Program PWSCF v.5.2.1 (svn rev. 11758) starts on 30Mar2019 at 14:34:20 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 Serial version Reading input from Ga2O3.scf.in 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 Ga.pw-d-mt_fhi.UPF: wavefunction(s) 4f renormalized file O.pw-mt_fhi.UPF: wavefunction(s) 4f renormalized G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 1707 1707 545 69081 69081 12355 bravais-lattice index = 0 lattice parameter (alat) = 11.9575 a.u. unit-cell volume = 714.5006 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 2 number of electrons = 88.00 number of Kohn-Sham states= 50 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-07 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA-PW ( 1 4 0 0 0 0) celldm(1)= 11.957505 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) = ( 0.970468 0.241230 0.000000 ) a(2) = ( -0.970468 0.241230 0.000000 ) a(3) = ( -0.217096 0.000000 0.892563 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 0.515215 2.072714 0.125315 ) b(2) = ( -0.515215 2.072714 -0.125315 ) b(3) = ( 0.000000 -0.000000 1.120369 ) PseudoPot. # 1 for Ga read from file: ./pseudo/Ga.pw-d-mt_fhi.UPF MD5 check sum: 26734d26fbd3cea46c29f0b0d0e9af20 Pseudo is Norm-conserving, Zval = 13.0 Generated using FHI98PP, converted with fhi2upf.x v.5.0.1 Using radial grid of 529 points, 3 beta functions with: l(1) = 1 l(2) = 2 l(3) = 3 PseudoPot. # 2 for O read from file: ./pseudo/O.pw-mt_fhi.UPF MD5 check sum: 70f907b1c25830f70dce0ced56c90a1f Pseudo is Norm-conserving, Zval = 6.0 Generated using FHI98PP, converted with fhi2upf.x v.5.0.1 Using radial grid of 473 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 3 atomic species valence mass pseudopotential Ga 13.00 69.72300 Ga( 1.00) O 6.00 15.99900 O( 1.00) 4 Sym. Ops., with inversion, 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 ) isym = 2 180 deg rotation - cart. axis [0,1,0] cryst. s( 2) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) point group C_2h (2/m) there are 4 classes the character table: E C2 i s_h A_g 1.00 1.00 1.00 1.00 B_g 1.00 -1.00 1.00 -1.00 A_u 1.00 1.00 -1.00 -1.00 B_u 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity C2 2 180 deg rotation - cart. axis [0,1,0] i 3 inversion s_h 4 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes site n. atom positions (alat units) 1 Ga tau( 1) = ( -0.9680098 0.2412296 0.7097218 ) 2 Ga tau( 2) = ( 0.7509138 0.2412296 0.1828416 ) 3 Ga tau( 3) = ( -0.4570955 0.2412296 0.6124475 ) 4 Ga tau( 4) = ( 0.2400015 0.2412296 0.2801078 ) 5 O tau( 5) = ( -0.6739380 0.2412296 0.0973483 ) 6 O tau( 6) = ( 0.4568420 0.2412296 0.7952150 ) 7 O tau( 7) = ( -0.0629790 0.2412296 0.2285748 ) 8 O tau( 8) = ( -0.1541170 0.2412296 0.6639886 ) 9 O tau( 9) = ( 0.5393780 0.2412296 0.3898128 ) 10 O tau( 10) = ( -0.7564740 0.2412296 0.5027506 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Ga tau( 1) = ( 0.0902050 0.9097950 0.7951500 ) 2 Ga