<div>Hi,</div><div><br></div><div>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?</div><div> Program PWSCF v.4.3 starts on 29Sep2011 at 20: 2:15 </div>
<div><br></div><div> This program is part of the open-source Quantum ESPRESSO suite</div><div> for quantum simulation of materials; please cite</div><div> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);</div>
<div> URL <a href="http://www.quantum-espresso.org">http://www.quantum-espresso.org</a>", </div><div> in publications or presentations arising from this work. More details at</div><div> <a href="http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO">http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO</a></div>
<div><br></div><div> Parallel version (MPI), running on 24 processors</div><div> R & G space division: proc/pool = 24</div><div><br></div><div> Current dimensions of program PWSCF are:</div><div> Max number of different atomic species (ntypx) = 10</div>
<div> Max number of k-points (npk) = 40000</div><div> Max angular momentum in pseudopotentials (lmaxx) = 3</div><div> Waiting for input...</div><div> file H.pz-vbc.UPF: wavefunction(s) 1S renormalized</div>
<div><br></div><div> Subspace diagonalization in iterative solution of the eigenvalue problem:</div><div> parallel, distributed-memory algorithm (size of sub-group: 3* 3 procs)</div><div><br></div><div><br></div>
<div> Stick Mesh</div><div> ----------</div><div> nst = 8705, nstw = 2253, nsts = 8705</div><div> <a href="http://n.st">n.st</a> n.stw n.sts n.g <a href="http://n.gw">n.gw</a> <a href="http://n.gs">n.gs</a></div>
<div> min 362 93 362 39280 5165 39280</div><div> max 363 94 363 39289 5170 39289</div><div> 8705 2253 8705 942815 124019 942815</div><div><br></div><div><br>
</div><div><br></div><div> bravais-lattice index = 0</div><div> lattice parameter (a_0) = 1.8897 a.u.</div><div> unit-cell volume = 42474.8966 (a.u.)^3</div><div> number of atoms/cell = 222</div>
<div> number of atomic types = 2</div><div> number of electrons = 834.00</div><div> number of Kohn-Sham states= 417</div><div> kinetic-energy cutoff = 30.0000 Ry</div>
<div> charge density cutoff = 120.0000 Ry</div><div> convergence threshold = 1.0E-06</div><div> mixing beta = 0.0500</div><div> number of iterations used = 8 plain mixing</div>
<div> Exchange-correlation = SLA PZ NOGX NOGC (1100)</div><div> EXX-fraction = 0.00</div><div><br></div><div> celldm(1)= 1.889726 celldm(2)= 0.000000 celldm(3)= 0.000000</div>
<div> celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000</div><div><br></div><div> crystal axes: (cart. coord. in units of a_0)</div><div> a(1) = ( 10.000000 0.000000 0.000000 ) </div>
<div> a(2) = ( 0.000000 25.575500 0.000000 ) </div><div> a(3) = ( 0.000000 0.000000 24.610000 ) </div><div><br></div><div> reciprocal axes: (cart. coord. in units 2 pi/a_0)</div>
<div> b(1) = ( 0.100000 0.000000 0.000000 ) </div><div> b(2) = ( 0.000000 0.039100 0.000000 ) </div><div> b(3) = ( 0.000000 0.000000 0.040634 ) </div><div><br></div><div>
<br></div><div> PseudoPot. # 1 for C read from file C.pz-vbc.UPF</div><div> MD5 check sum: 8129035fc53e2fa5aad48791fe6e510b</div><div> Pseudo is Norm-conserving, Zval = 4.0</div><div> Generated by new atomic code, or converted to UPF format</div>
<div> Using radial grid of 269 points, 1 beta functions with: </div><div> l(1) = 0</div><div><br></div><div> PseudoPot. # 2 for H read from file H.pz-vbc.UPF</div><div> MD5 check sum: aa329623744ed3b79b6c0d10dade6a79</div>
<div> Pseudo is Norm-conserving, Zval = 1.0</div><div> Generated by new atomic code, or converted to UPF format</div><div> Using radial grid of 131 points, 0 beta functions with: </div><div><br></div><div> atomic species valence mass pseudopotential</div>
<div> C 4.00 12.00000 C ( 1.00)</div><div> H 1.00 1.00000 H ( 1.00)</div><div><br></div><div> 4 Sym.Ops. (no inversion)</div><div><br></div><div><br></div><div> Cartesian axes</div>
<div><br></div><div> site n. atom positions (a_0 units)</div><div> 1 C tau( 1) = ( 5.0000001 2.8417300 23.9947604 )</div><div> 2 C tau( 2) = ( 5.0000001 3.5521601 22.7642604 )</div>
<div> 3 C tau( 3) = ( 5.0000001 1.4208700 23.9947604 )</div><div> 4 C tau( 4) = ( 5.0000001 2.8417300 21.5337604 )</div><div> 5 C tau( 5) = ( 5.0000001 3.5521601 20.3032604 )</div>
