Waiting for input... Reading input from standard input his 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 Serial ve h Waiting for input... Reading input from standard input Reading input from standard input Reading input from standard input Warning: card &CELL ignored Warning: card CELL_DYNAMICS = 'BFGS', ignored Warning: card / ignored 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 Atomic positions and unit cell read from directory: ./Si_In_+1.save/ 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 Atomic positions and unit cell read from directory: ./Si_In_+1.save/ Reading input from standard input Open_input_file: error opening input_tmp.in %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine read_input (2): opening input file %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 12879 12879 3371 965641 965641 128949 G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 12879 12879 3371 965641 965641 128949 bravais-lattice index = 0 lattice parameter (alat) = 43.4000 a.u. unit-cell volume = 20217.8142 (a.u.)^3 number of atoms/cell = 128 number of atomic types = 4 number of electrons = 512.00 number of Kohn-Sham states= 307 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = SLA-PZ-NOGX-NOGC ( 1 1 0 0 0) nstep = 600 celldm(1)= 43.400000 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) = ( -0.497349 0.000000 0.499933 ) a(2) = ( 0.000000 0.497349 0.499933 ) a(3) = ( -0.497349 0.497349 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.005330 -1.005330 1.000134 ) b(2) = ( 1.005330 1.005330 1.000134 ) b(3) = ( -1.005330 1.005330 -1.000134 ) PseudoPot. # 1 for As read from file: /fs/home/jw598/III-V/QE/pseudopotentials/NORMCONS/As.pz-hgh.UPF MD5 check sum: 19ccbb18ac7fdc8ac5652dbe56319a83 Pseudo is Norm-conserving, Zval = 5.0 Generated in analytical, separable form Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 PseudoPot. # 2 for Ga read from file: /fs/home/jw598/III-V/QE/pseudopotentials/NORMCONS/Ga.pz-hgh.UPF MD5 check sum: 6cc93efd947931da6112c38a3d7d5050 Pseudo is Norm-conserving, Zval = 3.0 Generated in analytical, separable form Using radial grid of 1205 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 PseudoPot. # 3 for In read from file: /fs/home/jw598/III-V/QE/pseudopotentials/NORMCONS/In.pz-hgh.UPF MD5 check sum: 6349c435d2f379c50dfc306885eec88d Pseudo is Norm-conserving, Zval = 3.0 Generated in analytical, separable form Using radial grid of 1241 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 PseudoPot. # 4 for Si read from file: /fs/home/jw598/III-V/QE/pseudopotentials/NORMCONS/Si.pz-hgh.UPF MD5 check sum: 25fb7e4b2a424837d2736a86fcdce72e Pseudo is Norm-conserving, Zval = 4.0 Generated in analytical, separable form Using radial grid of 1141 points, 3 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 atomic species valence mass pseudopotential As 5.00 74.92159 As( 1.00) Ga 3.00 69.72300 Ga( 1.00) In 3.00 114.81800 In( 1.00) Si 4.00 28.08510 Si( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) point group C_1 (1) there are 1 classes the character table: E A 1.00 the symmetry operations in each class: E 1 Cartesian axes site n. atom positions (alat units) 1 In tau( 1) = ( -0.3276744 0.2252253 0.3511698 ) 2 As tau( 2) = ( -0.3898211 0.1629713 0.4180766 ) 3 Ga tau( 3) = ( -0.4520026 0.2252227 0.4762939 ) 4 As tau( 4) = ( -0.5138159 0.2883935 0.4189998 ) 5 Ga tau( 5) = ( -0.5776116 0.3499103 0.4770337 ) 6 As tau( 6) = ( -0.6383176 0.4115120 0.4179100 ) 7 Ga tau( 7) = ( -0.7000181 0.4721929 0.4769057 ) 8 As tau( 8) = ( -0.7616824 0.5358332 0.4187148 ) 9 Ga tau( 9) = ( -0.8246831 0.5979872 0.4759616 ) 10 As tau( 10) = ( -0.7618790 0.6596614 0.5339870 ) 11 In tau( 11) = ( -0.8246676 0.7225298 0.6011382 ) 12 As tau( 12) = ( -0.7625728 0.7847937 0.6680109 ) 13 Ga tau( 13) = ( -0.8244349 0.8464000 0.7265753 ) 14 As tau( 14) = ( -0.7625383 0.9090315 0.7841351 ) 15 In tau( 15) = ( -0.8249105 0.9712648 0.8507350 ) 16 As tau( 16) = ( -0.8873289 0.9093446 0.9176322 ) 17 In tau( 17) = ( -0.9491636 0.8467404 0.8509576 ) 18 As tau( 18) = ( -0.8868894 0.7846271 0.7843030 ) 19 In tau( 19) = ( -0.8248628 0.7225453 0.8514050 ) 20 As tau( 20) = ( -0.7626616 0.7847347 0.9181788 ) 21 Ga tau( 21) = ( -0.8253961 0.8467646 0.9754631 ) 22 As tau( 22) = ( -0.2656123 0.1631081 0.2841184 ) 23 Ga tau( 23) = ( -0.2034280 0.2253128 0.2258711 ) 24 As tau( 24) = ( -0.2648379 0.2882175 0.1678886 ) 25 Ga tau( 25) = ( -0.3274698 0.3498386 0.2258962 ) 26 As tau( 26) = ( -0.3898594 0.4117577 0.1681420 ) 27 Ga tau( 27) = ( -0.4518643 0.4741615 0.2259952 ) 28 As tau( 28) = ( -0.5140142 0.5361078 0.1679096 ) 29 Ga tau( 