tau( 2) = ( 0.9097950 0.0902050 0.2048500 ) 3 Ga tau( 3) = ( 0.3412460 0.6587540 0.6861670 ) 4 Ga tau( 4) = ( 0.6587540 0.3412460 0.3138240 ) 5 O tau( 5) = ( 0.1649760 0.8350240 0.1090660 ) 6 O tau( 6) = ( 0.8350240 0.1649760 0.8909340 ) 7 O tau( 7) = ( 0.4961960 0.5038040 0.2560880 ) 8 O tau( 8) = ( 0.5038040 0.4961960 0.7439120 ) 9 O tau( 9) = ( 0.8267450 0.1732550 0.4367340 ) 10 O tau( 10) = ( 0.1732550 0.8267450 0.5632660 ) number of k points= 114 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.1867281), wk = 0.0104167 k( 3) = ( 0.0000000 0.0000000 0.3734562), wk = 0.0104167 k( 4) = ( 0.0000000 0.0000000 -0.5601843), wk = 0.0052083 k( 5) = ( -0.0644019 0.2590893 -0.0156643), wk = 0.0208333 k( 6) = ( -0.0644019 0.2590893 0.1710638), wk = 0.0208333 k( 7) = ( -0.0644019 0.2590893 0.3577919), wk = 0.0208333 k( 8) = ( -0.0644019 0.2590893 -0.5758486), wk = 0.0208333 k( 9) = ( -0.0644019 0.2590893 -0.3891205), wk = 0.0208333 k( 10) = ( -0.0644019 0.2590893 -0.2023924), wk = 0.0208333 k( 11) = ( -0.1288038 0.5181786 -0.0313286), wk = 0.0208333 k( 12) = ( -0.1288038 0.5181786 0.1553995), wk = 0.0208333 k( 13) = ( -0.1288038 0.5181786 0.3421276), wk = 0.0208333 k( 14) = ( -0.1288038 0.5181786 -0.5915130), wk = 0.0208333 k( 15) = ( -0.1288038 0.5181786 -0.4047848), wk = 0.0208333 k( 16) = ( -0.1288038 0.5181786 -0.2180567), wk = 0.0208333 k( 17) = ( -0.1932057 0.7772678 -0.0469929), wk = 0.0208333 k( 18) = ( -0.1932057 0.7772678 0.1397352), wk = 0.0208333 k( 19) = ( -0.1932057 0.7772678 0.3264633), wk = 0.0208333 k( 20) = ( -0.1932057 0.7772678 -0.6071773), wk = 0.0208333 k( 21) = ( -0.1932057 0.7772678 -0.4204492), wk = 0.0208333 k( 22) = ( -0.1932057 0.7772678 -0.2337211), wk = 0.0208333 k( 23) = ( 0.2576076 -1.0363571 0.0626573), wk = 0.0104167 k( 24) = ( 0.2576076 -1.0363571 0.2493854), wk = 0.0208333 k( 25) = ( 0.2576076 -1.0363571 0.4361135), wk = 0.0208333 k( 26) = ( 0.2576076 -1.0363571 -0.4975271), wk = 0.0104167 k( 27) = ( 0.0000000 0.5181786 0.0000000), wk = 0.0104167 k( 28) = ( 0.0000000 0.5181786 0.1867281), wk = 0.0208333 k( 29) = ( 0.0000000 0.5181786 0.3734562), wk = 0.0208333 k( 30) = ( 0.0000000 0.5181786 -0.5601843), wk = 0.0104167 k( 31) = ( -0.0644019 0.7772678 -0.0156643), wk = 0.0208333 k( 32) = ( -0.0644019 0.7772678 0.1710638), wk = 0.0208333 k( 33) = ( -0.0644019 0.7772678 0.3577919), wk = 0.0208333 k( 34) = ( -0.0644019 0.7772678 -0.5758486), wk = 0.0208333 k( 35) = ( -0.0644019 0.7772678 -0.3891205), wk = 0.0208333 k( 36) = ( -0.0644019 0.7772678 -0.2023924), wk = 0.0208333 k( 37) = ( -0.1288038 1.0363571 -0.0313286), wk = 0.0208333 k( 38) = ( -0.1288038 1.0363571 0.1553995), wk = 0.0208333 k( 39) = ( -0.1288038 1.0363571 0.3421276), wk = 0.0208333 k( 40) = ( -0.1288038 1.0363571 -0.5915130), wk = 0.0208333 k( 41) = ( -0.1288038 1.0363571 -0.4047848), wk = 0.0208333 k( 42) = ( -0.1288038 1.0363571 -0.2180567), wk = 0.0208333 k( 43) = ( 0.3220096 -0.7772678 