<div> 6 C tau( 6) = ( 5.0000001 0.7104400 22.7642604 )</div><div> 7 C tau( 7) = ( 5.0000001 1.4208700 21.5337604 )</div><div> 8 C tau( 8) = ( 5.0000001 2.8417300 19.0727503 )</div>
<div> 9 C tau( 9) = ( 5.0000001 3.5521601 17.8422503 )</div><div> 10 C tau( 10) = ( 5.0000001 0.7104400 20.3032604 )</div><div> 11 C tau( 11) = ( 5.0000001 1.4208700 19.0727503 )</div>
<div> 12 C tau( 12) = ( 5.0000001 2.8417300 16.6117503 )</div><div> 13 C tau( 13) = ( 5.0000001 3.5521601 15.3812503 )</div><div> 14 C tau( 14) = ( 5.0000001 0.7104400 17.8422503 )</div>
<div> 15 C tau( 15) = ( 5.0000001 1.4208700 16.6117503 )</div><div> 16 C tau( 16) = ( 5.0000001 2.8417300 14.1507502 )</div><div> 17 C tau( 17) = ( 5.0000001 3.5521601 12.9202502 )</div>
<div> 18 C tau( 18) = ( 5.0000001 0.7104400 15.3812503 )</div><div> 19 C tau( 19) = ( 5.0000001 1.4208700 14.1507502 )</div><div> 20 C tau( 20) = ( 5.0000001 2.8417300 11.6897502 )</div>
<div> 21 C tau( 21) = ( 5.0000001 3.5521601 10.4592502 )</div><div> 22 C tau( 22) = ( 5.0000001 0.7104400 12.9202502 )</div><div> 23 C tau( 23) = ( 5.0000001 1.4208700 11.6897502 )</div>
<div> 24 C tau( 24) = ( 5.0000001 2.8417300 9.2287482 )</div><div> 25 C tau( 25) = ( 5.0000001 3.5521601 7.9982471 )</div><div> 26 C tau( 26) = ( 5.0000001 0.7104400 10.4592502 )</div>
<div> 27 C tau( 27) = ( 5.0000001 1.4208700 9.2287482 )</div><div> 28 C tau( 28) = ( 5.0000001 2.8417300 6.7677461 )</div><div> 29 C tau( 29) = ( 5.0000001 3.5521601 5.5372451 )</div>
<div> 30 C tau( 30) = ( 5.0000001 0.7104400 7.9982471 )</div><div> 31 C tau( 31) = ( 5.0000001 1.4208700 6.7677461 )</div><div> 32 C tau( 32) = ( 5.0000001 2.8417300 4.3067441 )</div>
<div> 33 C tau( 33) = ( 5.0000001 3.5521601 3.0762441 )</div><div> 34 C tau( 34) = ( 5.0000001 0.7104400 5.5372451 )</div><div> 35 C tau( 35) = ( 5.0000001 1.4208700 4.3067441 )</div>
<div> 36 C tau( 36) = ( 5.0000001 2.8417300 1.8457430 )</div><div> 37 C tau( 37) = ( 5.0000001 3.5521601 0.6152419 )</div><div> 38 C tau( 38) = ( 5.0000001 0.7104400 3.0762441 )</div>
<div> 39 C tau( 39) = ( 5.0000001 1.4208700 1.8457430 )</div><div> 40 C tau( 40) = ( 5.0000001 0.7104400 0.6152419 )</div><div> 41 C tau( 41) = ( 5.0000001 7.1043101 23.9947604 )</div>
<div> 42 C tau( 42) = ( 5.0000001 7.8147401 22.7642604 )</div><div> 43 C tau( 43) = ( 5.0000001 5.6834501 23.9947604 )</div><div> 44 C tau( 44) = ( 5.0000001 7.1043101 21.5337604 )</div>
<div> 45 C tau( 45) = ( 5.0000001 7.8147401 20.3032604 )</div><div> 46 C tau( 46) = ( 5.0000001 4.9730201 22.7642604 )</div><div> 47 C tau( 47) = ( 5.0000001 5.6834501 21.5337604 )</div>
<div> 48 C tau( 48) = ( 5.0000001 7.1043101 19.0727503 )</div><div> 49 C tau( 49) = ( 5.0000001 7.8147401 17.8422503 )</div><div> 50 C tau( 50) = ( 5.0000001 4.9730201 20.3032604 )</div>
<div> 51 C tau( 51) = ( 5.0000001 5.6834501 19.0727503 )</div><div> 52 C tau( 52) = ( 5.0000001 7.1043101 16.6117503 )</div><div> 53 C tau( 53) = ( 5.0000001 4.9730201 17.8422503 )</div>
<div> 54 C tau( 54) = ( 5.0000001 5.6834501 16.6117503 )</div><div> 55 C tau( 55) = ( 5.0000001 4.9730201 15.3812503 )</div><div> 56 C tau( 56) = ( 5.0000001 5.6834501 14.1507502 )</div>
<div> 57 C tau( 57) = ( 5.0000001 7.1043101 11.6897502 )</div><div> 58 C tau( 58) = ( 5.0000001 7.8147401 10.4592502 )</div><div> 59 C tau( 59) = ( 5.0000001 4.9730201 12.9202502 )</div>
<div> 60 C tau( 60) = ( 5.0000001 5.6834501 11.6897502 )</div><div> 61 C tau( 61) = ( 5.0000001 7.1043101 9.2287482 )</div><div> 62 C tau( 62) = ( 5.0000001 7.8147401 7.9982471 )</div>
<div> 63 C tau( 63) = ( 5.0000001 4.9730201 10.4592502 )</div><div> 64 C tau( 64) = ( 5.0000001 5.6834501 9.2287482 )</div><div> 65 C tau( 65) = ( 5.0000001 7.1043101 6.7677461 )</div>
<div> 66 C tau( 66) = ( 5.0000001 7.8147401 5.5372451 )</div><div> 67 C tau( 67) = ( 5.0000001 4.9730201 7.9982471 )</div><div> 68 C tau( 68) = ( 5.0000001 5.6834501 6.7677461 )</div>
<div> 69 C tau( 69) = ( 5.0000001 7.1043101 4.3067441 )</div><div> 70 C tau( 70) = ( 5.0000001 7.8147401 3.0762441 )</div><div> 71 C tau( 71) = ( 5.0000001 4.9730201 5.5372451 )</div>
<div> 72 C tau( 72) = ( 5.0000001 5.6834501 4.3067441 )</div><div> 73 C tau( 73) = ( 5.0000001 7.1043101 1.8457430 )</div><div> 74 C tau( 74) = ( 5.0000001 7.8147401 0.6152419 )</div>
