Program PWSCF v.5.1 starts on 23May2016 at 10: 2:37 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/quote Parallel version (MPI), running on 1 processors Waiting for input... Reading input from standard input 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 file In.pbesol-dn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 5S 5P 4D renormalized file Ga.pbesol-dnl-kjpaw_psl.1.0.0.UPF: wavefunction(s) 4S 3D renormalized file Si.pbesol-nl-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 24625 24625 6393 2929675 2929675 388059 bravais-lattice index = 0 lattice parameter (alat) = 33.2457 a.u. unit-cell volume = 37028.5335 (a.u.)^3 number of atoms/cell = 216 number of atomic types = 4 number of electrons = 1934.00 number of Kohn-Sham states= 1160 kinetic-energy cutoff = 70.0000 Ry charge density cutoff = 280.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.1000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PSX PSC ( 1 4 10 8 0) nstep = 300 celldm(1)= 33.245700 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 alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.007697 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 0.992362 ) PseudoPot. # 1 for In read from file: /fs/home/jw598/III-V_2/PP_PAW/In.pbesol-dn-kjpaw_psl.1.0.0.UPF MD5 check sum: 5a0961a42516b4bcee52f1d53f3caa90 Pseudo is Projector augmented-wave + core cor, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1241 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ga read from file: /fs/home/jw598/III-V_2/PP_PAW/Ga.pbesol-dnl-kjpaw_psl.1.0.0.UPF MD5 check sum: f398d17dd19dfbf14438cee6601463e7 Pseudo is Projector augmented-wave + core cor, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1205 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for As read from file: /fs/home/jw598/III-V_2/PP_PAW/As.pbesol-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 653f366e22ed7bf4d79ae839a68896cd Pseudo is Projector augmented-wave + core cor, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1209 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for Si read from file: /fs/home/jw598/III-V_2/PP_PAW/Si.pbesol-nl-kjpaw_psl.1.0.0.UPF MD5 check sum: d5649f7047c6545752df2796de769100 Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1 Shape of augmentation charge: PSQ Using radial grid of 1141 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential In 13.00 114.81800 In( 1.00) Ga 13.00 69.72300 Ga( 1.00) As 5.00 74.92160 As( 1.00) Si 4.00 28.08550 Si( 1.00) No symmetry found Cartesian axes site n. atom positions (alat units) 1 In tau( 1) = ( 0.0566667 0.2972567 0.2932097 ) 2 In tau( 2) = ( 0.3900000 0.2972567 0.2932097 ) 3 In tau( 3) = ( 0.7233333 0.2972567 0.2932097 ) 4 In tau( 4) = ( 0.0566667 0.6305900 0.2932097 ) 5 In tau( 5) = ( 0.3900000 0.6305900 0.2932097 ) 6 In tau( 6) = ( 0.7233333 0.6305900 0.2932097 ) 7 In