0.0783216), wk = 0.0208333 k( 44) = ( 0.3220096 -0.7772678 0.2650497), wk = 0.0208333 k( 45) = ( 0.3220096 -0.7772678 0.4517778), wk = 0.0208333 k( 46) = ( 0.3220096 -0.7772678 -0.4818627), wk = 0.0208333 k( 47) = ( 0.3220096 -0.7772678 -0.2951346), wk = 0.0208333 k( 48) = ( 0.3220096 -0.7772678 -0.1084065), wk = 0.0208333 k( 49) = ( 0.2576076 -0.5181786 0.0626573), wk = 0.0208333 k( 50) = ( 0.2576076 -0.5181786 0.2493854), wk = 0.0208333 k( 51) = ( 0.2576076 -0.5181786 0.4361135), wk = 0.0208333 k( 52) = ( 0.2576076 -0.5181786 -0.4975271), wk = 0.0208333 k( 53) = ( 0.2576076 -0.5181786 -0.3107989), wk = 0.0208333 k( 54) = ( 0.2576076 -0.5181786 -0.1240708), wk = 0.0208333 k( 55) = ( 0.1932057 -0.2590893 0.0469929), wk = 0.0208333 k( 56) = ( 0.1932057 -0.2590893 0.2337211), wk = 0.0208333 k( 57) = ( 0.1932057 -0.2590893 0.4204492), wk = 0.0208333 k( 58) = ( 0.1932057 -0.2590893 -0.5131914), wk = 0.0208333 k( 59) = ( 0.1932057 -0.2590893 -0.3264633), wk = 0.0208333 k( 60) = ( 0.1932057 -0.2590893 -0.1397352), wk = 0.0208333 k( 61) = ( 0.1288038 0.0000000 0.0313286), wk = 0.0104167 k( 62) = ( 0.1288038 0.0000000 0.2180567), wk = 0.0104167 k( 63) = ( 0.1288038 0.0000000 0.4047848), wk = 0.0104167 k( 64) = ( 0.1288038 0.0000000 -0.5288557), wk = 0.0104167 k( 65) = ( 0.1288038 0.0000000 -0.3421276), wk = 0.0104167 k( 66) = ( 0.1288038 0.0000000 -0.1553995), wk = 0.0104167 k( 67) = ( 0.0000000 1.0363571 0.0000000), wk = 0.0104167 k( 68) = ( 0.0000000 1.0363571 0.1867281), wk = 0.0208333 k( 69) = ( 0.0000000 1.0363571 0.3734562), wk = 0.0208333 k( 70) = ( 0.0000000 1.0363571 -0.5601843), wk = 0.0104167 k( 71) = ( -0.0644019 1.2954464 -0.0156643), wk = 0.0208333 k( 72) = ( -0.0644019 1.2954464 0.1710638), wk = 0.0208333 k( 73) = ( -0.0644019 1.2954464 0.3577919), wk = 0.0208333 k( 74) = ( -0.0644019 1.2954464 -0.5758486), wk = 0.0208333 k( 75) = ( -0.0644019 1.2954464 -0.3891205), wk = 0.0208333 k( 76) = ( -0.0644019 1.2954464 -0.2023924), wk = 0.0208333 k( 77) = ( 0.3864115 -0.5181786 0.0939859), wk = 0.0208333 k( 78) = ( 0.3864115 -0.5181786 0.2807140), wk = 0.0208333 k( 79) = ( 0.3864115 -0.5181786 0.4674421), wk = 0.0208333 k( 80) = ( 0.3864115 -0.5181786 -0.4661984), wk = 0.0208333 k( 81) = ( 0.3864115 -0.5181786 -0.2794703), wk = 0.0208333 k( 82) = ( 0.3864115 -0.5181786 -0.0927422), wk = 0.0208333 k( 83) = ( 0.3220096 -0.2590893 0.0783216), wk = 0.0208333 k( 84) = ( 0.3220096 -0.2590893 0.2650497), wk = 0.0208333 k( 85) = ( 0.3220096 -0.2590893 0.4517778), wk = 0.0208333 k( 86) = ( 0.3220096 -0.2590893 -0.4818627), wk = 0.0208333 k( 87) = ( 0.3220096 -0.2590893 -0.2951346), wk = 0.0208333 k( 88) = ( 0.3220096 -0.2590893 -0.1084065), wk = 0.0208333 k( 89) = ( 0.2576076 0.0000000 0.0626573), wk = 0.0104167 k( 90) = ( 0.2576076 0.0000000 0.2493854), wk = 0.0104167 k( 91) = ( 0.2576076 0.0000000 0.4361135), wk = 0.0104167 k( 92) = ( 0.2576076 0.0000000 -0.4975271), wk = 0.0104167 k( 93) = ( 0.2576076 