Program PWSCF v.5.2.1 (svn rev. 11758) starts on 30Mar2019 at 14:33: 5 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 Ga2O3conv.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 Found symmetry operation: I + ( 0.5000 0.5000 0.0000) This is a supercell, fractional translations are disabled G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 3489 3489 991 143051 143051 21933 bravais-lattice index = 0 lattice parameter (alat) = 23.5316 a.u. unit-cell volume = 1479.0513 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 2 number of electrons = 176.00 number of Kohn-Sham states= 100 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)= 23.531626 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 0.247583 0.000000 ) a(3) = ( -0.111625 0.000000 0.458466 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 0.243475 ) b(2) = ( 0.000000 4.039053 -0.000000 ) b(3) = ( 0.000000 0.000000 2.181188 ) 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) = ( -1 0 0 ) ( 0 1 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) = ( 1 0 0 ) ( 0 -1 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) = ( 0.0011649 0.0000000 0.3643703 ) 2 Ga tau( 2) = ( 0.8872101 0.0000000 0.0940955 ) 3 Ga tau( 3) = ( 0.5011649 0.1237914 0.3643703 ) 4 Ga tau( 4) = ( 0.3872101 0.1237914 0.0940955 ) 5 Ga tau( 5) = ( 0.1233508 0.1237914 0.1439950 ) 6 Ga tau( 6) = ( 0.7650241 0.1237914 0.3144709 ) 7 Ga tau( 7) = ( 0.6233508 0.0000000 0.1439950 ) 8 Ga tau( 8) = ( 0.2650241 0.0000000 0.3144709 ) 9 O tau( 9) = ( -0.0788944 0.1237914 0.3408739 ) 10 O tau( 10) = ( 0.9672693 0.1237914 0.1175919 ) 11 O tau( 11) = ( 0.4211056 0.0000000 0.3408739 ) 12 O tau( 12) = ( 0.4672693 0.0000000 0.1175919 ) 13 O tau( 13) = ( 0.1513384 0.0000000 0.0499499 ) 14 O tau( 14) = ( 0.7370365 0.0000000 0.4085160 ) 15 O tau( 15) = ( 0.6513384 0.1237914 0.0499499 ) 16 O tau( 16) = ( 0.2370365 0.1237914 0.4085160 ) 17 O tau( 17) = ( 0.1106111 0.0000000 0.2587077 ) 18 O tau( 18) = ( 0.7777638 0.0000000 0.1997582 ) 19 O tau( 19) = ( 0.6106111 0.1237914 0.2587077 ) 20 O tau( 20) = ( 0.2777638 0.1237914 0.1997582 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Ga tau( 1) = ( 0.0898800 0.0000000 0.7947600 ) 2 Ga tau( 2) = ( 0.9101200 0.0000000 0.2052400 ) 3 Ga tau( 3) = ( 0.5898800 0.5000000 0.7947600 ) 4 Ga tau( 4) = ( 0.4101200 0.5000000 0.2052400 ) 5 Ga tau( 5) = ( 0.1584100 0.5000000 0.3140800 ) 6 Ga tau( 6) = ( 0.8415900 0.5000000 0.6859200 ) 7 Ga tau( 7) = ( 0.6584100 0.0000000 0.3140800 ) 8 Ga tau( 8) = ( 0.3415900 0.0000000 0.6859200 ) 9 O tau( 9) = ( 0.0041000 0.5000000 0.7435100 ) 10 O tau( 10) = ( 0.9959000 0.5000000 0.2564900 ) 11 O tau( 11) = ( 0.5041000 0.0000000 0.7435100 ) 12 O tau( 12) = ( 0.4959000 0.0000000 0.2564900 ) 13 O tau( 13) = ( 0.1635000 0.0000000 0.1089500 ) 14 O tau( 14) = ( 0.8365000 0.0000000 0.8910500 ) 15 O tau( 15) = ( 0.6635000 0.5000000 0.1089500 ) 16 O tau( 16) = ( 0.3365000 0.5000000 0.8910500 ) 17 O tau( 17) = ( 0.1736000 0.0000000 0.5642900 ) 18 O tau( 18) = ( 0.8264000 0.0000000 0.4357100 ) 19 O tau( 19) = ( 0.6736000 0.5000000 0.5642900 ) 20 O tau( 20) = ( 0.3264000 0.5000000 0.4357100 ) number of k points= 130 