29) = ( -0.5762991 0.5978621 0.2260869 ) 30 As tau( 30) = ( -0.5141970 0.6601018 0.2842424 ) 31 In tau( 31) = ( -0.5763728 0.7226549 0.3508933 ) 32 As tau( 32) = ( -0.5143447 0.7848885 0.4178298 ) 33 Ga tau( 33) = ( -0.5763061 0.8471308 0.4759183 ) 34 As tau( 34) = ( -0.5141765 0.9091655 0.5338084 ) 35 In tau( 35) = ( -0.5760783 0.9713345 0.6008264 ) 36 As tau( 36) = ( -0.6380481 0.9092815 0.6680145 ) 37 In tau( 37) = ( -0.7002277 0.8470503 0.6012917 ) 38 As tau( 38) = ( -0.6383223 0.7849138 0.5339532 ) 39 In tau( 39) = ( -0.5761821 0.7233772 0.6012802 ) 40 As tau( 40) = ( -0.6385761 0.6613138 0.6680625 ) 41 Ga tau( 41) = ( -0.7007974 0.7230731 0.7264380 ) 42 As tau( 42) = ( -0.6380468 0.7848336 0.7840252 ) 43 In tau( 43) = ( -0.7007114 0.8465229 0.8508806 ) 44 As tau( 44) = ( -0.2654363 0.2873004 0.4181945 ) 45 Ga tau( 45) = ( -0.3273835 0.3497624 0.4764782 ) 46 As tau( 46) = ( -0.3903409 0.2879819 0.5342684 ) 47 In tau( 47) = ( -0.4524935 0.3496356 0.6026160 ) 48 As tau( 48) = ( -0.3890496 0.4111883 0.6682103 ) 49 Ga tau( 49) = ( -0.4525487 0.4720483 0.7251101 ) 50 As tau( 50) = ( -0.5176402 0.5325308 0.6634892 ) 51 Ga tau( 51) = ( -0.5778478 0.5978865 0.7251042 ) 52 As tau( 52) = ( -0.5139847 0.6596349 0.7830550 ) 53 In tau( 53) = ( -0.5759028 0.7228039 0.8509805 ) 54 As tau( 54) = ( -0.6380089 0.6605134 0.9179121 ) 55 In tau( 55) = ( -0.7005896 0.5986680 0.8511340 ) 56 As tau( 56) = ( -0.7626478 0.6607165 0.7842610 ) 57 Ga tau( 57) = ( -0.8250697 0.5987153 0.7266489 ) 58 As tau( 58) = ( -0.8869090 0.6604004 0.6680220 ) 59 In tau( 59) = ( -0.9491292 0.5982707 0.6010119 ) 60 As tau( 60) = ( -0.8871711 0.5361132 0.5337709 ) 61 In tau( 61) = ( -0.8254703 0.4740433 0.6010992 ) 62 As tau( 62) = ( -0.7634489 0.5362519 0.6681591 ) 63 In tau( 63) = ( -0.6999843 0.5977494 0.6023554 ) 64 As tau( 64) = ( -0.6347573 0.5324262 0.5383531 ) 65 Si tau( 65) = ( -0.5761654 0.4738169 0.6009154 ) 66 As tau( 66) = ( -0.5174169 0.4151102 0.5386111 ) 67 Ga tau( 67) = ( -0.4521056 0.4752869 0.4772143 ) 68 As tau( 68) = ( -0.3888761 0.5361356 0.5343526 ) 69 Ga tau( 69) = ( -0.3271807 0.5983999 0.4758359 ) 70 As tau( 70) = ( -0.3897930 0.6603298 0.4183292 ) 71 Ga tau( 71) = ( -0.4518566 0.7230304 0.4756401 ) 72 As tau( 72) = ( -0.3900447 0.7850234 0.5340159 ) 73 In tau( 73) = ( -0.4522145 0.8472261 0.6009464 ) 74 As tau( 74) = ( -0.5139747 0.7851389 0.6683053 ) 75 Ga tau( 75) = ( -0.5762048 0.8472994 0.7261610 ) 76 As tau( 76) = ( -0.3895563 0.2875226 0.2841171 ) 77 In tau( 77) = ( -0.4517079 0.3497567 0.3511307 ) 78 As tau( 78) = ( -0.5137907 0.4117984 0.2842014 ) 79 In tau( 79) = ( -0.5761303 0.4737473 0.3509587 ) 80 As tau( 80) = ( -0.6383857 0.5358509 0.2842152 ) 81 In tau( 81) = ( -0.7004695 0.5981781 0.3509033 ) 82 As tau( 82) = ( -0.6381754 0.6593778 0.4188971 ) 83 Ga tau( 83) = ( -0.7002499 0.7224808 0.4761114 ) 84 In tau( 84) = ( -0.2032625 0.3495546 0.3510884 ) 85 As tau( 85) = ( -0.1414770 0.4118040 0.4182089 ) 86 Ga tau( 86) = ( -0.2033369 0.4741466 0.4763577 ) 87 As tau( 87) = ( -0.2652255 0.5360352 0.4179554 ) 88 In tau( 88) = ( -0.3274946 0.4738393 0.3511553 ) 89 As tau( 89) = ( -0.3897114 0.5360083 0.2842476 ) 90 In tau( 90) = ( -0.4517655 0.5983001 0.3512594 ) 91 As tau( 91) = ( -0.5139287 0.5357953 0.4181962 ) 92 Ga tau( 92) = ( -0.5744460 0.5976749 0.4770905 ) 93 As tau( 93) = ( -0.5139963 0.6612871 0.5342169 ) 94 In tau( 94) = ( -0.4522509 0.5979265 0.5998042 ) 95 As tau( 95) = ( -0.3902945 0.6598797 0.6678826 ) 96 Ga tau( 96) = ( -0.4518065 0.7227933 0.7258196 ) 97 As tau( 97) = ( -0.1412190 0.2883067 0.2830465 ) 98 As tau( 98) = ( -0.2644650 0.4118337 0.2831977 ) 99 As tau( 99) = ( -0.3903484 0.4117438 0.4190979 ) 100 As tau( 100) = ( -0.2651968 0.4117672 0.5343388 ) 101 In tau( 101) = ( -0.3270283 0.4737406 0.6015298 ) 102 As tau( 102) = ( -0.2651976 0.5358802 0.6684632 ) 103 Ga tau( 103) = ( -0.3276537 0.5980497 0.7258641 ) 104 As tau( 104) = ( -0.3908147 0.5359205 0.7829496 ) 105 In tau( 105) = ( -0.4520904 0.5980325 0.8509386 ) 106 As tau( 106) = ( -0.5141838 0.5362180 0.9181204 ) 107 Ga tau( 107) = ( -0.5764113 0.5981674 0.9761129 ) 108 As tau( 108) = ( -0.1413172 0.1628152 0.1683588 ) 109 In tau( 109) = ( -0.2032865 0.5979999 0.6011931 ) 110 As tau( 110) = ( -0.2653437 0.6603219 0.5342213 ) 111 In tau( 111) = ( -0.3276823 0.7227911 0.6007759 ) 112 As tau( 112) = ( -0.1410610 0.5360747 0.5341322 ) 113 Ga tau( 113) = ( -0.7003043 0.9708769 0.7261122 ) 114 As tau( 114) = ( -0.5139456 0.2862211 0.6682044 ) 115 Ga tau( 115) = ( -0.5747145 0.3499377 0.7249576 ) 116 As tau( 116) = ( -0.5144524 0.4117235 0.7843327 ) 117 In tau( 117) = ( -0.5764724 0.4739886 0.8515742 ) 118 As tau( 118) = ( -0.6383627 0.5361318 0.7842736 ) 119 Ga tau( 119) = ( -0.7000475 0.4755721 0.7252574 ) 120 As tau( 120) = ( -0.6348354 0.4153361 0.6635242 ) 121 In tau( 121) = ( -0.7000972 0.3500871 0.5996181 ) 122 As tau( 122) = ( -0.7635475 0.4116336 0.5339660 ) 123 In tau( 123) = ( -0.5764148 0.2243578 0.6011886 ) 124 As tau( 124) = ( -0.6384529 0.2865251 0.5341079 ) 125 As tau( 125) = ( -0.5140814 0.1628837 0.5339539 ) 126 Ga tau( 126) = ( -0.9487396 0.7220546 0.7266260 ) 127 Ga tau( 127) = ( -0.7007836 0.7220760 0.9756750 ) 128 Ga tau( 128) = ( -0.9493944 0.9711842 0.9758651 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 In tau( 1) = ( 0.4542118 0.2482217 0.2046297 ) 2 As tau( 2) = ( 0.6461914 0.1900738 0.1376060 ) 3 Ga tau( 3) = ( 0.7043461 0.2483691 0.2044770 ) 4 As tau( 4) = ( 0.6456796 0.1924322 0.3874289 ) 5 Ga tau( 5) = ( 0.7060125 0.2481827 0.4553675 ) 6 As tau( 6) = ( 0.6459803 0.1899516 0.6374588 ) 7 Ga tau( 7) = ( 0.7060090 0.2479301 0.7014888 ) 8 As tau( 8) = ( 0.6458237 0.1917180 0.8856598 ) 9 Ga tau( 9) = ( 0.7039294 0.2481212 0.9542272 ) 10 As tau( 10) = ( 0.6368208 0.4312960 0.8950581 ) 11 In tau( 11) = ( 0.7039008 0.4985365 0.9542245 ) 12 As tau( 12) = ( 0.6457610 0.6904396 0.8875129 ) 13 Ga tau( 13) = ( 0.7045904 0.7487547 0.9530672 ) 14 As tau( 14) = ( 0.6369661 0.9315140 0.8962385 ) 15 In tau( 15) = ( 0.7037146 0.9979831 0.9548991 ) 16 As tau( 16) = ( 0.8956220 0.9398880 0.8884939 ) 17 In tau( 17) = ( 0.9540405 0.7481025 0.9544038 ) 18 As tau( 18) = ( 0.8872154 0.6816006 0.8960169 ) 19 In tau( 19) = ( 0.9543818 0.7486561 0.7041360 ) 20 As tau( 20) = ( 0.8961110 0.9404924 0.6373415 ) 21 Ga tau( 21) = ( 0.9541113 0.9970760 0.7054788 ) 22 As tau( 22) = ( 0.3872070 0.1811059 0.1468489 ) 23 Ga tau( 23) = ( 0.2038999 0.2479027 0.2051246 ) 24 As tau( 24) = ( 0.1444069 0.1914152 0.3880918 ) 25 Ga tau( 25) = ( 0.2034384 0.2484144 0.4549917 ) 26 As tau( 26) = ( 0.1461495 0.1901795 0.6377248 ) 27 Ga tau( 27) = ( 0.2036093 0.2484415 0.7049357 ) 28 As tau( 28) = ( 0.1457207 0.1901435 0.8877866 ) 29 Ga tau( 29) = ( 0.2044392 0.2477951 0.9543018 ) 30 As tau( 30) = ( 0.1375980 0.4309629 0.8962769 ) 31 In tau( 31) = ( 0.2038785 0.4980020 0.9550106 ) 32 As tau( 32) = ( 0.1459000 0.6898715 0.8882717 ) 33 Ga tau( 33) = ( 0.2037140 0.7482499 0.9550412 ) 34 As tau( 34) = ( 0.1367856 0.9309740 0.8970480 ) 35 In tau( 35) = ( 0.2035440 0.9982695 0.9547530 ) 36 As tau( 36) = ( 0.3954250 0.9407828 0.8874722 ) 37 In tau( 37) = ( 0.4537671 0.7489773 0.9541520 ) 38 As tau( 38) = ( 0.3866520 0.6813974 0.8967966 ) 39 In tau( 39) = ( 0.4533811 0.7493403 0.7051247 ) 40 As tau( 40) = ( 0.6452931 0.6910108 0.6386659 ) 41 Ga tau( 41) = ( 0.7041408 0.7489297 0.7049239 ) 42 As tau( 42) = ( 0.6365610 0.9316992 0.6463337 ) 43 In tau( 43) = ( 0.7044059 0.9975830 0.7044859 ) 44 As tau( 44) = ( 0.3962698 0.4402311 0.1374321 ) 45 Ga tau( 45) = ( 0.4540438 0.4990401 0.2042129 ) 46 As tau( 46) = ( 0.6372444 0.4314353 0.1475980 ) 47 In tau( 47) = ( 0.7061027 0.4992906 0.2037074 ) 48 As tau( 48) = ( 0.6460430 0.6905565 0.1362031 ) 49 Ga tau( 49) = ( 0.7056037 0.7448106 0.2043175 ) 50 As tau( 50) = ( 0.6486080 0.6785480 0.3921899 ) 51 Ga tau( 51) = ( 0.7050557 0.7453467 0.4567992 ) 52 As tau( 52) = ( 0.6367334 0.9295862 0.3967146 ) 53 In tau( 53) = ( 0.7034104 0.9987784 0.4545339 ) 54 As tau( 54) = ( 0.8954104 0.9406594 0.3874080 ) 55 In tau( 55) = ( 0.9537126 0.7487832 0.4549341 ) 56 As tau( 56) = ( 0.8868406 0.6818914 0.6465842 ) 57 Ga tau( 57) = ( 0.9543069 0.4991854 0.7046269 ) 58 As tau( 58) = ( 0.8958272 0.4403956 0.8874444 ) 59 In tau( 59) = ( 0.9538207 0.2483639 0.9545545 ) 60 As tau( 60) = ( 0.8867711 0.1809136 0.8970274 ) 61 In tau( 61) = ( 0.9544795 0.2478798 0.7052597 ) 62 As tau( 62) = ( 0.8966564 0.4398407 0.6383791 ) 63 In tau( 63) = ( 0.7052158 0.4996562 0.7022140 ) 64 As tau( 64) = ( 0.6413016 0.4355486 0.6349790 ) 65 Si tau( 65) = ( 0.7038898 0.4981019 0.4545824 ) 66 As tau( 66) = ( 0.6415352 0.4358313 0.3988138 ) 67 Ga tau( 67) = ( 0.4539734 0.5005830 0.4550569 ) 68 As tau( 68) = ( 0.3863798 0.6824685 0.3955175 ) 69 Ga tau( 69) = ( 0.2032349 0.7485642 0.4546140 ) 70 As tau( 70) = ( 0.1464066 0.6903638 0.6373342 ) 71 Ga tau( 71) = ( 0.2030848 0.7483228 0.7054448 ) 72 As tau( 72) = ( 0.1370036 0.9311712 0.6472433 ) 73 In tau( 73) = ( 0.2039100 0.9981436 0.7053393 ) 74 As tau( 74) = ( 0.3957854 0.9410041 0.6376424 ) 75 Ga tau( 75) = ( 0.4537188 0.9987976 0.7048327 ) 76 As tau( 76) = ( 0.3867325 0.1815777 0.3965323 ) 77 In tau( 77) = ( 0.4536723 0.2486830 0.4545583 ) 78 As tau( 78) = ( 0.3867753 0.1817035 0.6462827 ) 79 In tau( 79) = ( 0.4539344 