0.0000000 -0.3107989), wk = 0.0104167 k( 94) = ( 0.2576076 0.0000000 -0.1240708), wk = 0.0104167 k( 95) = ( 0.0000000 1.5545357 0.0000000), wk = 0.0104167 k( 96) = ( 0.0000000 1.5545357 0.1867281), wk = 0.0208333 k( 97) = ( 0.0000000 1.5545357 0.3734562), wk = 0.0208333 k( 98) = ( 0.0000000 1.5545357 -0.5601843), wk = 0.0104167 k( 99) = ( 0.4508134 -0.2590893 0.1096502), wk = 0.0208333 k( 100) = ( 0.4508134 -0.2590893 0.2963783), wk = 0.0208333 k( 101) = ( 0.4508134 -0.2590893 0.4831064), wk = 0.0208333 k( 102) = ( 0.4508134 -0.2590893 -0.4505341), wk = 0.0208333 k( 103) = ( 0.4508134 -0.2590893 -0.2638060), wk = 0.0208333 k( 104) = ( 0.4508134 -0.2590893 -0.0770779), wk = 0.0208333 k( 105) = ( 0.3864115 0.0000000 0.0939859), wk = 0.0104167 k( 106) = ( 0.3864115 0.0000000 0.2807140), wk = 0.0104167 k( 107) = ( 0.3864115 0.0000000 0.4674421), wk = 0.0104167 k( 108) = ( 0.3864115 0.0000000 -0.4661984), wk = 0.0104167 k( 109) = ( 0.3864115 0.0000000 -0.2794703), wk = 0.0104167 k( 110) = ( 0.3864115 0.0000000 -0.0927422), wk = 0.0104167 k( 111) = ( 0.0000000 -2.0727143 0.0000000), wk = 0.0052083 k( 112) = ( 0.0000000 -2.0727143 0.1867281), wk = 0.0104167 k( 113) = ( 0.0000000 -2.0727143 0.3734562), wk = 0.0104167 k( 114) = ( 0.0000000 -2.0727143 -0.5601843), wk = 0.0052083 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0104167 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0052083 k( 5) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 0.1250000 0.1666667), wk = 0.0208333 k( 7) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0208333 k( 8) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0208333 k( 9) = ( 0.0000000 0.1250000 -0.3333333), wk = 0.0208333 k( 10) = ( 0.0000000 0.1250000 -0.1666667), wk = 0.0208333 k( 11) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0208333 k( 12) = ( 0.0000000 0.2500000 0.1666667), wk = 0.0208333 k( 13) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0208333 k( 14) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0208333 k( 15) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0208333 k( 16) = ( 0.0000000 0.2500000 -0.1666667), wk = 0.0208333 k( 17) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0208333 k( 18) = ( 0.0000000 0.3750000 0.1666667), wk = 0.0208333 k( 19) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0208333 k( 20) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0208333 k( 21) = ( 0.0000000 0.3750000 -0.3333333), wk = 0.0208333 k( 22) = ( 0.0000000 0.3750000 -0.1666667), wk = 0.0208333 k( 23) = ( -0.0000000 -0.5000000 -0.0000000), wk = 0.0104167 k( 24) = ( -0.0000000 -0.5000000 0.1666667), wk = 0.0208333 k( 25) = ( -0.0000000 -0.5000000 0.3333333), wk = 0.0208333 k( 26) = ( -0.0000000 -0.5000000 -0.5000000), wk = 0.0104167 k( 27) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0104167 k( 28) = ( 0.1250000 0.1250000 0.1666667), wk = 0.0208333 k( 29) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0208333 