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3635313), wk = 0.0104167 k( 3) = ( 0.0000000 0.0000000 0.7270625), wk = 0.0104167 k( 4) = ( 0.0000000 0.0000000 -1.0905938), wk = 0.0052083 k( 5) = ( 0.0000000 0.5048816 0.0000000), wk = 0.0104167 k( 6) = ( 0.0000000 0.5048816 0.3635313), wk = 0.0208333 k( 7) = ( 0.0000000 0.5048816 0.7270625), wk = 0.0208333 k( 8) = ( 0.0000000 0.5048816 -1.0905938), wk = 0.0104167 k( 9) = ( 0.0000000 1.0097632 0.0000000), wk = 0.0104167 k( 10) = ( 0.0000000 1.0097632 0.3635313), wk = 0.0208333 k( 11) = ( 0.0000000 1.0097632 0.7270625), wk = 0.0208333 k( 12) = ( 0.0000000 1.0097632 -1.0905938), wk = 0.0104167 k( 13) = ( 0.0000000 1.5146448 0.0000000), wk = 0.0104167 k( 14) = ( 0.0000000 1.5146448 0.3635313), wk = 0.0208333 k( 15) = ( 0.0000000 1.5146448 0.7270625), wk = 0.0208333 k( 16) = ( 0.0000000 1.5146448 -1.0905938), wk = 0.0104167 k( 17) = ( 0.0000000 -2.0195264 0.0000000), wk = 0.0052083 k( 18) = ( 0.0000000 -2.0195264 0.3635313), wk = 0.0104167 k( 19) = ( 0.0000000 -2.0195264 0.7270625), wk = 0.0104167 k( 20) = ( 0.0000000 -2.0195264 -1.0905938), wk = 0.0052083 k( 21) = ( 0.1250000 0.0000000 0.0304344), wk = 0.0104167 k( 22) = ( 0.1250000 0.0000000 0.3939657), wk = 0.0104167 k( 23) = ( 0.1250000 0.0000000 0.7574969), wk = 0.0104167 k( 24) = ( 0.1250000 0.0000000 -1.0601594), wk = 0.0104167 k( 25) = ( 0.1250000 0.0000000 -0.6966281), wk = 0.0104167 k( 26) = ( 0.1250000 0.0000000 -0.3330969), wk = 0.0104167 k( 27) = ( 0.1250000 0.5048816 0.0304344), wk = 0.0208333 k( 28) = ( 0.1250000 0.5048816 0.3939657), wk = 0.0208333 k( 29) = ( 0.1250000 0.5048816 0.7574969), wk = 0.0208333 k( 30) = ( 0.1250000 0.5048816 -1.0601594), wk = 0.0208333 k( 31) = ( 0.1250000 0.5048816 -0.6966281), wk = 0.0208333 k( 32) = ( 0.1250000 0.5048816 -0.3330969), wk = 0.0208333 k( 33) = ( 0.1250000 1.0097632 0.0304344), wk = 0.0208333 k( 34) = ( 0.1250000 1.0097632 0.3939657), wk = 0.0208333 k( 35) = ( 0.1250000 1.0097632 0.7574969), wk = 0.0208333 k( 36) = ( 0.1250000 1.0097632 -1.0601594), wk = 0.0208333 k( 37) = ( 0.1250000 1.0097632 -0.6966281), wk = 0.0208333 k( 38) = ( 0.1250000 1.0097632 -0.3330969), wk = 0.0208333 k( 39) = ( 0.1250000 1.5146448 0.0304344), wk = 0.0208333 k( 40) = ( 0.1250000 1.5146448 0.3939657), wk = 0.0208333 k( 41) = ( 0.1250000 1.5146448 0.7574969), wk = 0.0208333 k( 42) = ( 0.1250000 1.5146448 -1.0601594), wk = 0.0208333 k( 43) = ( 0.1250000 1.5146448 -0.6966281), wk = 0.0208333 k( 44) = ( 0.1250000 1.5146448 -0.3330969), wk = 0.0208333 k( 45) = ( 0.1250000 -2.0195264 0.0304344), wk = 0.0104167 k( 46) = ( 0.1250000 -2.0195264 0.3939657), wk = 0.0104167 k( 47) = ( 0.1250000 -2.0195264 0.7574969), wk = 0.0104167 k( 48) = ( 0.1250000 -2.0195264 -1.0601594), wk = 0.0104167 k( 49) = ( 0.1250000 -2.0195264 -0.6966281), wk = 0.0104167 k( 50) = ( 0.1250000 -2.0195264 -0.3330969), wk = 0.0104167 k( 51) = ( 0.2500000 0.0000000 0.0608688), wk = 0.0104167 k( 52) = ( 0.2500000 0.0000000 0.4244001), wk = 0.0104167 k( 53) = ( 0.2500000 0.0000000 0.7879313), wk = 0.0104167 k( 54) = ( 0.2500000 0.0000000 -1.0297250), wk = 0.0104167 k( 55) = ( 0.2500000 0.0000000 -0.6661937), wk = 0.0104167 k( 56) = ( 0.2500000 0.0000000 -0.3026625), wk = 0.0104167 k( 57) = ( 0.2500000 0.5048816 0.0608688), wk = 0.0208333 k( 58) = ( 0.2500000 0.5048816 0.4244001), wk = 0.0208333 k( 59) = ( 0.2500000 0.5048816 0.7879313), wk = 0.0208333 k( 60) = ( 0.2500000 0.5048816 -1.0297250), wk = 0.0208333 k( 61) = ( 0.2500000 0.5048816 -0.6661937), wk = 0.0208333 k( 62) = ( 0.2500000 0.5048816 -0.3026625), wk = 0.0208333 k( 63) = ( 0.2500000 1.0097632 0.0608688), wk = 0.0208333 k( 64) = ( 0.2500000 1.0097632 0.4244001), wk = 0.0208333 k( 65) = ( 0.2500000 1.0097632 0.7879313), wk = 0.0208333 k( 66) = ( 0.2500000 1.0097632 -1.0297250), wk = 0.0208333 k( 67) = ( 0.2500000 1.0097632 -0.6661937), wk = 0.0208333 k( 68) = ( 0.2500000 1.0097632 -0.3026625), wk = 0.0208333 k( 69) = ( 0.2500000 1.5146448 0.0608688), wk = 0.0208333 k( 70) = ( 0.2500000 1.5146448 0.4244001), wk = 0.0208333 k( 71) = ( 0.2500000 1.5146448 0.7879313), wk = 0.0208333 k( 72) = ( 0.2500000 1.5146448 -1.0297250), wk = 0.0208333 k( 73) = ( 0.2500000 1.5146448 -0.6661937), wk = 0.0208333 k( 74) = ( 0.2500000 1.5146448 -0.3026625), wk = 0.0208333 k( 75) = ( 0.2500000 -2.0195264 0.0608688), wk = 0.0104167 k( 76) = ( 0.2500000 -2.0195264 0.4244001), wk = 0.0104167 k( 77) = ( 0.2500000 -2.0195264 0.7879313), wk = 0.0104167 k( 78) = ( 0.2500000 -2.0195264 -1.0297250), wk = 0.0104167 k( 79) = ( 0.2500000 -2.0195264 -0.6661937), wk = 0.0104167 k( 80) = ( 0.2500000 -2.0195264 -0.3026625), wk = 0.0104167 k( 81) = ( 0.3750000 0.0000000 0.0913032), wk = 0.0104167 k( 82) = ( 0.3750000 0.0000000 0.4548345), wk = 0.0104167 k( 83) = ( 0.3750000 0.0000000 0.8183657), wk = 0.0104167 k( 84) = ( 0.3750000 0.0000000 -0.9992906), wk = 0.0104167 k( 85) = ( 0.3750000 0.0000000 -0.6357593), wk = 0.0104167 k( 86) = ( 0.3750000 0.0000000 -0.2722281), wk = 0.0104167 k( 87) = ( 0.3750000 0.5048816 0.0913032), wk = 0.0208333 k( 88) = ( 0.3750000 0.5048816 0.4548345), wk = 0.0208333 k( 89) = ( 0.3750000 0.5048816 0.8183657), wk = 0.0208333 k( 90) = ( 0.3750000 0.5048816 -0.9992906), wk = 0.0208333 k( 91) = ( 0.3750000 0.5048816 -0.6357593), wk = 0.0208333 k( 92) = ( 0.3750000 0.5048816 -0.2722281), wk = 0.0208333 k( 93) = ( 0.3750000 1.0097632 0.0913032), wk = 0.0208333 k( 94) = ( 0.3750000 1.0097632 0.4548345), wk = 0.0208333 k( 95) = ( 0.3750000 1.0097632 0.8183657), wk = 0.0208333 k( 96) = ( 0.3750000 1.0097632 -0.9992906), wk = 0.0208333 k( 97) = ( 0.3750000 1.0097632 -0.6357593), wk = 0.0208333 k( 98) = ( 0.3750000 1.0097632 -0.2722281), wk = 0.0208333 k( 99) = ( 0.3750000 1.5146448 0.0913032), wk = 0.0208333 k( 100) = ( 0.3750000 1.5146448 0.4548345), wk = 0.0208333 k( 101) = ( 0.3750000 1.5146448 0.8183657), wk = 0.0208333 k( 102) = ( 0.3750000 1.5146448 -0.9992906), wk = 0.0208333 k( 103) = ( 0.3750000 1.5146448 -0.6357593), wk = 0.0208333 k( 104) = ( 0.3750000 1.5146448 -0.2722281), wk = 0.0208333 k( 105) = ( 0.3750000 -2.0195264 0.0913032), wk = 0.0104167 k( 106) = ( 0.3750000 -2.0195264 0.4548345), wk = 0.0104167 k( 107) = ( 0.3750000 -2.0195264 0.8183657), wk = 0.0104167 k( 108) = ( 0.3750000 -2.0195264 -0.9992906), wk = 0.0104167 k( 109) = ( 0.3750000 -2.0195264 -0.6357593), wk = 0.0104167 k( 110) = ( 0.3750000 -2.0195264 -0.2722281), wk = 0.0104167 k( 111) = ( -0.5000000 0.0000000 -0.1217376), wk = 0.0052083 k( 112) = ( -0.5000000 0.0000000 0.2417937), wk = 0.0104167 k( 113) = ( -0.5000000 0.0000000 0.6053249), wk = 0.0104167 k( 114) = ( -0.5000000 0.0000000 -1.2123314), wk = 0.0052083 k( 115) = ( -0.5000000 0.5048816 -0.1217376), wk = 0.0104167 k( 116) = ( -0.5000000 0.5048816 0.2417937), wk = 0.0208333 k( 117) = ( -0.5000000 0.5048816 0.6053249), wk = 0.0208333 k( 118) = ( -0.5000000 0.5048816 -1.2123314), wk = 0.0104167 k( 119) = ( -0.5000000 1.0097632 -0.1217376), wk = 0.0104167 k( 120) = ( -0.5000000 1.0097632 0.2417937), wk = 0.0208333 k( 121) = ( -0.5000000 1.0097632 0.6053249), wk = 0.0208333 k( 122) = ( -0.5000000 1.0097632 -1.2123314), wk = 0.0104167 k( 123) = ( -0.5000000 1.5146448 -0.1217376), wk = 0.0104167 k( 124) = ( -0.5000000 1.5146448 0.2417937), wk = 0.0208333 k( 125) = ( -0.5000000 1.5146448 0.6053249), wk = 0.0208333 k( 126) = ( -0.5000000 1.5146448 -1.2123314), wk = 0.0104167 k( 127) = ( -0.5000000 -2.0195264 -0.1217376), wk = 0.0052083 k( 128) = ( -0.5000000 -2.0195264 0.2417937), wk = 0.0104167 k( 129) = ( -0.5000000 -2.0195264 0.6053249), wk = 0.0104167 k( 130) = ( -0.5000000 -2.0195264 -1.2123314), 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 = 0.0104167 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 = 0.0104167 k( 9) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0104167 k( 10) = ( 0.0000000 0.2500000 0.1666667), wk = 0.0208333 k( 11) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0208333 k( 12) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0104167 k( 13) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0104167 k( 14) = ( 0.0000000 0.3750000 0.1666667), wk = 0.0208333 k( 15) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0208333 k( 16) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0104167 k( 17) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0052083 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0104167 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0104167 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0052083 k( 21) = ( 0.1250000 0.0000000 -0.0000000), wk = 0.0104167 k( 22) = ( 0.1250000 0.0000000 0.1666667), wk = 0.0104167 k( 23) = ( 0.1250000 0.0000000 0.3333333), wk = 0.0104167 k( 24) = ( 0.1250000 0.0000000 -0.5000000), wk = 0.0104167 k( 25) = ( 0.1250000 0.0000000 -0.3333333), wk = 0.0104167 k( 26) = ( 0.1250000 0.0000000 -0.1666667), wk = 0.0104167 k( 27) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0208333 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 = 0.0208333 k( 31) = ( 0.1250000 0.1250000 -0.3333333), wk = 0.0208333 k( 32) = ( 0.1250000 0.1250000 -0.1666667), wk = 0.0208333 k( 33) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0208333 k( 34) = ( 0.1250000 0.2500000 0.1666667), wk = 0.0208333 k( 35) = ( 0.1250000 0.2500000 0.3333333), wk = 0.0208333 k( 36) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0208333 k( 37) = ( 0.1250000 0.2500000 -0.3333333), wk = 0.0208333 k( 38) = ( 0.1250000 0.2500000 -0.1666667), wk = 0.0208333 k( 39) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0208333 k( 40) = ( 0.1250000 0.3750000 0.1666667), wk = 0.0208333 k( 41) = ( 0.1250000 0.3750000 0.3333333), wk = 0.0208333 k( 42) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0208333 k( 43) = ( 0.1250000 0.3750000 -0.3333333), wk = 0.0208333 k( 44) = ( 0.1250000 0.3750000 -0.1666667), wk = 0.0208333 k( 45) = ( 0.1250000 -0.5000000 -0.0000000), wk = 0.0104167 k( 46) = ( 0.1250000 -0.5000000 0.1666667), wk = 0.0104167 k( 47) = ( 0.1250000 -0.5000000 0.3333333), wk = 0.0104167 k( 48) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0104167 k( 49) = ( 0.1250000 -0.5000000 -0.3333333), wk = 0.0104167 k( 50) = ( 0.1250000 -0.5000000 -0.1666667), wk = 0.0104167 k( 51) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0104167 k( 52) = ( 0.2500000 0.0000000 0.1666667), wk = 0.0104167 k( 53) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0104167 k( 54) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0104167 k( 55) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0104167 k( 56) = ( 0.2500000 0.0000000 -0.1666667), wk = 0.0104167 k( 57) = ( 0.2500000 0.1250000 -0.0000000), wk = 0.0208333 k( 58) = ( 0.2500000 0.1250000 0.1666667), wk = 0.0208333 k( 59) = ( 0.2500000 0.1250000 0.3333333), wk = 0.0208333 k( 60) = ( 0.2500000 0.1250000 -0.5000000), wk = 0.0208333 k( 61) = ( 0.2500000 0.1250000 -0.3333333), wk = 0.0208333 k( 62) = ( 0.2500000 0.1250000 -0.1666667), wk = 0.0208333 k( 63) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0208333 k( 64) = ( 0.2500000 0.2500000 0.1666667), wk = 0.0208333 k( 65) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0208333 k( 66) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0208333 k( 67) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0208333 k( 68) = ( 0.2500000 0.2500000 -0.1666667), wk = 0.0208333 k( 69) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0208333 k( 70) = ( 0.2500000 0.3750000 0.1666667), wk = 0.0208333 k( 71) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0208333 k( 72) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0208333 k( 73) = ( 0.2500000 0.3750000 -0.3333333), wk = 0.0208333 k( 74) = ( 0.2500000 0.3750000 -0.1666667), wk = 0.0208333 k( 75) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0104167 k( 76) = ( 0.2500000 -0.5000000 0.1666667), wk = 0.0104167 k( 77) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0104167 k( 78) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0104167 k( 79) = ( 0.2500000 -0.5000000 -0.3333333), wk = 0.0104167 k( 80) = ( 0.2500000 -0.5000000 -0.1666667), wk = 0.0104167 k( 81) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0104167 k( 82) = ( 0.3750000 0.0000000 0.1666667), wk = 0.0104167 k( 83) = ( 0.3750000 0.0000000 0.3333333), wk = 0.0104167 k( 84) = ( 0.3750000 0.0000000 -0.5000000), wk = 0.0104167 k( 85) = ( 0.3750000 0.0000000 -0.3333333), wk = 0.0104167 k( 86) = ( 0.3750000 0.0000000 -0.1666667), wk = 0.0104167 k( 87) = ( 0.3750000 0.1250000 0.0000000), wk = 0.0208333 k( 88) = ( 0.3750000 0.1250000 0.1666667), wk = 0.0208333 k( 89) = ( 0.3750000 0.1250000 0.3333333), wk = 0.0208333 k( 90) = ( 0.3750000 0.1250000 -0.5000000), wk = 0.0208333 k( 91) = ( 0.3750000 0.1250000 -0.3333333), wk = 0.0208333 k( 92) = ( 0.3750000 0.1250000 -0.1666667), wk = 0.0208333 k( 93) = ( 0.3750000 0.2500000 0.0000000), wk = 0.0208333 k( 94) = ( 0.3750000 0.2500000 0.1666667), wk = 0.0208333 k( 95) = ( 0.3750000 0.2500000 0.3333333), wk = 0.0208333 k( 96) = ( 0.3750000 0.2500000 -0.5000000), wk = 0.0208333 k( 97) = ( 0.3750000 0.2500000 -0.3333333), wk = 0.0208333 k( 98) = ( 0.3750000 0.2500000 -0.1666667), wk = 0.0208333 k( 99) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0208333 k( 100) = ( 0.3750000 0.3750000 0.1666667), wk = 0.0208333 k( 101) = ( 0.3750000 0.3750000 0.3333333), wk = 0.0208333 k( 102) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0208333 k( 103) = ( 0.3750000 0.3750000 -0.3333333), wk = 0.0208333 k( 104) = ( 0.3750000 0.3750000 -0.1666667), wk = 0.0208333 k( 105) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0104167 k( 106) = ( 0.3750000 -0.5000000 0.1666667), wk = 0.0104167 k( 107) = ( 0.3750000 -0.5000000 0.3333333), wk = 0.0104167 k( 108) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0104167 k( 109) = ( 0.3750000 -0.5000000 -0.3333333), wk = 0.0104167 k( 110) = ( 0.3750000 -0.5000000 -0.1666667), wk = 0.0104167 k( 111) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0052083 k( 112) = ( -0.5000000 0.0000000 0.1666667), wk = 0.0104167 k( 113) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0104167 k( 114) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0052083 k( 115) = ( -0.5000000 0.1250000 0.0000000), wk = 0.0104167 k( 116) = ( -0.5000000 0.1250000 0.1666667), wk = 0.0208333 k( 117) = ( -0.5000000 0.1250000 0.3333333), wk = 0.0208333 k( 118) = ( -0.5000000 0.1250000 -0.5000000), wk = 0.0104167 k( 119) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0104167 k( 120) = ( -0.5000000 0.2500000 0.1666667), wk = 0.0208333 k( 121) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0208333 k( 122) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0104167 k( 123) = ( -0.5000000 0.3750000 0.0000000), wk = 0.0104167 k( 124) = ( -0.5000000 0.3750000 0.1666667), wk = 0.0208333 k( 125) = ( -0.5000000 0.3750000 0.3333333), wk = 0.0208333 k( 126) = ( -0.5000000 0.3750000 -0.5000000), wk = 0.0104167 k( 127) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0052083 k( 128) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0104167 k( 129) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0104167 k( 130) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0052083 Dense grid: 143051 G-vectors FFT dimensions: ( 135, 36, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 27.35 Mb ( 17924, 100) NL pseudopotentials 68.92 Mb ( 17924, 252) Each V/rho on FFT grid 4.75 Mb ( 311040) Each G-vector array 1.09 Mb ( 143051) G-vector shells 0.29 Mb ( 37387) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 109.40 Mb ( 17924, 400) Each subspace H/S matrix 2.44 Mb ( 400, 400) Each matrix 0.38 Mb ( 252, 100) Arrays for rho mixing 37.97 Mb ( 311040, 8) Initial potential from superposition of free atoms starting charge 175.98642, renormalised to 176.00000 Starting wfc are 320 randomized atomic wfcs