<div> 75 C tau( 75) = ( 5.0000001 4.9730201 3.0762441 )</div><div> 76 C tau( 76) = ( 5.0000001 5.6834501 1.8457430 )</div><div> 77 C tau( 77) = ( 5.0000001 4.9730201 0.6152419 )</div>
<div> 78 C tau( 78) = ( 5.0000001 11.3668902 23.9947604 )</div><div> 79 C tau( 79) = ( 5.0000001 12.0773202 22.7642604 )</div><div> 80 C tau( 80) = ( 5.0000001 9.9460302 23.9947604 )</div>
<div> 81 C tau( 81) = ( 5.0000001 11.3668902 21.5337604 )</div><div> 82 C tau( 82) = ( 5.0000001 12.0773202 20.3032604 )</div><div> 83 C tau( 83) = ( 5.0000001 9.2356002 22.7642604 )</div>
<div> 84 C tau( 84) = ( 5.0000001 9.9460302 21.5337604 )</div><div> 85 C tau( 85) = ( 5.0000001 11.3668902 19.0727503 )</div><div> 86 C tau( 86) = ( 5.0000001 12.0773202 17.8422503 )</div>
<div> 87 C tau( 87) = ( 5.0000001 9.2356002 20.3032604 )</div><div> 88 C tau( 88) = ( 5.0000001 9.9460302 19.0727503 )</div><div> 89 C tau( 89) = ( 5.0000001 11.3668902 16.6117503 )</div>
<div> 90 C tau( 90) = ( 5.0000001 9.2356002 17.8422503 )</div><div> 91 C tau( 91) = ( 5.0000001 9.9460302 16.6117503 )</div><div> 92 C tau( 92) = ( 5.0000001 9.2356002 7.9982471 )</div>
<div> 93 C tau( 93) = ( 5.0000001 9.9460302 6.7677461 )</div><div> 94 C tau( 94) = ( 5.0000001 11.3668902 4.3067441 )</div><div> 95 C tau( 95) = ( 5.0000001 12.0773202 3.0762441 )</div>
<div> 96 C tau( 96) = ( 5.0000001 9.2356002 5.5372451 )</div><div> 97 C tau( 97) = ( 5.0000001 9.9460302 4.3067441 )</div><div> 98 C tau( 98) = ( 5.0000001 11.3668902 1.8457430 )</div>
<div> 99 C tau( 99) = ( 5.0000001 12.0773202 0.6152419 )</div><div> 100 C tau(100) = ( 5.0000001 9.2356002 3.0762441 )</div><div> 101 C tau(101) = ( 5.0000001 9.9460302 1.8457430 )</div>
<div> 102 C tau(102) = ( 5.0000001 9.2356002 0.6152419 )</div><div> 103 C tau(103) = ( 5.0000001 15.6294703 23.9947604 )</div><div> 104 C tau(104) = ( 5.0000001 16.3399003 22.7642604 )</div>
<div> 105 C tau(105) = ( 5.0000001 14.2086102 23.9947604 )</div><div> 106 C tau(106) = ( 5.0000001 15.6294703 21.5337604 )</div><div> 107 C tau(107) = ( 5.0000001 16.3399003 20.3032604 )</div>
<div> 108 C tau(108) = ( 5.0000001 13.4981802 22.7642604 )</div><div> 109 C tau(109) = ( 5.0000001 14.2086102 21.5337604 )</div><div> 110 C tau(110) = ( 5.0000001 15.6294703 19.0727503 )</div>
<div> 111 C tau(111) = ( 5.0000001 16.3399003 17.8422503 )</div><div> 112 C tau(112) = ( 5.0000001 13.4981802 20.3032604 )</div><div> 113 C tau(113) = ( 5.0000001 14.2086102 19.0727503 )</div>
<div> 114 C tau(114) = ( 5.0000001 15.6294703 16.6117503 )</div><div> 115 C tau(115) = ( 5.0000001 13.4981802 17.8422503 )</div><div> 116 C tau(116) = ( 5.0000001 14.2086102 16.6117503 )</div>
<div> 117 C tau(117) = ( 5.0000001 16.3399003 7.9982471 )</div><div> 118 C tau(118) = ( 5.0000001 15.6294703 6.7677461 )</div><div> 119 C tau(119) = ( 5.0000001 16.3399003 5.5372451 )</div>
<div> 120 C tau(120) = ( 5.0000001 15.6294703 4.3067441 )</div><div> 121 C tau(121) = ( 5.0000001 16.3399003 3.0762441 )</div><div> 122 C tau(122) = ( 5.0000001 14.2086102 4.3067441 )</div>
<div> 123 C tau(123) = ( 5.0000001 15.6294703 1.8457430 )</div><div> 124 C tau(124) = ( 5.0000001 16.3399003 0.6152419 )</div><div> 125 C tau(125) = ( 5.0000001 13.4981802 3.0762441 )</div>
<div> 126 C tau(126) = ( 5.0000001 14.2086102 1.8457430 )</div><div> 127 C tau(127) = ( 5.0000001 13.4981802 0.6152419 )</div><div> 128 C tau(128) = ( 5.0000001 19.8920503 23.9947604 )</div>
<div> 129 C tau(129) = ( 5.0000001 20.6024804 22.7642604 )</div><div> 130 C tau(130) = ( 5.0000001 18.4711903 23.9947604 )</div><div> 131 C tau(131) = ( 5.0000001 19.8920503 21.5337604 )</div>
<div> 132 C tau(132) = ( 5.0000001 20.6024804 20.3032604 )</div><div> 133 C tau(133) = ( 5.0000001 17.7607603 22.7642604 )</div><div> 134 C tau(134) = ( 5.0000001 18.4711903 21.5337604 )</div>
<div> 135 C tau(135) = ( 5.0000001 19.8920503 19.0727503 )</div><div> 136 C tau(136) = ( 5.0000001 20.6024804 17.8422503 )</div><div> 137 C tau(137) = ( 5.0000001 17.7607603 20.3032604 )</div>
<div> 138 C tau(138) = ( 5.0000001 18.4711903 19.0727503 )</div><div> 139 C tau(139) = ( 5.0000001 19.8920503 16.6117503 )</div><div> 140 C tau(140) = ( 5.0000001 20.6024804 15.3812503 )</div>
<div> 141 C tau(141) = ( 5.0000001 17.7607603 17.8422503 )</div><div> 142 C tau(142) = ( 5.0000001 18.4711903 16.6117503 )</div><div> 143 C tau(143) = ( 5.0000001 19.8920503 14.1507502 )</div>