k( 30) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0104167 k( 31) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0208333 k( 32) = ( 0.1250000 0.2500000 0.1666667), wk = 0.0208333 k( 33) = ( 0.1250000 0.2500000 0.3333333), wk = 0.0208333 k( 34) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0208333 k( 35) = ( 0.1250000 0.2500000 -0.3333333), wk = 0.0208333 k( 36) = ( 0.1250000 0.2500000 -0.1666667), wk = 0.0208333 k( 37) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0208333 k( 38) = ( 0.1250000 0.3750000 0.1666667), wk = 0.0208333 k( 39) = ( 0.1250000 0.3750000 0.3333333), wk = 0.0208333 k( 40) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0208333 k( 41) = ( 0.1250000 0.3750000 -0.3333333), wk = 0.0208333 k( 42) = ( 0.1250000 0.3750000 -0.1666667), wk = 0.0208333 k( 43) = ( 0.1250000 -0.5000000 -0.0000000), wk = 0.0208333 k( 44) = ( 0.1250000 -0.5000000 0.1666667), wk = 0.0208333 k( 45) = ( 0.1250000 -0.5000000 0.3333333), wk = 0.0208333 k( 46) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0208333 k( 47) = ( 0.1250000 -0.5000000 -0.3333333), wk = 0.0208333 k( 48) = ( 0.1250000 -0.5000000 -0.1666667), wk = 0.0208333 k( 49) = ( 0.1250000 -0.3750000 -0.0000000), wk = 0.0208333 k( 50) = ( 0.1250000 -0.3750000 0.1666667), wk = 0.0208333 k( 51) = ( 0.1250000 -0.3750000 0.3333333), wk = 0.0208333 k( 52) = ( 0.1250000 -0.3750000 -0.5000000), wk = 0.0208333 k( 53) = ( 0.1250000 -0.3750000 -0.3333333), wk = 0.0208333 k( 54) = ( 0.1250000 -0.3750000 -0.1666667), wk = 0.0208333 k( 55) = ( 0.1250000 -0.2500000 -0.0000000), wk = 0.0208333 k( 56) = ( 0.1250000 -0.2500000 0.1666667), wk = 0.0208333 k( 57) = ( 0.1250000 -0.2500000 0.3333333), wk = 0.0208333 k( 58) = ( 0.1250000 -0.2500000 -0.5000000), wk = 0.0208333 k( 59) = ( 0.1250000 -0.2500000 -0.3333333), wk = 0.0208333 k( 60) = ( 0.1250000 -0.2500000 -0.1666667), wk = 0.0208333 k( 61) = ( 0.1250000 -0.1250000 -0.0000000), wk = 0.0104167 k( 62) = ( 0.1250000 -0.1250000 0.1666667), wk = 0.0104167 k( 63) = ( 0.1250000 -0.1250000 0.3333333), wk = 0.0104167 k( 64) = ( 0.1250000 -0.1250000 -0.5000000), wk = 0.0104167 k( 65) = ( 0.1250000 -0.1250000 -0.3333333), wk = 0.0104167 k( 66) = ( 0.1250000 -0.1250000 -0.1666667), wk = 0.0104167 k( 67) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0104167 k( 68) = ( 0.2500000 0.2500000 0.1666667), wk = 0.0208333 k( 69) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0208333 k( 70) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0104167 k( 71) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0208333 k( 72) = ( 0.2500000 0.3750000 0.1666667), wk = 0.0208333 k( 73) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0208333 k( 74) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0208333 k( 75) = ( 0.2500000 0.3750000 -0.3333333), wk = 0.0208333 k( 76) = ( 0.2500000 0.3750000 -0.1666667), wk = 0.0208333 k( 77) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0208333 