0.2480770 0.7044672 ) 80 As tau( 80) = ( 0.3873346 0.1811720 0.8962415 ) 81 In tau( 81) = ( 0.4537868 0.2481137 0.9546186 ) 82 As tau( 82) = ( 0.3976378 0.4402686 0.8855154 ) 83 Ga tau( 83) = ( 0.4538257 0.4985245 0.9541381 ) 84 In tau( 84) = ( 0.2040636 0.4982072 0.2046280 ) 85 As tau( 85) = ( 0.1464971 0.6900326 0.1379648 ) 86 Ga tau( 86) = ( 0.2041685 0.7486745 0.2046728 ) 87 As tau( 87) = ( 0.1457584 0.6902644 0.3875196 ) 88 In tau( 88) = ( 0.2040775 0.4983270 0.4544024 ) 89 As tau( 89) = ( 0.1372092 0.4313622 0.6463676 ) 90 In tau( 90) = ( 0.2039908 0.4986220 0.7043556 ) 91 As tau( 91) = ( 0.3962690 0.4402352 0.6370664 ) 92 Ga tau( 92) = ( 0.4538017 0.5005071 0.7012133 ) 93 As tau( 93) = ( 0.3862125 0.6823641 0.6472588 ) 94 In tau( 94) = ( 0.4534325 0.7463364 0.4558899 ) 95 As tau( 95) = ( 0.3969500 0.9389938 0.3877992 ) 96 Ga tau( 96) = ( 0.4534858 0.9983478 0.4549431 ) 97 As tau( 97) = ( 0.1352128 0.4309560 0.1487305 ) 98 As tau( 98) = ( 0.1350815 0.4313897 0.3966674 ) 99 As tau( 99) = ( 0.3976446 0.4406634 0.3872130 ) 100 As tau( 100) = ( 0.3870587 0.6817619 0.1461616 ) 101 In tau( 101) = ( 0.4541161 0.7491044 0.2034263 ) 102 As tau( 102) = ( 0.3964274 0.9406779 0.1367945 ) 103 Ga tau( 103) = ( 0.4541242 0.9977983 0.2046758 ) 104 As tau( 104) = ( 0.6371753 0.9289336 0.1486198 ) 105 In tau( 105) = ( 0.7043327 0.9977724 0.2046670 ) 106 As tau( 106) = ( 0.8960917 0.9403948 0.1377567 ) 107 Ga tau( 107) = ( 0.9543714 0.9981156 0.2045951 ) 108 As tau( 108) = ( 0.1467687 0.1899939 0.1373720 ) 109 In tau( 109) = ( 0.2044565 0.9980907 0.2042833 ) 110 As tau( 110) = ( 0.1372095 0.9313761 0.3963062 ) 111 In tau( 111) = ( 0.2036417 0.9980710 0.4552156 ) 112 As tau( 112) = ( 0.1370848 0.9313225 0.1465409 ) 113 Ga tau( 113) = ( 0.4541947 0.9982241 0.9538785 ) 114 As tau( 114) = ( 0.8972319 0.4393556 0.1361374 ) 115 Ga tau( 115) = ( 0.9510295 0.4990799 0.2045255 ) 116 As tau( 116) = ( 0.8877141 0.6811613 0.1466743 ) 117 In tau( 117) = ( 0.9547182 0.7486581 0.2043714 ) 118 As tau( 118) = ( 0.8871542 0.6816028 0.3963755 ) 119 Ga tau( 119) = ( 0.9510262 0.4996828 0.4565307 ) 120 As tau( 120) = ( 0.8842821 0.4429439 0.3921554 ) 121 In tau( 121) = ( 0.9515739 0.2478229 0.4560830 ) 122 As tau( 122) = ( 0.8878269 0.1802481 0.6474068 ) 123 In tau( 123) = ( 0.9552023 0.2473359 0.2037713 ) 124 As tau( 124) = ( 0.8879828 0.1803759 0.3957283 ) 125 As tau( 125) = ( 0.8870948 0.1809559 0.1465477 ) 126 Ga tau( 126) = ( 0.9546164 0.4988301 0.9529755 ) 127 Ga tau( 127) = ( 0.9543997 0.9972115 0.4546372 ) 128 Ga tau( 128) = ( 0.9540898 0.9979017 0.9548187 ) number of k points= 14 gaussian smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741 k( 2) = ( -0.3351098 0.3351098 -0.3333779), wk = 0.1481481 k( 3) = ( 0.0000000 0.6702197 0.0000000), wk = 0.1481481 k( 4) = ( 0.6702197 0.0000000 0.6667559), wk = 0.1481481 k( 5) = ( 0.0000000 0.0000000 0.6667559), wk = 0.1481481 k( 6) = ( 0.3351098 -0.3351098 1.0001338), wk = 0.1481481 k( 7) = ( 0.3351098 -0.3351098 -0.3333779), wk = 0.1481481 k( 8) = ( 0.3351098 0.3351098 0.3333779), wk = 0.1481481 k( 9) = ( -0.3351098 -0.3351098 0.3333779), wk = 0.1481481 k( 10) = ( 0.6702197 0.0000000 0.0000000), wk = 0.1481481 k( 11) = ( -0.6702197 0.0000000 0.6667559), wk = 0.1481481 k( 12) = ( 0.0000000 0.6702197 -0.6667559), wk = 0.1481481 k( 13) = ( 0.0000000 -0.6702197 -0.6667559), wk = 0.1481481 k( 14) = ( -0.3351098 -0.3351098 -1.0001338), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.1481481 k( 3) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1481481 k( 4) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.1481481 k( 5) = ( 0.3333333 0.3333333 0.0000000), wk = 0.1481481 k( 6) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.1481481 k( 7) = ( -0.3333333 -0.3333333 -0.3333333), wk = 0.1481481 k( 8) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1481481 k( 9) = ( 0.3333333 0.0000000 0.0000000), wk = 0.1481481 k( 10) = ( -0.3333333 0.0000000 -0.3333333), wk = 0.1481481 k( 11) = ( 0.6666667 0.3333333 0.3333333), wk = 0.1481481 k( 12) = ( -0.3333333 0.0000000 0.3333333), wk = 0.1481481 k( 13) = ( -0.3333333 -0.6666667 -0.3333333), wk = 0.1481481 k( 14) = ( -0.3333333 -0.6666667 0.0000000), wk = 0.1481481 Dense grid: 965641 G-vectors FFT dimensions: ( 144, 144, 144) bravais-lattice index = 0 lattice parameter (alat) = 43.4000 a.u. unit-cell volume = 20217.8142 (a.u.)