tau( 7) = ( 0.0566667 0.9639233 0.2932097 ) 8 In tau( 8) = ( 0.3900000 0.9639233 0.2932097 ) 9 In tau( 9) = ( 0.7233333 0.9639233 0.2932097 ) 10 In tau( 10) = ( 0.0566667 0.2972567 0.6291087 ) 11 In tau( 11) = ( 0.3900000 0.2972567 0.6291087 ) 12 In tau( 12) = ( 0.7233333 0.2972567 0.6291087 ) 13 In tau( 13) = ( 0.0566667 0.6305900 0.6291087 ) 14 Si tau( 14) = ( 0.3903252 0.6302748 0.6260077 ) 15 In tau( 15) = ( 0.7233333 0.6305900 0.6291087 ) 16 In tau( 16) = ( 0.0566667 0.9639233 0.6291087 ) 17 In tau( 17) = ( 0.3900000 0.9639233 0.6291087 ) 18 In tau( 18) = ( 0.7233333 0.9639233 0.6291087 ) 19 In tau( 19) = ( 0.0566667 0.2972567 0.9650078 ) 20 In tau( 20) = ( 0.3900000 0.2972567 0.9650078 ) 21 In tau( 21) = ( 0.7233333 0.2972567 0.9650078 ) 22 In tau( 22) = ( 0.0566667 0.6305900 0.9650078 ) 23 In tau( 23) = ( 0.3900000 0.6305900 0.9650078 ) 24 In tau( 24) = ( 0.7233333 0.6305900 0.9650078 ) 25 In tau( 25) = ( 0.0566667 0.9639233 0.9650078 ) 26 In tau( 26) = ( 0.3900000 0.9639233 0.9650078 ) 27 In tau( 27) = ( 0.7233333 0.9639233 0.9650078 ) 28 In tau( 28) = ( 0.2233333 0.1305900 0.2932097 ) 29 In tau( 29) = ( 0.5566667 0.1305900 0.2932097 ) 30 In tau( 30) = ( 0.8900000 0.1305900 0.2932097 ) 31 In tau( 31) = ( 0.2233333 0.4639233 0.2932097 ) 32 In tau( 32) = ( 0.5566667 0.4639233 0.2932097 ) 33 In tau( 33) = ( 0.8900000 0.4639233 0.2932097 ) 34 In tau( 34) = ( 0.2233333 0.7972567 0.2932097 ) 35 In tau( 35) = ( 0.5566667 0.7972567 0.2932097 ) 36 In tau( 36) = ( 0.8900000 0.7972567 0.2932097 ) 37 In tau( 37) = ( 0.2233333 0.1305900 0.6291087 ) 38 In tau( 38) = ( 0.5566667 0.1305900 0.6291087 ) 39 In tau( 39) = ( 0.8900000 0.1305900 0.6291087 ) 40 In tau( 40) = ( 0.2246378 0.4649596 0.6260682 ) 41 In tau( 41) = ( 0.5545612 0.4654447 0.6319149 ) 42 In tau( 42) = ( 0.8900000 0.4639233 0.6291087 ) 43 In tau( 43) = ( 0.2213078 0.7973758 0.6259265 ) 44 In tau( 44) = ( 0.5550308 0.7961996 0.6267325 ) 45 In tau( 45) = ( 0.8900000 0.7972567 0.6291087 ) 46 In tau( 46) = ( 0.2233333 0.1305900 0.9650078 ) 47 In tau( 47) = ( 0.5566667 0.1305900 0.9650078 ) 48 In tau( 48) = ( 0.8900000 0.1305900 0.9650078 ) 49 In tau( 49) = ( 0.2233333 0.4639233 0.9650078 ) 50 In tau( 50) = ( 0.5566667 0.4639233 0.9650078 ) 51 In tau( 51) = ( 0.8900000 0.4639233 0.9650078 ) 52 In tau( 52) = ( 0.2233333 0.7972567 0.9650078 ) 53 In tau( 53) = ( 0.5566667 0.7972567 0.9650078 ) 54 In tau( 54) = ( 0.8900000 0.7972567 0.9650078 ) 55 Ga tau( 55) = ( 0.2233333 0.2972467 0.1252534 ) 56 Ga tau( 56) = ( 0.5566667 0.2972467 0.1252534 ) 57 Ga tau( 57) = ( 0.8900000 0.2972467 0.1252534 ) 58 Ga tau( 58) = ( 0.2233333 0.6305800 0.1252534 ) 59 Ga tau( 59) = ( 0.5566667 0.6305800 0.1252534 ) 60 Ga tau( 60) = ( 0.8900000 0.6305800 0.1252534 ) 61 Ga tau( 61) = ( 0.2233333 0.9639133 0.1252534 ) 62 Ga tau( 62) = ( 0.5566667 0.9639133 0.1252534 ) 63 Ga tau( 63) = ( 0.8900000 