<div> 144 C tau(144) = ( 5.0000001 20.6024804 12.9202502 )</div><div> 145 C tau(145) = ( 5.0000001 19.8920503 11.6897502 )</div><div> 146 C tau(146) = ( 5.0000001 20.6024804 10.4592502 )</div>
<div> 147 C tau(147) = ( 5.0000001 18.4711903 11.6897502 )</div><div> 148 C tau(148) = ( 5.0000001 19.8920503 9.2287482 )</div><div> 149 C tau(149) = ( 5.0000001 20.6024804 7.9982471 )</div>
<div> 150 C tau(150) = ( 5.0000001 17.7607603 10.4592502 )</div><div> 151 C tau(151) = ( 5.0000001 18.4711903 9.2287482 )</div><div> 152 C tau(152) = ( 5.0000001 19.8920503 6.7677461 )</div>
<div> 153 C tau(153) = ( 5.0000001 20.6024804 5.5372451 )</div><div> 154 C tau(154) = ( 5.0000001 17.7607603 7.9982471 )</div><div> 155 C tau(155) = ( 5.0000001 18.4711903 6.7677461 )</div>
<div> 156 C tau(156) = ( 5.0000001 19.8920503 4.3067441 )</div><div> 157 C tau(157) = ( 5.0000001 20.6024804 3.0762441 )</div><div> 158 C tau(158) = ( 5.0000001 17.7607603 5.5372451 )</div>
<div> 159 C tau(159) = ( 5.0000001 18.4711903 4.3067441 )</div><div> 160 C tau(160) = ( 5.0000001 19.8920503 1.8457430 )</div><div> 161 C tau(161) = ( 5.0000001 20.6024804 0.6152419 )</div>
<div> 162 C tau(162) = ( 5.0000001 17.7607603 3.0762441 )</div><div> 163 C tau(163) = ( 5.0000001 18.4711903 1.8457430 )</div><div> 164 C tau(164) = ( 5.0000001 17.7607603 0.6152419 )</div>
<div> 165 C tau(165) = ( 5.0000001 24.1546304 23.9947604 )</div><div> 166 C tau(166) = ( 5.0000001 24.8650604 22.7642604 )</div><div> 167 C tau(167) = ( 5.0000001 22.7337704 23.9947604 )</div>
<div> 168 C tau(168) = ( 5.0000001 24.1546304 21.5337604 )</div><div> 169 C tau(169) = ( 5.0000001 24.8650604 20.3032604 )</div><div> 170 C tau(170) = ( 5.0000001 22.0233404 22.7642604 )</div>
<div> 171 C tau(171) = ( 5.0000001 22.7337704 21.5337604 )</div><div> 172 C tau(172) = ( 5.0000001 24.1546304 19.0727503 )</div><div> 173 C tau(173) = ( 5.0000001 24.8650604 17.8422503 )</div>
<div> 174 C tau(174) = ( 5.0000001 22.0233404 20.3032604 )</div><div> 175 C tau(175) = ( 5.0000001 22.7337704 19.0727503 )</div><div> 176 C tau(176) = ( 5.0000001 24.1546304 16.6117503 )</div>
<div> 177 C tau(177) = ( 5.0000001 24.8650604 15.3812503 )</div><div> 178 C tau(178) = ( 5.0000001 22.0233404 17.8422503 )</div><div> 179 C tau(179) = ( 5.0000001 22.7337704 16.6117503 )</div>
<div> 180 C tau(180) = ( 5.0000001 24.1546304 14.1507502 )</div><div> 181 C tau(181) = ( 5.0000001 24.8650604 12.9202502 )</div><div> 182 C tau(182) = ( 5.0000001 22.0233404 15.3812503 )</div>
<div> 183 C tau(183) = ( 5.0000001 22.7337704 14.1507502 )</div><div> 184 C tau(184) = ( 5.0000001 24.1546304 11.6897502 )</div><div> 185 C tau(185) = ( 5.0000001 24.8650604 10.4592502 )</div>
<div> 186 C tau(186) = ( 5.0000001 22.0233404 12.9202502 )</div><div> 187 C tau(187) = ( 5.0000001 22.7337704 11.6897502 )</div><div> 188 C tau(188) = ( 5.0000001 24.1546304 9.2287482 )</div>
<div> 189 C tau(189) = ( 5.0000001 24.8650604 7.9982471 )</div><div> 190 C tau(190) = ( 5.0000001 22.0233404 10.4592502 )</div><div> 191 C tau(191) = ( 5.0000001 22.7337704 9.2287482 )</div>
<div> 192 C tau(192) = ( 5.0000001 24.1546304 6.7677461 )</div><div> 193 C tau(193) = ( 5.0000001 24.8650604 5.5372451 )</div><div> 194 C tau(194) = ( 5.0000001 22.0233404 7.9982471 )</div>
<div> 195 C tau(195) = ( 5.0000001 22.7337704 6.7677461 )</div><div> 196 C tau(196) = ( 5.0000001 24.1546304 4.3067441 )</div><div> 197 C tau(197) = ( 5.0000001 24.8650604 3.0762441 )</div>
<div> 198 C tau(198) = ( 5.0000001 22.0233404 5.5372451 )</div><div> 199 C tau(199) = ( 5.0000001 22.7337704 4.3067441 )</div><div> 200 C tau(200) = ( 5.0000001 24.1546304 1.8457430 )</div>
<div> 201 C tau(201) = ( 5.0000001 24.8650604 0.6152419 )</div><div> 202 C tau(202) = ( 5.0000001 22.0233404 3.0762441 )</div><div> 203 C tau(203) = ( 5.0000001 22.7337704 1.8457430 )</div>
<div> 204 C tau(204) = ( 5.0000001 22.0233404 0.6152419 )</div><div> 205 H tau(205) = ( 5.0000001 7.6548101 15.6582603 )</div><div> 206 H tau(206) = ( 5.0000001 6.7844501 14.1507502 )</div>
<div> 207 H tau(207) = ( 5.0000001 7.6548101 12.6432402 )</div><div> 208 H tau(208) = ( 5.0000001 8.9157402 10.4592502 )</div><div> 209 H tau(209) = ( 5.0000001 11.9173902 15.6582603 )</div>