^3 number of atoms/cell = 128 number of atomic types = 4 number of electrons = 512.00 number of Kohn-Sham states= 307 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = SLA-PZ-NOGX-NOGC ( 1 1 0 0 0) nstep = 600 celldm(1)= 43.400000 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) = ( -0.497349 0.000000 0.499933 ) a(2) = ( 0.000000 0.497349 0.499933 ) a(3) = ( -0.497349 0.497349 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.005330 -1.005330 1.000134 ) b(2) = ( 1.005330 1.005330 1.000134 ) b(3) = ( -1.005330 1.005330 -1.000134 ) PseudoPot. # 1 for As read from file: /fs/home/jw598/III-V/QE/pseudopotentials/NORMCONS/As.pz-hgh.UPF MD5 check sum: 19ccbb18ac7fdc8ac5652dbe56319a83 Pseudo is Norm-conserving, Zval = 5.0 Generated in analytical, separable form Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 PseudoPot. # 2 for Ga read from file: /fs/home/jw598/III-V/QE/pseudopotentials/NORMCONS/Ga.pz-hgh.UPF MD5 check sum: 6cc93efd947931da6112c38a3d7d5050 Pseudo is Norm-conserving, Zval = 3.0 Generated in analytical, separable form Using radial grid of 1205 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 PseudoPot. # 3 for In read from file: /fs/home/jw598/III-V/QE/pseudopotentials/NORMCONS/In.pz-hgh.UPF MD5 check sum: 6349c435d2f379c50dfc306885eec88d Pseudo is Norm-conserving, Zval = 3.0 Generated in analytical, separable form Using radial grid of 1241 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 2 PseudoPot. # 4 for Si read from file: /fs/home/jw598/III-V/QE/pseudopotentials/NORMCONS/Si.pz-hgh.UPF MD5 check sum: 25fb7e4b2a424837d2736a86fcdce72e Pseudo is Norm-conserving, Zval = 4.0 Generated in analytical, separable form Using radial grid of 1141 points, 3 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 atomic species valence mass pseudopotential As 5.00 74.92159 As( 1.00) Ga 3.00 69.72300 Ga( 1.00) In 3.00 114.81800 In( 1.00) Si 4.00 28.08510 Si( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) point group C_1 (1) there are 1 classes the character table: E A 1.00 the symmetry operations in each class: E 1 Cartesian axes site n. atom positions (alat units) 1 In tau( 1) = ( -0.3276744 0.2252253 0.3511698 ) 2 As tau( 2) = ( -0.3898211 0.1629713 0.4180766 ) 3 Ga tau( 3) = ( -0.4520026 0.2252227 0.4762939 ) 4 As tau( 4) = ( -0.5138159 0.2883935 0.4189998 ) 5 Ga tau( 5) = ( -0.5776116 0.3499103 0.4770337 ) 6 As tau( 6) = ( -0.6383176 0.4115120 0.4179100 ) 7 Ga tau( 7) = ( -0.7000181 0.4721929 0.4769057 ) 8 As tau( 8) = ( -0.7616824 0.5358332 0.4187148 ) 9 Ga tau( 9) = ( -0.8246831 0.5979872 0.4759616 ) 10 As tau( 10) = ( -0.7618790 0.6596614 0.5339870 ) 11 In tau( 11) = ( -0.8246676 0.7225298 0.6011382 ) 12 As tau( 12) = ( -0.7625728 0.7847937 0.6680109 ) 13 Ga tau( 13) = ( -0.8244349 0.8464000 0.7265753 ) 14 As tau( 14) = ( -0.7625383 0.9090315 0.7841351 ) 15 In tau( 15) = ( -0.8249105 0.9712648 0.8507350 ) 16 As tau( 16) = ( -0.8873289 0.9093446 0.9176322 ) 17 In tau( 17) = ( -0.9491636 0.8467404 0.8509576 ) 18 As tau( 18) = ( -0.8868894 0.7846271 0.7843030 ) 19 In tau( 19) = ( -0.8248628 0.7225453 0.8514050 ) 20 As tau( 20) = ( -0.7626616 0.7847347 0.9181788 ) 21 Ga tau( 21) = ( -0.8253961 0.8467646 0.9754631 ) 22 As tau( 22) = ( -0.2656123 0.1631081 0.2841184 ) 23 Ga tau( 23) = ( -0.2034280 0.2253128 0.2258711 ) 24 As tau( 24) = ( -0.2648379 0.2882175 0.1678886 ) 25 Ga tau( 25) = ( -0.3274698 0.3498386 0.2258962 ) 26 As tau( 26) = ( -0.3898594 0.4117577 0.1681420 ) 27 Ga tau( 27) = ( -0.4518643 0.4741615 0.2259952 ) 28 As tau( 28) = ( -0.5140142 0.5361078 0.1679096 ) 29 Ga tau( 29) = ( -0.5762991 0.5978621 0.2260869 ) 30 As tau( 30) = ( -0.5141970 0.6601018 0.2842424 ) 31 In tau( 31) = ( -0.5763728 0.7226549 0.3508933 ) 32 As tau( 32) = ( -0.5143447 0.7848885 0.4178298 ) 33 Ga tau( 33) = ( -0.5763061 0.8471308 0.4759183 ) 34 As tau( 34) = ( -0.5141765 0.9091655 0.5338084 ) 35 In tau( 35) = ( -0.5760783 0.9713345 0.6008264 ) 36 As tau( 36) = ( -0.6380481 0.9092815 0.6680145 ) 37 In tau( 37) = ( -0.7002277 0.8470503 0.6012917 ) 38 As tau( 38) = ( -0.6383223 0.7849138 0.5339532 ) 39 In tau( 39) = ( -0.5761821 0.7233772 0.6012802 ) 40 As tau( 40) = ( -0.6385761 0.6613138 0.6680625 ) 41 Ga tau( 41) = ( -0.7007974 0.7230731 0.7264380 ) 42 As tau( 42) = ( -0.6380468 0.7848336 0.7840252 ) 43 In tau( 43) = ( -0.7007114 0.8465229 0.8508806 ) 44 As tau( 44) = ( -0.2654363 0.2873004 0.4181945 ) 45 Ga tau( 45) = ( -0.3273835 0.3497624 0.4764782 ) 46 As tau( 46) = ( -0.3903409 0.2879819 0.5342684 ) 47 In tau( 47) = ( -0.4524935 0.3496356 0.6026160 ) 48 As tau( 48) = ( -0.3890496 0.4111883 0.6682103 ) 49 Ga tau( 49) = ( -0.4525487 0.4720483 0.7251101 ) 50 As tau( 50) = ( -0.5176402 0.5325308 0.6634892 ) 51 Ga tau( 51) = ( -0.5778478 0.5978865 0.7251042 ) 52 As tau( 52) = ( -0.5139847 0.6596349 0.7830550 ) 53 In tau( 53) = ( -0.5759028 0.7228039 0.8509805 ) 54 As tau( 54) = ( -0.6380089 