0.9639133 0.1252534 ) 64 Ga tau( 64) = ( 0.2233333 0.2972467 0.4611525 ) 65 Ga tau( 65) = ( 0.5566667 0.2972467 0.4611525 ) 66 Ga tau( 66) = ( 0.8900000 0.2972467 0.4611525 ) 67 Ga tau( 67) = ( 0.2203414 0.6271929 0.4614998 ) 68 Ga tau( 68) = ( 0.5567432 0.6337416 0.4613189 ) 69 Ga tau( 69) = ( 0.8900000 0.6305800 0.4611525 ) 70 Ga tau( 70) = ( 0.2233333 0.9639133 0.4611525 ) 71 Ga tau( 71) = ( 0.5566667 0.9639133 0.4611525 ) 72 Ga tau( 72) = ( 0.8900000 0.9639133 0.4611525 ) 73 Ga tau( 73) = ( 0.2233333 0.2972467 0.7970516 ) 74 Ga tau( 74) = ( 0.5566667 0.2972467 0.7970516 ) 75 Ga tau( 75) = ( 0.8900000 0.2972467 0.7970516 ) 76 Ga tau( 76) = ( 0.2235530 0.6338237 0.7958010 ) 77 Ga tau( 77) = ( 0.5554116 0.6270329 0.7937829 ) 78 Ga tau( 78) = ( 0.8900000 0.6305800 0.7970516 ) 79 Ga tau( 79) = ( 0.2233333 0.9639133 0.7970516 ) 80 Ga tau( 80) = ( 0.5566667 0.9639133 0.7970516 ) 81 Ga tau( 81) = ( 0.8900000 0.9639133 0.7970516 ) 82 Ga tau( 82) = ( 0.0566667 0.1305800 0.1252534 ) 83 Ga tau( 83) = ( 0.3900000 0.1305800 0.1252534 ) 84 Ga tau( 84) = ( 0.7233333 0.1305800 0.1252534 ) 85 Ga tau( 85) = ( 0.0566667 0.4639133 0.1252534 ) 86 Ga tau( 86) = ( 0.3900000 0.4639133 0.1252534 ) 87 Ga tau( 87) = ( 0.7233333 0.4639133 0.1252534 ) 88 Ga tau( 88) = ( 0.0566667 0.7972467 0.1252534 ) 89 Ga tau( 89) = ( 0.3900000 0.7972467 0.1252534 ) 90 Ga tau( 90) = ( 0.7233333 0.7972467 0.1252534 ) 91 Ga tau( 91) = ( 0.0566667 0.1305800 0.4611525 ) 92 Ga tau( 92) = ( 0.3900000 0.1305800 0.4611525 ) 93 Ga tau( 93) = ( 0.7233333 0.1305800 0.4611525 ) 94 Ga tau( 94) = ( 0.0566667 0.4639133 0.4611525 ) 95 Ga tau( 95) = ( 0.3877522 0.4628099 0.4582270 ) 96 Ga tau( 96) = ( 0.7233333 0.4639133 0.4611525 ) 97 Ga tau( 97) = ( 0.0566667 0.7972467 0.4611525 ) 98 Ga tau( 98) = ( 0.3888043 0.7978087 0.4638545 ) 99 Ga tau( 99) = ( 0.7233333 0.7972467 0.4611525 ) 100 Ga tau( 100) = ( 0.0566667 0.1305800 0.7970516 ) 101 Ga tau( 101) = ( 0.3900000 0.1305800 0.7970516 ) 102 Ga tau( 102) = ( 0.7233333 0.1305800 0.7970516 ) 103 Ga tau( 103) = ( 0.0566667 0.4639133 0.7970516 ) 104 Ga tau( 104) = ( 0.3887984 0.4618696 0.7985251 ) 105 Ga tau( 105) = ( 0.7233333 0.4639133 0.7970516 ) 106 Ga tau( 106) = ( 0.0566667 0.7972467 0.7970516 ) 107 Ga tau( 107) = ( 0.3878878 0.7953947 0.7975986 ) 108 Ga tau( 108) = ( 0.7233333 0.7972467 0.7970516 ) 109 As tau( 109) = ( 0.1400000 0.2139167 0.0479227 ) 110 As tau( 110) = ( 0.4733333 0.2139167 0.0479227 ) 111 As tau( 111) = ( 0.8066667 0.2139167 0.0479227 ) 112 As tau( 112) = ( 0.1400000 0.5472500 0.0479227 ) 113 As tau( 113) = ( 0.4733333 0.5472500 0.0479227 ) 114 As tau( 114) = ( 0.8066667 0.5472500 0.0479227 ) 115 As tau( 115) = ( 0.1400000 0.8805833 0.0479227 ) 116 As tau( 116) = ( 0.4733333 0.8805833 0.0479227 ) 117 As tau( 117) = ( 0.8066667 0.8805833 0.0479227 ) 118 As tau( 118) = ( 0.1400000 0.2139167 0.3838218 ) 119 As tau( 119) = ( 0.4733333 0.2139167 0.3838218 ) 120 As tau( 120) = ( 0.8066667 0.2139167 0.3838218 ) 121 As tau( 121) = ( 0.1400000 0.5472500 0.3838218 ) 122 As tau( 122) = ( 0.4733333 0.5472500 0.3838218 ) 123 As tau( 123) = ( 0.8066667 0.5472500 0.3838218 ) 124 As tau( 124) = ( 0.1400000 0.8805833 0.3838218 ) 125 As tau( 125) = ( 0.4733333 0.8805833 0.3838218 ) 126 As tau( 126) = ( 0.8066667 0.8805833 0.3838218 ) 127 As tau( 127) = ( 0.1400000 0.2139167 0.7197209 ) 128 As tau( 128) = ( 0.4733333 0.2139167 0.7197209 ) 129 As tau( 129) = ( 0.8066667 0.2139167 0.7197209 ) 130 As tau( 130) = ( 0.1400000 0.5472500 0.7197209 ) 131 As tau( 131) = ( 0.4727603 0.5467566 0.7218748 ) 132 As tau( 132) = ( 0.8066667 0.5472500 0.7197209 ) 133 As tau( 133) = ( 0.1400000 0.8805833 0.7197209 ) 134 As tau( 134) = ( 0.4733333 0.8805833 0.7197209 ) 135 As tau( 135) = ( 0.8066667 0.8805833 0.7197209 ) 136 As tau( 136) = ( 0.3066667 0.2139167 0.2025236 ) 137 As tau( 137) = ( 0.6400000 0.2139167 0.2025236 ) 138 As tau( 138) = ( 0.9733333 0.2139167 0.2025236 ) 139 As tau( 139) = ( 0.3066667 0.5472500 0.2025236 ) 140 As tau( 140) = ( 0.6400000 0.5472500 0.2025236 ) 141 As tau( 141) = ( 0.9733333 0.5472500 0.2025236 ) 142 As tau( 142) = ( 0.3066667 0.8805833 0.2025236 ) 143 As tau( 143) = ( 0.6400000 0.8805833 0.2025236 ) 144 As tau( 144) = ( 0.9733333 0.8805833 0.2025236 ) 145 As tau( 145) = ( 0.3066667 0.2139167 0.5384227 ) 146 As tau( 146) = ( 0.6400000 0.2139167 0.5384227 ) 147 As tau( 147) = ( 0.9733333 0.2139167 0.5384227 ) 148 As tau( 148) = ( 0.3059193 0.5439755 0.5387375 ) 149 As tau( 149) = ( 0.6400000 0.5472500 0.5384227 ) 150 As tau( 150) = ( 0.9733333 0.5472500 0.5384227 ) 151 As tau( 151) = ( 0.3066667 0.8805833 0.5384227 ) 152 As tau( 152) = ( 0.6400000 0.8805833 0.5384227 ) 153 As tau( 153) = ( 0.9733333 0.8805833 0.5384227 ) 154 As tau( 154) = ( 0.3066667 0.2139167 0.8743218 ) 155 As tau( 155) = ( 0.6400000 0.2139167 0.8743218 ) 156 As tau( 156) = ( 0.9733333 0.2139167 0.8743218 ) 157 As tau( 157) = ( 0.3066667 0.5472500 0.8743218 ) 158 As tau( 158) = ( 0.6400000 0.5472500 0.8743218 ) 159 As tau( 159) = ( 0.9733333 0.5472500 0.8743218 ) 160 As tau( 160) = ( 0.3066667 0.8805833 0.8743218 ) 161 As tau( 161) = ( 0.6400000 0.8805833 0.8743218 ) 162 As tau( 162) = ( 0.9733333 0.8805833 0.8743218 ) 163 As tau( 163) = ( 0.1400000 0.0472500 0.2025236 ) 164 As tau( 164) = ( 0.4733333 0.0472500 0.2025236 ) 165 As tau( 165) = ( 0.8066667 0.0472500 0.2025236 ) 166 As tau( 166) = ( 0.1400000 0.3805833 0.2025236 ) 167 As tau( 167) = ( 0.4733333 0.3805833 0.2025236 ) 168 As tau( 168) = ( 0.8066667 0.3805833 0.2025236 ) 169 As tau( 169) = ( 0.1400000 0.7139167 0.2025236 ) 170 As tau( 170) = ( 0.4733333 0.7139167 0.2025236 ) 171 As tau( 171) = ( 0.8066667 0.7139167 0.2025236 ) 172 As tau( 172) = ( 0.1400000 0.0472500 0.5384227 ) 173 As tau( 173) = ( 0.4733333 0.0472500 0.5384227 ) 174 As tau( 174) = ( 0.8066667 0.0472500 0.5384227 ) 175 As tau( 175) = ( 0.1400000 0.3805833 0.5384227 ) 176 As tau( 176) = ( 0.4733333 0.3805833 0.5384227 ) 177 As tau( 177) = ( 0.8066667 0.3805833 0.5384227 ) 178 As tau( 178) = ( 0.1400000 0.7139167 0.5384227 ) 179 As tau( 179) = ( 0.4753823 0.7125976 0.5382350 ) 180 As tau( 180) = ( 0.8066667 0.7139167 0.5384227 ) 181 As tau( 181) = ( 0.1400000 0.0472500 0.8743218 ) 182 As tau( 182) = ( 0.4733333 0.0472500 0.8743218 ) 183 As tau( 183) = ( 0.8066667 0.0472500 0.8743218 ) 184 As tau( 184) = ( 0.1400000 0.3805833 0.8743218 ) 185 As tau( 185) = ( 0.4733333 0.3805833 0.8743218 ) 186 As tau( 186) = ( 0.8066667 0.3805833 0.8743218 ) 187 As tau( 187) = ( 0.1400000 0.7139167 0.8743218 ) 188 As tau( 188) = ( 0.4733333 0.7139167 0.8743218 ) 189 As tau( 189) = ( 0.8066667 0.7139167 0.8743218 ) 190 As tau( 190) = ( 0.3066667 0.0472500 0.0479227 ) 191 As tau( 191) = ( 0.6400000 0.0472500 0.0479227 ) 192 As tau( 192) = ( 0.9733333 0.0472500 0.0479227 ) 193 As tau( 193) = ( 0.3066667 0.3805833 0.0479227 ) 194 As tau( 194) = ( 0.6400000 0.3805833 0.0479227 ) 195 As tau( 195) = ( 0.9733333 0.3805833 0.0479227 ) 196 As tau( 196) = ( 0.3066667 0.7139167 0.0479227 ) 197 As tau( 197) = ( 0.6400000 0.7139167 0.0479227 ) 198 As tau( 198) = ( 0.9733333 0.7139167 0.0479227 ) 199 As tau( 199) = ( 0.3066667 0.0472500 0.3838218 ) 200 As tau( 200) = ( 0.6400000 0.0472500 0.3838218 ) 201 As tau( 201) = ( 0.9733333 0.0472500 0.3838218 ) 202 As tau( 202) = ( 0.3066667 0.3805833 0.3838218 ) 203 As tau( 203) = ( 0.6400000 0.3805833 0.3838218 ) 204 As tau( 204) = ( 0.9733333 0.3805833 0.3838218 ) 205 As tau( 205) = ( 0.3066667 0.7139167 0.3838218 ) 206 As tau( 206) = ( 0.6400000 0.7139167 0.3838218 ) 207 As tau( 207) = ( 0.9733333 0.7139167 0.3838218 ) 208 As tau( 208) = ( 0.3066667 0.0472500 0.7197209 ) 209 As tau( 209) = ( 0.6400000 0.0472500 0.7197209 ) 210 As tau( 210) = ( 0.9733333 0.0472500 0.7197209 ) 211 As tau( 211) = ( 0.3066667 0.3805833 0.7197209 ) 212 As tau( 212) = ( 0.6400000 0.3805833 0.7197209 ) 213 As tau( 213) = ( 0.9733333 0.3805833 0.7197209 ) 214 As tau( 214) = ( 0.3046301 0.7167728 0.7168819 ) 215 As tau( 215) = ( 0.6400000 0.7139167 0.7197209 ) 216 As tau( 216) = ( 0.9733333 0.7139167 0.7197209 ) number of k points= 8 Marzari-Vanderbilt smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.0000000 -0.4961808), wk = 0.2500000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.2500000 k( 4) = ( 0.0000000 -0.5000000 -0.4961808), wk = 0.2500000 k( 5) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 k( 6) = ( -0.5000000 -0.5000000 -0.4961808), wk = 0.2500000 k( 7) = ( -0.5000000 0.0000000 0.0000000), wk = 0.2500000 k( 8) = ( -0.5000000 0.0000000 0.4961808), wk = 0.2500000 Dense grid: 2929675 G-vectors FFT dimensions: ( 180, 180, 180)