<div> 210 H tau(210) = ( 5.0000001 9.3955302 15.6582603 )</div><div> 211 H tau(211) = ( 5.0000001 9.7861002 8.9517412 )</div><div> 212 H tau(212) = ( 5.0000001 11.0470302 6.7677461 )</div>
<div> 213 H tau(213) = ( 5.0000001 11.9173902 5.2602381 )</div><div> 214 H tau(214) = ( 5.0000001 16.1799703 15.6582603 )</div><div> 215 H tau(215) = ( 5.0000001 13.6581102 15.6582603 )</div>
<div> 216 H tau(216) = ( 5.0000001 15.7894003 8.9517412 )</div><div> 217 H tau(217) = ( 5.0000001 14.5284703 6.7677461 )</div><div> 218 H tau(218) = ( 5.0000001 13.6581102 5.2602381 )</div>
<div> 219 H tau(219) = ( 5.0000001 17.9206903 15.6582603 )</div><div> 220 H tau(220) = ( 5.0000001 18.7910503 14.1507502 )</div><div> 221 H tau(221) = ( 5.0000001 17.9206903 12.6432402 )</div>
<div> 222 H tau(222) = ( 5.0000001 16.6597603 10.4592502 )</div><div><br></div><div> number of k points= 16</div><div> cart. coord. in units 2pi/a_0</div><div> k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0555556</div>
<div> k( 2) = ( 0.0000000 0.0000000 0.0067723), wk = 0.1111111</div><div> k( 3) = ( 0.0000000 0.0000000 0.0135446), wk = 0.1111111</div><div> k( 4) = ( 0.0000000 0.0000000 -0.0203169), wk = 0.0555556</div>
<div> k( 5) = ( 0.0000000 0.0065167 0.0000000), wk = 0.1111111</div><div> k( 6) = ( 0.0000000 0.0065167 0.0067723), wk = 0.2222222</div><div> k( 7) = ( 0.0000000 0.0065167 0.0135446), wk = 0.2222222</div>
<div> k( 8) = ( 0.0000000 0.0065167 -0.0203169), wk = 0.1111111</div><div> k( 9) = ( 0.0000000 0.0130333 0.0000000), wk = 0.1111111</div><div> k( 10) = ( 0.0000000 0.0130333 0.0067723), wk = 0.2222222</div>
<div> k( 11) = ( 0.0000000 0.0130333 0.0135446), wk = 0.2222222</div><div> k( 12) = ( 0.0000000 0.0130333 -0.0203169), wk = 0.1111111</div><div> k( 13) = ( 0.0000000 -0.0195500 0.0000000), wk = 0.0555556</div>
<div> k( 14) = ( 0.0000000 -0.0195500 0.0067723), wk = 0.1111111</div><div> k( 15) = ( 0.0000000 -0.0195500 0.0135446), wk = 0.1111111</div><div> k( 16) = ( 0.0000000 -0.0195500 -0.0203169), wk = 0.0555556</div>
<div><br></div><div> G cutoff = 10.8547 ( 942815 G-vectors) FFT grid: ( 72,180,180)</div><div><br></div><div> Largest allocated arrays est. size (Mb) dimensions</div><div> Kohn-Sham Wavefunctions 31.31 Mb ( 4920, 417)</div>
<div> NL pseudopotentials 15.31 Mb ( 4920, 204)</div><div> Each V/rho on FFT grid 1.58 Mb ( 103680)</div><div> Each G-vector array 0.30 Mb ( 39289)</div>
<div> G-vector shells 0.14 Mb ( 18612)</div><div> Largest temporary arrays est. size (Mb) dimensions</div><div> Auxiliary wavefunctions 125.22 Mb ( 4920,1668)</div>
<div> Each subspace H/S matrix 42.45 Mb ( 1668,1668)</div><div> Each <psi_i|beta_j> matrix 1.30 Mb ( 204, 417)</div><div> Arrays for rho mixing 12.66 Mb ( 103680, 8)</div>
<div><br></div><div> Initial potential from superposition of free atoms</div><div> Check: negative starting charge= -0.108545</div><div><br></div><div> starting charge 833.99370, renormalised to 834.00000</div>
<div><br></div><div> negative rho (up, down): 0.109E+00 0.000E+00</div><div> Starting wfc are 834 atomic wfcs</div><div><br></div><br><div class="gmail_quote">On Thu, Sep 29, 2011 at 6:20 PM, Masoud <span dir="ltr"><<a href="mailto:masoudnahali@gmail.com">masoudnahali@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">Dear Swapnil<div><br></div><div>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.<br>
<div><br></div><div><br clear="all"><div><div style="text-align:center"><span style="font-family:'Comic Sans MS';font-size:12px;line-height:14px"><br></span></div><div style="text-align:center"><span style="font-family:'Comic Sans MS';font-size:12px;line-height:14px"><br>
</span></div><div style="text-align:center"><span style="font-family:'Comic Sans MS';font-size:12px;line-height:14px">Best Wishes</span></div><div style="text-align:center"><span style="font-family:'Comic Sans MS';font-size:12px;line-height:14px"><br>
</span></div><span style="color:black;font-family:'Comic Sans MS';font-size:9pt;line-height:14px"><div style="text-align:center"> Masoud</div><div style="text-align:center"><br></div><div style="text-align:center">
<br></div><div style="text-align:center"><br></div></span><span style="font-family:arial,sans-serif;font-size:13px;background-color:rgb(255, 255, 255)">----------------------------------------</span><font face="'Comic Sans MS'"><span style="font-size:12px;line-height:14px"><br>
</span></font><span style="color:black;font-family:'Comic Sans MS';font-size:9pt;line-height:14px">Masoud Nahali, Ph. D Student</span></div><div><span style="color:black;font-family:'Comic Sans MS';font-size:9pt;line-height:14px">International School for Advanced Studies (SISSA)</span></div>
<div><span style="color:black;font-family:'Comic Sans MS';font-size:9pt;line-height:14px">Sharif University of Technology</span></div><div><span style="font-family:'Comic Sans MS';font-size:12px;line-height:14px"><span><span style="font-size:24pt;line-height:115%;font-family:Webdings;color:green">P</span></span><span><span style="font-size:10pt;line-height:115%;color:black"> </span></span><span style="color:black;font-family:'Comic Sans MS';font-size:9pt;line-height:14px"><span><span style="font-size:10pt;line-height:115%;color:black"></span></span><span><span style="font-size:7.5pt;line-height:115%;color:green">Save a Tree . . . </span></span></span><span><span style="font-size:7.5pt;line-height:115%;color:green">Please don't print this e-mail
unless you really need to.</span></span></span></div>
<div></div><br>
<br><br><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Swapnil wrote : <br></blockquote><div><div></div><div class="h5"><div> </div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Hi,<br>
<br>
I am sending the input file I am using for a graphene sheet with H<br>
passivated antidots, the script is taking very long time to converge. The<br>
simulations converge in 20 steps but it is taking terribly long. Can anyone<br>
comment on what changes can help bringing the time consumed down?<br>
<br>
&control<br>
calculation = 'scf'<br>
restart_mode = 'from_scratch'<br>
pseudo_dir = '/work/s/sharma/schandratre/pseudo'<br>
outdir = '/work/s/sharma/schandratre/triangular02strain'<br>
<br>
/<br>
&system<br>
<br>
ibrav = 0<br>
<br>
celldm(1) = 1.8897261<br>
nat=222<br>
ntyp=2<br>
ecutwfc=30.0<br>
ecutrho = 300.0<br>
,<br>
/<br>
&electrons<br>
conv_thr = 1.0d-6,<br>
mixing_beta=0.05,<br>
/<br>
<br>
ATOMIC_SPECIES<br>
C 12.0000 C.pz-vbc.UPF<br>
H 1.00000 H.pz-vbc.UPF<br>
<br>
ATOMIC_POSITIONS {angstrom}<br>
C 5.000000e+00 2.841730e+00 2.447465e+01<br>
C 5.000000e+00 3.552160e+00 2.321954e+01<br>
C 5.000000e+00 1.420870e+00 2.447465e+01<br>
C 5.000000e+00 2.841730e+00 2.196443e+01<br>
C 5.000000e+00 3.552160e+00 2.070932e+01<br>
C 5.000000e+00 7.104400e-01 2.321954e+01<br>
C 5.000000e+00 1.420870e+00 2.196443e+01<br>
C 5.000000e+00 2.841730e+00 1.945421e+01<br>
C 5.000000e+00 3.552160e+00 1.819910e+01<br>
C 5.000000e+00 7.104400e-01 2.070932e+01<br>
C 5.000000e+00 1.420870e+00 1.945421e+01<br>
C 5.000000e+00 2.841730e+00 1.694399e+01<br>
C 5.000000e+00 3.552160e+00 1.568888e+01<br>
C 5.000000e+00 7.104400e-01 1.819910e+01<br>
C 5.000000e+00 1.420870e+00 1.694399e+01<br>
C 5.000000e+00 2.841730e+00 1.443377e+01<br>
C 5.000000e+00 3.552160e+00 1.317866e+01<br>
C 5.000000e+00 7.104400e-01 1.568888e+01<br>
C 5.000000e+00 1.420870e+00 1.443377e+01<br>
C 5.000000e+00 2.841730e+00 1.192354e+01<br>
C 5.000000e+00 3.552160e+00 1.066843e+01<br>
C 5.000000e+00 7.104400e-01 1.317866e+01<br>
C 5.000000e+00 1.420870e+00 1.192354e+01<br>
C 5.000000e+00 2.841730e+00 9.413323e+00<br>
C 5.000000e+00 3.552160e+00 8.158212e+00<br>
C 5.000000e+00 7.104400e-01 1.066843e+01<br>
C 5.000000e+00 1.420870e+00 9.413323e+00<br>
C 5.000000e+00 2.841730e+00 6.903101e+00<br>
C 5.000000e+00 3.552160e+00 5.647990e+00<br>
C 5.000000e+00 7.104400e-01 8.158212e+00<br>
C 5.000000e+00 1.420870e+00 6.903101e+00<br>
C 5.000000e+00 2.841730e+00 4.392879e+00<br>
C 5.000000e+00 3.552160e+00 3.137768e+00<br>
C 5.000000e+00 7.104400e-01 5.647990e+00<br>
C 5.000000e+00 1.420870e+00 4.392879e+00<br>
C 5.000000e+00 2.841730e+00 1.882658e+00<br>
C 5.000000e+00 3.552160e+00 6.275467e-01<br>
C 5.000000e+00 7.104400e-01 3.137768e+00<br>
C 5.000000e+00 1.420870e+00 1.882658e+00<br>
C 5.000000e+00 7.104400e-01 6.275467e-01<br>
C 5.000000e+00 7.104310e+00 2.447465e+01<br>
C 5.000000e+00 7.814740e+00 2.321954e+01<br>
C 5.000000e+00 5.683450e+00 2.447465e+01<br>
C 5.000000e+00 7.104310e+00 2.196443e+01<br>
C 5.000000e+00 7.814740e+00 2.070932e+01<br>
C 5.000000e+00 4.973020e+00 2.321954e+01<br>
C 5.000000e+00 5.683450e+00 2.196443e+01<br>