0.6605134 0.9179121 ) 55 In tau( 55) = ( -0.7005896 0.5986680 0.8511340 ) 56 As tau( 56) = ( -0.7626478 0.6607165 0.7842610 ) 57 Ga tau( 57) = ( -0.8250697 0.5987153 0.7266489 ) 58 As tau( 58) = ( -0.8869090 0.6604004 0.6680220 ) 59 In tau( 59) = ( -0.9491292 0.5982707 0.6010119 ) 60 As tau( 60) = ( -0.8871711 0.5361132 0.5337709 ) 61 In tau( 61) = ( -0.8254703 0.4740433 0.6010992 ) 62 As tau( 62) = ( -0.7634489 0.5362519 0.6681591 ) 63 In tau( 63) = ( -0.6999843 0.5977494 0.6023554 ) 64 As tau( 64) = ( -0.6347573 0.5324262 0.5383531 ) 65 Si tau( 65) = ( -0.5761654 0.4738169 0.6009154 ) 66 As tau( 66) = ( -0.5174169 0.4151102 0.5386111 ) 67 Ga tau( 67) = ( -0.4521056 0.4752869 0.4772143 ) 68 As tau( 68) = ( -0.3888761 0.5361356 0.5343526 ) 69 Ga tau( 69) = ( -0.3271807 0.5983999 0.4758359 ) 70 As tau( 70) = ( -0.3897930 0.6603298 0.4183292 ) 71 Ga tau( 71) = ( -0.4518566 0.7230304 0.4756401 ) 72 As tau( 72) = ( -0.3900447 0.7850234 0.5340159 ) 73 In tau( 73) = ( -0.4522145 0.8472261 0.6009464 ) 74 As tau( 74) = ( -0.5139747 0.7851389 0.6683053 ) 75 Ga tau( 75) = ( -0.5762048 0.8472994 0.7261610 ) 76 As tau( 76) = ( -0.3895563 0.2875226 0.2841171 ) 77 In tau( 77) = ( -0.4517079 0.3497567 0.3511307 ) 78 As tau( 78) = ( -0.5137907 0.4117984 0.2842014 ) 79 In tau( 79) = ( -0.5761303 0.4737473 0.3509587 ) 80 As tau( 80) = ( -0.6383857 0.5358509 0.2842152 ) 81 In tau( 81) = ( -0.7004695 0.5981781 0.3509033 ) 82 As tau( 82) = ( -0.6381754 0.6593778 0.4188971 ) 83 Ga tau( 83) = ( -0.7002499 0.7224808 0.4761114 ) 84 In tau( 84) = ( -0.2032625 0.3495546 0.3510884 ) 85 As tau( 85) = ( -0.1414770 0.4118040 0.4182089 ) 86 Ga tau( 86) = ( -0.2033369 0.4741466 0.4763577 ) 87 As tau( 87) = ( -0.2652255 0.5360352 0.4179554 ) 88 In tau( 88) = ( -0.3274946 0.4738393 0.3511553 ) 89 As tau( 89) = ( -0.3897114 0.5360083 0.2842476 ) 90 In tau( 90) = ( -0.4517655 0.5983001 0.3512594 ) 91 As tau( 91) = ( -0.5139287 0.5357953 0.4181962 ) 92 Ga tau( 92) = ( -0.5744460 0.5976749 0.4770905 ) 93 As tau( 93) = ( -0.5139963 0.6612871 0.5342169 ) 94 In tau( 94) = ( -0.4522509 0.5979265 0.5998042 ) 95 As tau( 95) = ( -0.3902945 0.6598797 0.6678826 ) 96 Ga tau( 96) = ( -0.4518065 0.7227933 0.7258196 ) 97 As tau( 97) = ( -0.1412190 0.2883067 0.2830465 ) 98 As tau( 98) = ( -0.2644650 0.4118337 0.2831977 ) 99 As tau( 99) = ( -0.3903484 0.4117438 0.4190979 ) 100 As tau( 100) = ( -0.2651968 0.4117672 0.5343388 ) 101 In tau( 101) = ( -0.3270283 0.4737406 0.6015298 ) 102 As tau( 102) = ( -0.2651976 0.5358802 0.6684632 ) 103 Ga tau( 103) = ( -0.3276537 0.5980497 0.7258641 ) 104 As tau( 104) = ( -0.3908147 0.5359205 0.7829496 ) 105 In tau( 105) = ( -0.4520904 0.5980325 0.8509386 ) 106 As tau( 106) = ( -0.5141838 0.5362180 0.9181204 ) 107 Ga tau( 107) = ( -0.5764113 0.5981674 0.9761129 ) 108 As tau( 108) = ( -0.1413172 0.1628152 0.1683588 ) 109 In tau( 109) = ( -0.2032865 0.5979999 0.6011931 ) 110 As tau( 110) = ( -0.2653437 0.6603219 0.5342213 ) 111 In tau( 111) = ( -0.3276823 0.7227911 0.6007759 ) 112 As tau( 112) = ( -0.1410610 0.5360747 0.5341322 ) 113 Ga tau( 113) = ( -0.7003043 0.9708769 0.7261122 ) 114 As tau( 114) = ( -0.5139456 0.2862211 0.6682044 ) 115 Ga tau( 115) = ( -0.5747145 0.3499377 0.7249576 ) 116 As tau( 116) = ( -0.5144524 0.4117235 0.7843327 ) 117 In tau( 117) = ( -0.5764724 0.4739886 0.8515742 ) 118 As tau( 118) = ( -0.6383627 0.5361318 0.7842736 ) 119 Ga tau( 119) = ( -0.7000475 0.4755721 0.7252574 ) 120 As tau( 120) = ( -0.6348354 0.4153361 0.6635242 ) 121 In tau( 121) = ( -0.7000972 0.3500871 0.5996181 ) 122 As tau( 122) = ( -0.7635475 0.4116336 0.5339660 ) 123 In tau( 123) = ( -0.5764148 0.2243578 0.6011886 ) 124 As tau( 124) = ( -0.6384529 0.2865251 0.5341079 ) 125 As tau( 125) = ( -0.5140814 0.1628837 0.5339539 ) 126 Ga tau( 126) = ( -0.9487396 0.7220546 0.7266260 ) 127 Ga tau( 127) = ( -0.7007836 0.7220760 0.9756750 ) 128 Ga tau( 128) = ( -0.9493944 0.9711842 0.9758651 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 In tau( 1) = ( 0.4542118 0.2482217 0.2046297 ) 2 As tau( 2) = ( 0.6461914 0.1900738 0.1376060 ) 3 Ga tau( 3) = ( 0.7043461 0.2483691 0.2044770 ) 4 As tau( 4) = ( 0.6456796 0.1924322 0.3874289 ) 5 Ga tau( 5) = ( 0.7060125 0.2481827 0.4553675 ) 6 As tau( 6) = ( 0.6459803 0.1899516 0.6374588 ) 7 Ga tau( 7) = ( 0.7060090 0.2479301 0.7014888 ) 8 As tau( 8) = ( 0.6458237 0.1917180 0.8856598 ) 9 Ga tau( 9) = ( 0.7039294 0.2481212 0.9542272 ) 10 As tau( 10) = ( 0.6368208 0.4312960 0.8950581 ) 11 In tau( 11) = ( 0.7039008 0.4985365 0.9542245 ) 12 As tau( 12) = ( 0.6457610 0.6904396 0.8875129 ) 13 Ga tau( 13) = ( 0.7045904 0.7487547 0.9530672 ) 14 As tau( 14) = ( 