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 -------------- next 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