C 5.000000e+00 7.104310e+00 1.945421e+01<br>
C 5.000000e+00 7.814740e+00 1.819910e+01<br>
C 5.000000e+00 4.973020e+00 2.070932e+01<br>
C 5.000000e+00 5.683450e+00 1.945421e+01<br>
C 5.000000e+00 7.104310e+00 1.694399e+01<br>
C 5.000000e+00 4.973020e+00 1.819910e+01<br>
C 5.000000e+00 5.683450e+00 1.694399e+01<br>
C 5.000000e+00 4.973020e+00 1.568888e+01<br>
C 5.000000e+00 5.683450e+00 1.443377e+01<br>
C 5.000000e+00 7.104310e+00 1.192354e+01<br>
C 5.000000e+00 7.814740e+00 1.066843e+01<br>
C 5.000000e+00 4.973020e+00 1.317866e+01<br>
C 5.000000e+00 5.683450e+00 1.192354e+01<br>
C 5.000000e+00 7.104310e+00 9.413323e+00<br>
C 5.000000e+00 7.814740e+00 8.158212e+00<br>
C 5.000000e+00 4.973020e+00 1.066843e+01<br>
C 5.000000e+00 5.683450e+00 9.413323e+00<br>
C 5.000000e+00 7.104310e+00 6.903101e+00<br>
C 5.000000e+00 7.814740e+00 5.647990e+00<br>
C 5.000000e+00 4.973020e+00 8.158212e+00<br>
C 5.000000e+00 5.683450e+00 6.903101e+00<br>
C 5.000000e+00 7.104310e+00 4.392879e+00<br>
C 5.000000e+00 7.814740e+00 3.137768e+00<br>
C 5.000000e+00 4.973020e+00 5.647990e+00<br>
C 5.000000e+00 5.683450e+00 4.392879e+00<br>
C 5.000000e+00 7.104310e+00 1.882658e+00<br>
C 5.000000e+00 7.814740e+00 6.275467e-01<br>
C 5.000000e+00 4.973020e+00 3.137768e+00<br>
C 5.000000e+00 5.683450e+00 1.882658e+00<br>
C 5.000000e+00 4.973020e+00 6.275467e-01<br>
C 5.000000e+00 1.136689e+01 2.447465e+01<br>
C 5.000000e+00 1.207732e+01 2.321954e+01<br>
C 5.000000e+00 9.946030e+00 2.447465e+01<br>
C 5.000000e+00 1.136689e+01 2.196443e+01<br>
C 5.000000e+00 1.207732e+01 2.070932e+01<br>
C 5.000000e+00 9.235600e+00 2.321954e+01<br>
C 5.000000e+00 9.946030e+00 2.196443e+01<br>
C 5.000000e+00 1.136689e+01 1.945421e+01<br>
C 5.000000e+00 1.207732e+01 1.819910e+01<br>
C 5.000000e+00 9.235600e+00 2.070932e+01<br>
C 5.000000e+00 9.946030e+00 1.945421e+01<br>
C 5.000000e+00 1.136689e+01 1.694399e+01<br>
C 5.000000e+00 9.235600e+00 1.819910e+01<br>
C 5.000000e+00 9.946030e+00 1.694399e+01<br>
C 5.000000e+00 9.235600e+00 8.158212e+00<br>
C 5.000000e+00 9.946030e+00 6.903101e+00<br>
C 5.000000e+00 1.136689e+01 4.392879e+00<br>
C 5.000000e+00 1.207732e+01 3.137768e+00<br>
C 5.000000e+00 9.235600e+00 5.647990e+00<br>
C 5.000000e+00 9.946030e+00 4.392879e+00<br>
C 5.000000e+00 1.136689e+01 1.882658e+00<br>
C 5.000000e+00 1.207732e+01 6.275467e-01<br>
C 5.000000e+00 9.235600e+00 3.137768e+00<br>
C 5.000000e+00 9.946030e+00 1.882658e+00<br>
C 5.000000e+00 9.235600e+00 6.275467e-01<br>
C 5.000000e+00 1.562947e+01 2.447465e+01<br>
C 5.000000e+00 1.633990e+01 2.321954e+01<br>
C 5.000000e+00 1.420861e+01 2.447465e+01<br>
C 5.000000e+00 1.562947e+01 2.196443e+01<br>
C 5.000000e+00 1.633990e+01 2.070932e+01<br>
C 5.000000e+00 1.349818e+01 2.321954e+01<br>
C 5.000000e+00 1.420861e+01 2.196443e+01<br>
C 5.000000e+00 1.562947e+01 1.945421e+01<br>
C 5.000000e+00 1.633990e+01 1.819910e+01<br>
C 5.000000e+00 1.349818e+01 2.070932e+01<br>
C 5.000000e+00 1.420861e+01 1.945421e+01<br>
C 5.000000e+00 1.562947e+01 1.694399e+01<br>
C 5.000000e+00 1.349818e+01 1.819910e+01<br>
C 5.000000e+00 1.420861e+01 1.694399e+01<br>
C 5.000000e+00 1.633990e+01 8.158212e+00<br>
C 5.000000e+00 1.562947e+01 6.903101e+00<br>
C 5.000000e+00 1.633990e+01 5.647990e+00<br>
C 5.000000e+00 1.562947e+01 4.392879e+00<br>
C 5.000000e+00 1.633990e+01 3.137768e+00<br>
C 5.000000e+00 1.420861e+01 4.392879e+00<br>
C 5.000000e+00 1.562947e+01 1.882658e+00<br>
C 5.000000e+00 1.633990e+01 6.275467e-01<br>
C 5.000000e+00 1.349818e+01 3.137768e+00<br>
C 5.000000e+00 1.420861e+01 1.882658e+00<br>
C 5.000000e+00 1.349818e+01 6.275467e-01<br>
C 5.000000e+00 1.989205e+01 2.447465e+01<br>
C 5.000000e+00 2.060248e+01 2.321954e+01<br>
C 5.000000e+00 1.847119e+01 2.447465e+01<br>
C 5.000000e+00 1.989205e+01 2.196443e+01<br>
C 5.000000e+00 2.060248e+01 2.070932e+01<br>
C 5.000000e+00 1.776076e+01 2.321954e+01<br>
C 5.000000e+00 1.847119e+01 2.196443e+01<br>
C 5.000000e+00 1.989205e+01 1.945421e+01<br>
C 5.000000e+00 2.060248e+01 1.819910e+01<br>
C 5.000000e+00 1.776076e+01 2.070932e+01<br>
C 5.000000e+00 1.847119e+01 1.945421e+01<br>
C 5.000000e+00 1.989205e+01 1.694399e+01<br>
C 5.000000e+00 2.060248e+01 1.568888e+01<br>
C 5.000000e+00 1.776076e+01 1.819910e+01<br>
C 5.000000e+00 1.847119e+01 1.694399e+01<br>
C 5.000000e+00 1.989205e+01 1.443377e+01<br>