0.6369661 0.9315140 0.8962385 ) 15 In tau( 15) = ( 0.7037146 0.9979831 0.9548991 ) 16 As tau( 16) = ( 0.8956220 0.9398880 0.8884939 ) 17 In tau( 17) = ( 0.9540405 0.7481025 0.9544038 ) 18 As tau( 18) = ( 0.8872154 0.6816006 0.8960169 ) 19 In tau( 19) = ( 0.9543818 0.7486561 0.7041360 ) 20 As tau( 20) = ( 0.8961110 0.9404924 0.6373415 ) 21 Ga tau( 21) = ( 0.9541113 0.9970760 0.7054788 ) 22 As tau( 22) = ( 0.3872070 0.1811059 0.1468489 ) 23 Ga tau( 23) = ( 0.2038999 0.2479027 0.2051246 ) 24 As tau( 24) = ( 0.1444069 0.1914152 0.3880918 ) 25 Ga tau( 25) = ( 0.2034384 0.2484144 0.4549917 ) 26 As tau( 26) = ( 0.1461495 0.1901795 0.6377248 ) 27 Ga tau( 27) = ( 0.2036093 0.2484415 0.7049357 ) 28 As tau( 28) = ( 0.1457207 0.1901435 0.8877866 ) 29 Ga tau( 29) = ( 0.2044392 0.2477951 0.9543018 ) 30 As tau( 30) = ( 0.1375980 0.4309629 0.8962769 ) 31 In tau( 31) = ( 0.2038785 0.4980020 0.9550106 ) 32 As tau( 32) = ( 0.1459000 0.6898715 0.8882717 ) 33 Ga tau( 33) = ( 0.2037140 0.7482499 0.9550412 ) 34 As tau( 34) = ( 0.1367856 0.9309740 0.8970480 ) 35 In tau( 35) = ( 0.2035440 0.9982695 0.9547530 ) 36 As tau( 36) = ( 0.3954250 0.9407828 0.8874722 ) 37 In tau( 37) = ( 0.4537671 0.7489773 0.9541520 ) 38 As tau( 38) = ( 0.3866520 0.6813974 0.8967966 ) 39 In tau( 39) = ( 0.4533811 0.7493403 0.7051247 ) 40 As tau( 40) = ( 0.6452931 0.6910108 0.6386659 ) 41 Ga tau( 41) = ( 0.7041408 0.7489297 0.7049239 ) 42 As tau( 42) = ( 0.6365610 0.9316992 0.6463337 ) 43 In tau( 43) = ( 0.7044059 0.9975830 0.7044859 ) 44 As tau( 44) = ( 0.3962698 0.4402311 0.1374321 ) 45 Ga tau( 45) = ( 0.4540438 0.4990401 0.2042129 ) 46 As tau( 46) = ( 0.6372444 0.4314353 0.1475980 ) 47 In tau( 47) = ( 0.7061027 0.4992906 0.2037074 ) 48 As tau( 48) = ( 0.6460430 0.6905565 0.1362031 ) 49 Ga tau( 49) = ( 0.7056037 0.7448106 0.2043175 ) 50 As tau( 50) = ( 0.6486080 0.6785480 0.3921899 ) 51 Ga tau( 51) = ( 0.7050557 0.7453467 0.4567992 ) 52 As tau( 52) = ( 0.6367334 0.9295862 0.3967146 ) 53 In tau( 53) = ( 0.7034104 0.9987784 0.4545339 ) 54 As tau( 54) = ( 0.8954104 0.9406594 0.3874080 ) 55 In tau( 55) = ( 0.9537126 0.7487832 0.4549341 ) 56 As tau( 56) = ( 0.8868406 0.6818914 0.6465842 ) 57 Ga tau( 57) = ( 0.9543069 0.4991854 0.7046269 ) 58 As tau( 58) = ( 0.8958272 0.4403956 0.8874444 ) 59 In tau( 59) = ( 0.9538207 0.2483639 0.9545545 ) 60 As tau( 60) = ( 0.8867711 0.1809136 0.8970274 ) 61 In tau( 61) = ( 0.9544795 0.2478798 0.7052597 ) 62 As tau( 62) = ( 0.8966564 0.4398407 0.6383791 ) 63 In tau( 63) = ( 0.7052158 0.4996562 0.7022140 ) 64 As tau( 64) = ( 0.6413016 0.4355486 0.6349790 ) 65 Si tau( 65) = ( 0.7038898 0.4981019 0.4545824 ) 66 As tau( 66) = ( 0.6415352 0.4358313 0.3988138 ) 67 Ga tau( 67) = ( 0.4539734 0.5005830 0.4550569 ) 68 As tau( 68) = ( 0.3863798 0.6824685 0.3955175 ) 69 Ga tau( 69) = ( 0.2032349 0.7485642 0.4546140 ) 70 As tau( 70) = ( 0.1464066 0.6903638 0.6373342 ) 71 Ga tau( 71) = ( 0.2030848 0.7483228 0.7054448 ) 72 As tau( 72) = ( 0.1370036 0.9311712 0.6472433 ) 73 In tau( 73) = ( 0.2039100 0.9981436 0.7053393 ) 74 As tau( 74) = ( 0.3957854 0.9410041 0.6376424 ) 75 Ga tau( 75) = ( 0.4537188 0.9987976 0.7048327 ) 76 As tau( 76) = ( 0.3867325 0.1815777 0.3965323 ) 77 In tau( 77) = ( 0.4536723 0.2486830 0.4545583 ) 78 As tau( 78) = ( 0.3867753 0.1817035 0.6462827 ) 79 In tau( 79) = ( 0.4539344 0.2480770 0.7044672 ) 80 As tau( 80) = ( 0.3873346 0.1811720 0.8962415 ) 81 In tau( 81) = ( 0.4537868 0.2481137 0.9546186 ) 82 As tau( 82) = ( 0.3976378 0.4402686 0.8855154 ) 83 Ga tau( 83) = ( 0.4538257 0.4985245 0.9541381 ) 84 In tau( 84) = ( 0.2040636 0.4982072 0.2046280 ) 85 As tau( 85) = ( 0.1464971 0.6900326 0.1379648 ) 86 Ga tau( 86) = ( 0.2041685 0.7486745 0.2046728 ) 87 As tau( 87) = ( 0.1457584 0.6902644 0.3875196 ) 88 In tau( 88) = ( 0.2040775 0.4983270 0.4544024 ) 89 As tau( 89) = ( 0.1372092 0.4313622 0.6463676 ) 90 In tau( 90) = ( 0.2039908 0.4986220 0.7043556 ) 91 As tau( 91) = ( 0.3962690 0.4402352 0.6370664 ) 92 Ga tau( 92) = ( 0.4538017 0.5005071 0.7012133 ) 93 As tau( 93) = ( 0.3862125 0.6823641 0.6472588 ) 94 In tau( 94) = ( 0.4534325 0.7463364 0.4558899 ) 95 As tau( 95) = ( 0.3969500 0.9389938 0.3877992 ) 96 Ga tau( 96) = ( 0.4534858 0.9983478 0.4549431 ) 97 As tau( 97) = ( 0.1352128 0.4309560 0.1487305 ) 98 As tau( 98) = ( 0.1350815 0.4313897 0.3966674 ) 99 As tau( 99) = ( 0.3976446 0.4406634 0.3872130 ) 100 As tau( 100) = ( 0.3870587 0.6817619 0.1461616 ) 101 In tau( 101) = ( 0.4541161 0.7491044 0.2034263 ) 102 As tau( 102) = ( 0.3964274 0.9406779 0.1367945 ) 103 Ga tau( 103) = ( 0.4541242 0.9977983 0.2046758 ) 104 As tau( 104) = ( 0.6371753 0.9289336 0.1486198 ) 105 In