k( 78) = ( 0.2500000 -0.5000000 0.1666667), wk = 0.0208333 k( 79) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0208333 k( 80) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0208333 k( 81) = ( 0.2500000 -0.5000000 -0.3333333), wk = 0.0208333 k( 82) = ( 0.2500000 -0.5000000 -0.1666667), wk = 0.0208333 k( 83) = ( 0.2500000 -0.3750000 -0.0000000), wk = 0.0208333 k( 84) = ( 0.2500000 -0.3750000 0.1666667), wk = 0.0208333 k( 85) = ( 0.2500000 -0.3750000 0.3333333), wk = 0.0208333 k( 86) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0208333 k( 87) = ( 0.2500000 -0.3750000 -0.3333333), wk = 0.0208333 k( 88) = ( 0.2500000 -0.3750000 -0.1666667), wk = 0.0208333 k( 89) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0104167 k( 90) = ( 0.2500000 -0.2500000 0.1666667), wk = 0.0104167 k( 91) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0104167 k( 92) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0104167 k( 93) = ( 0.2500000 -0.2500000 -0.3333333), wk = 0.0104167 k( 94) = ( 0.2500000 -0.2500000 -0.1666667), wk = 0.0104167 k( 95) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0104167 k( 96) = ( 0.3750000 0.3750000 0.1666667), wk = 0.0208333 k( 97) = ( 0.3750000 0.3750000 0.3333333), wk = 0.0208333 k( 98) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0104167 k( 99) = ( 0.3750000 -0.5000000 -0.0000000), wk = 0.0208333 k( 100) = ( 0.3750000 -0.5000000 0.1666667), wk = 0.0208333 k( 101) = ( 0.3750000 -0.5000000 0.3333333), wk = 0.0208333 k( 102) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0208333 k( 103) = ( 0.3750000 -0.5000000 -0.3333333), wk = 0.0208333 k( 104) = ( 0.3750000 -0.5000000 -0.1666667), wk = 0.0208333 k( 105) = ( 0.3750000 -0.3750000 -0.0000000), wk = 0.0104167 k( 106) = ( 0.3750000 -0.3750000 0.1666667), wk = 0.0104167 k( 107) = ( 0.3750000 -0.3750000 0.3333333), wk = 0.0104167 k( 108) = ( 0.3750000 -0.3750000 -0.5000000), wk = 0.0104167 k( 109) = ( 0.3750000 -0.3750000 -0.3333333), wk = 0.0104167 k( 110) = ( 0.3750000 -0.3750000 -0.1666667), wk = 0.0104167 k( 111) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0052083 k( 112) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0104167 k( 113) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0104167 k( 114) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0052083 Dense grid: 69081 G-vectors FFT dimensions: ( 72, 72, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 6.61 Mb ( 8658, 50) NL pseudopotentials 16.65 Mb ( 8658, 126) Each V/rho on FFT grid 5.06 Mb ( 331776) Each G-vector array 0.53 Mb ( 69081) G-vector shells 0.14 Mb ( 18064) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 26.42 Mb ( 8658, 200) Each subspace H/S matrix 0.61 Mb ( 200, 200) Each matrix 0.10 Mb ( 126, 50) Arrays for rho mixing 40.50 Mb ( 331776, 8) Initial potential from superposition of free atoms starting charge 87.99321, renormalised to 88.00000 Starting wfc are 160 randomized atomic wfcs