C 5.000000e+00 2.060248e+01 1.317866e+01<br>
C 5.000000e+00 1.989205e+01 1.192354e+01<br>
C 5.000000e+00 2.060248e+01 1.066843e+01<br>
C 5.000000e+00 1.847119e+01 1.192354e+01<br>
C 5.000000e+00 1.989205e+01 9.413323e+00<br>
C 5.000000e+00 2.060248e+01 8.158212e+00<br>
C 5.000000e+00 1.776076e+01 1.066843e+01<br>
C 5.000000e+00 1.847119e+01 9.413323e+00<br>
C 5.000000e+00 1.989205e+01 6.903101e+00<br>
C 5.000000e+00 2.060248e+01 5.647990e+00<br>
C 5.000000e+00 1.776076e+01 8.158212e+00<br>
C 5.000000e+00 1.847119e+01 6.903101e+00<br>
C 5.000000e+00 1.989205e+01 4.392879e+00<br>
C 5.000000e+00 2.060248e+01 3.137768e+00<br>
C 5.000000e+00 1.776076e+01 5.647990e+00<br>
C 5.000000e+00 1.847119e+01 4.392879e+00<br>
C 5.000000e+00 1.989205e+01 1.882658e+00<br>
C 5.000000e+00 2.060248e+01 6.275467e-01<br>
C 5.000000e+00 1.776076e+01 3.137768e+00<br>
C 5.000000e+00 1.847119e+01 1.882658e+00<br>
C 5.000000e+00 1.776076e+01 6.275467e-01<br>
C 5.000000e+00 2.415463e+01 2.447465e+01<br>
C 5.000000e+00 2.486506e+01 2.321954e+01<br>
C 5.000000e+00 2.273377e+01 2.447465e+01<br>
C 5.000000e+00 2.415463e+01 2.196443e+01<br>
C 5.000000e+00 2.486506e+01 2.070932e+01<br>
C 5.000000e+00 2.202334e+01 2.321954e+01<br>
C 5.000000e+00 2.273377e+01 2.196443e+01<br>
C 5.000000e+00 2.415463e+01 1.945421e+01<br>
C 5.000000e+00 2.486506e+01 1.819910e+01<br>
C 5.000000e+00 2.202334e+01 2.070932e+01<br>
C 5.000000e+00 2.273377e+01 1.945421e+01<br>
C 5.000000e+00 2.415463e+01 1.694399e+01<br>
C 5.000000e+00 2.486506e+01 1.568888e+01<br>
C 5.000000e+00 2.202334e+01 1.819910e+01<br>
C 5.000000e+00 2.273377e+01 1.694399e+01<br>
C 5.000000e+00 2.415463e+01 1.443377e+01<br>
C 5.000000e+00 2.486506e+01 1.317866e+01<br>
C 5.000000e+00 2.202334e+01 1.568888e+01<br>
C 5.000000e+00 2.273377e+01 1.443377e+01<br>
C 5.000000e+00 2.415463e+01 1.192354e+01<br>
C 5.000000e+00 2.486506e+01 1.066843e+01<br>
C 5.000000e+00 2.202334e+01 1.317866e+01<br>
C 5.000000e+00 2.273377e+01 1.192354e+01<br>
C 5.000000e+00 2.415463e+01 9.413323e+00<br>
C 5.000000e+00 2.486506e+01 8.158212e+00<br>
C 5.000000e+00 2.202334e+01 1.066843e+01<br>
C 5.000000e+00 2.273377e+01 9.413323e+00<br>
C 5.000000e+00 2.415463e+01 6.903101e+00<br>
C 5.000000e+00 2.486506e+01 5.647990e+00<br>
C 5.000000e+00 2.202334e+01 8.158212e+00<br>
C 5.000000e+00 2.273377e+01 6.903101e+00<br>
C 5.000000e+00 2.415463e+01 4.392879e+00<br>
C 5.000000e+00 2.486506e+01 3.137768e+00<br>
C 5.000000e+00 2.202334e+01 5.647990e+00<br>
C 5.000000e+00 2.273377e+01 4.392879e+00<br>
C 5.000000e+00 2.415463e+01 1.882658e+00<br>
C 5.000000e+00 2.486506e+01 6.275467e-01<br>
C 5.000000e+00 2.202334e+01 3.137768e+00<br>
C 5.000000e+00 2.273377e+01 1.882658e+00<br>
C 5.000000e+00 2.202334e+01 6.275467e-01<br>
H 5.000000e+00 7.654810e+00 1.597142e+01<br>
H 5.000000e+00 6.784450e+00 1.443377e+01<br>
H 5.000000e+00 7.654810e+00 1.289611e+01<br>
H 5.000000e+00 8.915740e+00 1.066843e+01<br>
H 5.000000e+00 1.191739e+01 1.597142e+01<br>
H 5.000000e+00 9.395530e+00 1.597142e+01<br>
H 5.000000e+00 9.786100e+00 9.130776e+00<br>
H 5.000000e+00 1.104703e+01 6.903101e+00<br>
H 5.000000e+00 1.191739e+01 5.365443e+00<br>
H 5.000000e+00 1.617997e+01 1.597142e+01<br>
H 5.000000e+00 1.365811e+01 1.597142e+01<br>
H 5.000000e+00 1.578940e+01 9.130776e+00<br>
H 5.000000e+00 1.452847e+01 6.903101e+00<br>
H 5.000000e+00 1.365811e+01 5.365443e+00<br>
H 5.000000e+00 1.792069e+01 1.597142e+01<br>
H 5.000000e+00 1.879105e+01 1.443377e+01<br>
H 5.000000e+00 1.792069e+01 1.289611e+01<br>
H 5.000000e+00 1.665976e+01 1.066843e+01<br>
<br>
CELL_PARAMETERS<br>
10.000000 0.000000 0.0000000<br>
0.0000000 25.57550 0.0000000<br>
0.0000000 0.000000 25.102200<br>
<br>
K_POINTS {automatic}<br>
1 6 6 0 0 0<br>
<br>
<br>
--<br>
Regards,<br>
Swapnil Chandratre<br>
Graduate Student<br>
Dept. of Mechanical Engineering,<br>
University of Houston,<br>
Houston, TX<br>
(M)-<a href="tel:713-294-9546" value="+17132949546" target="_blank">713-294-9546</a><br></blockquote></div></div></div></div></div>
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<br></blockquote></div><br><br clear="all"><div><br></div>-- <br>Regards,<br>Swapnil Chandratre<br>Graduate Student<br>Dept. of Mechanical Engineering,<br>University of Houston,<br>Houston, TX<br>(M)-713-294-9546<br>