tau( 105) = ( 0.7043327 0.9977724 0.2046670 ) 106 As tau( 106) = ( 0.8960917 0.9403948 0.1377567 ) 107 Ga tau( 107) = ( 0.9543714 0.9981156 0.2045951 ) 108 As tau( 108) = ( 0.1467687 0.1899939 0.1373720 ) 109 In tau( 109) = ( 0.2044565 0.9980907 0.2042833 ) 110 As tau( 110) = ( 0.1372095 0.9313761 0.3963062 ) 111 In tau( 111) = ( 0.2036417 0.9980710 0.4552156 ) 112 As tau( 112) = ( 0.1370848 0.9313225 0.1465409 ) 113 Ga tau( 113) = ( 0.4541947 0.9982241 0.9538785 ) 114 As tau( 114) = ( 0.8972319 0.4393556 0.1361374 ) 115 Ga tau( 115) = ( 0.9510295 0.4990799 0.2045255 ) 116 As tau( 116) = ( 0.8877141 0.6811613 0.1466743 ) 117 In tau( 117) = ( 0.9547182 0.7486581 0.2043714 ) 118 As tau( 118) = ( 0.8871542 0.6816028 0.3963755 ) 119 Ga tau( 119) = ( 0.9510262 0.4996828 0.4565307 ) 120 As tau( 120) = ( 0.8842821 0.4429439 0.3921554 ) 121 In tau( 121) = ( 0.9515739 0.2478229 0.4560830 ) 122 As tau( 122) = ( 0.8878269 0.1802481 0.6474068 ) 123 In tau( 123) = ( 0.9552023 0.2473359 0.2037713 ) 124 As tau( 124) = ( 0.8879828 0.1803759 0.3957283 ) 125 As tau( 125) = ( 0.8870948 0.1809559 0.1465477 ) 126 Ga tau( 126) = ( 0.9546164 0.4988301 0.9529755 ) 127 Ga tau( 127) = ( 0.9543997 0.9972115 0.4546372 ) 128 Ga tau( 128) = ( 0.9540898 0.9979017 0.9548187 ) number of k points= 14 gaussian smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741 k( 2) = ( -0.3351098 0.3351098 -0.3333779), wk = 0.1481481 k( 3) = ( 0.0000000 0.6702197 0.0000000), wk = 0.1481481 k( 4) = ( 0.6702197 0.0000000 0.6667559), wk = 0.1481481 k( 5) = ( 0.0000000 0.0000000 0.6667559), wk = 0.1481481 k( 6) = ( 0.3351098 -0.3351098 1.0001338), wk = 0.1481481 k( 7) = ( 0.3351098 -0.3351098 -0.3333779), wk = 0.1481481 k( 8) = ( 0.3351098 0.3351098 0.3333779), wk = 0.1481481 k( 9) = ( -0.3351098 -0.3351098 0.3333779), wk = 0.1481481 k( 10) = ( 0.6702197 0.0000000 0.0000000), wk = 0.1481481 k( 11) = ( -0.6702197 0.0000000 0.6667559), wk = 0.1481481 k( 12) = ( 0.0000000 0.6702197 -0.6667559), wk = 0.1481481 k( 13) = ( 0.0000000 -0.6702197 -0.6667559), wk = 0.1481481 k( 14) = ( -0.3351098 -0.3351098 -1.0001338), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.1481481 k( 3) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1481481 k( 4) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.1481481 k( 5) = ( 0.3333333 0.3333333 0.0000000), wk = 0.1481481 k( 6) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.1481481 k( 7) = ( -0.3333333 -0.3333333 -0.3333333), wk = 0.1481481 k( 8) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1481481 k( 9) = ( 0.3333333 0.0000000 0.0000000), wk = 0.1481481 k( 10) = ( -0.3333333 0.0000000 -0.3333333), wk = 0.1481481 k( 11) = ( 0.6666667 0.3333333 0.3333333), wk = 0.1481481 k( 12) = ( -0.3333333 0.0000000 0.3333333), wk = 0.1481481 k( 13) = ( -0.3333333 -0.6666667 -0.3333333), wk = 0.1481481 k( 14) = ( -0.3333333 -0.6666667 0.0000000), wk = 0.1481481 Dense grid: 965641 G-vectors FFT dimensions: ( 144, 144, 144) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 565.75 Mb ( 120773, 307) NL pseudopotentials 3285.80 Mb ( 120773, 1783) Each V/rho on FFT grid 45.56 Mb ( 2985984) Each G-vector array 7.37 Mb ( 965641) G-vector shells 3.68 Mb ( 481986) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2263.02 Mb ( 120773, 1228) Each subspace H/S matrix 23.01 Mb ( 1228, 1228) Each matrix 8.35 Mb ( 1783, 307) Arrays for rho mixing 364.50 Mb ( 2985984, 8) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 565.75 Mb ( 120773, 307) NL pseudopotentials 3285.80 Mb ( 120773, 1783) Each V/rho on FFT grid 45.56 Mb ( 2985984) Each G-vector array 7.37 Mb ( 965641) G-vector shells 3.68 Mb ( 481986) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2263.02 Mb ( 120773, 1228) Each subspace H/S matrix 23.01 Mb ( 1228, 1228) Each matrix 8.35 Mb ( 1783, 307) Arrays for rho mixing 364.50 Mb ( 2985984, 8) The initial density is read from file : ./Si_In_+1.save/charge-density.dat The initial density is read from file : ./Si_In_+1.save/charge-density.dat Starting wfc from file total cpu time spent up to now is 25.9 secs per-process dynamical memory: 757.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap Starting wfc from file total cpu time spent up to now is 26.3 secs per-process dynamical memory: 757.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine davcio (10): error while reading from file "/fs/home/jw598/III-V/CW/128_atoms/Si_In/p1/./Si_In_+1.wfc" %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine davcio (10): error while reading from file "/fs/home/jw598/III-V/CW/128_atoms/Si_In/p1/./Si_In_+1.wfc" %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ...