e+00  2.202334e+01  5.647990e+00
>>  C   5.000000e+00  2.273377e+01  4.392879e+00
>>  C   5.000000e+00  2.415463e+01  1.882658e+00
>>  C   5.000000e+00  2.486506e+01  6.275467e-01
>>  C   5.000000e+00  2.202334e+01  3.137768e+00
>>  C   5.000000e+00  2.273377e+01  1.882658e+00
>>  C   5.000000e+00  2.202334e+01  6.275467e-01
>>  H   5.000000e+00  7.654810e+00  1.597142e+01
>>  H   5.000000e+00  6.784450e+00  1.443377e+01
>>  H   5.000000e+00  7.654810e+00  1.289611e+01
>>  H   5.000000e+00  8.915740e+00  1.066843e+01
>>  H   5.000000e+00  1.191739e+01  1.597142e+01
>>  H   5.000000e+00  9.395530e+00  1.597142e+01
>>  H   5.000000e+00  9.786100e+00  9.130776e+00
>>  H   5.000000e+00  1.104703e+01  6.903101e+00
>>  H   5.000000e+00  1.191739e+01  5.365443e+00
>>  H   5.000000e+00  1.617997e+01  1.597142e+01
>>  H   5.000000e+00  1.365811e+01  1.597142e+01
>>  H   5.000000e+00  1.578940e+01  9.130776e+00
>>  H   5.000000e+00  1.452847e+01  6.903101e+00
>>  H   5.000000e+00  1.365811e+01  5.365443e+00
>>  H   5.000000e+00  1.792069e+01  1.597142e+01
>>  H   5.000000e+00  1.879105e+01  1.443377e+01
>>  H   5.000000e+00  1.792069e+01  1.289611e+01
>>  H   5.000000e+00  1.665976e+01  1.066843e+01
>>
>> CELL_PARAMETERS
>> 10.000000 0.000000 0.0000000
>> 0.0000000 25.57550 0.0000000
>> 0.0000000 0.000000 25.102200
>>
>> K_POINTS {automatic}
>> 1 6 6   0 0 0
>>
>>
>> --
>> Regards,
>> Swapnil Chandratre
>> Graduate Student
>> Dept. of Mechanical Engineering,
>> University of Houston,
>> Houston, TX
>> (M)-713-294-9546
>>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
Regards,
Swapnil Chandratre
Graduate Student
Dept. of Mechanical Engineering,
University of Houston,
Houston, TX
(M)-713-294-9546
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