Program PWSCF v.6.4.1 starts on 28Jan2021 at 21:37:10 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); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); 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 & OpenMP), running on 36 processor cores Number of MPI processes: 1 Threads/MPI process: 36 MPI processes distributed on 1 nodes Reading input from WN.relax.in Warning: card &CELL ignored Warning: card CELL_DYNAMICS='BFGS' ignored Warning: card !CELL_DOFREE='VOLUME' 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 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 5745 2305 641 327133 82663 12149 bravais-lattice index = 1 lattice parameter (alat) = 12.0100 a.u. unit-cell volume = 1732.3236 (a.u.)^3 number of atoms/cell = 129 number of atomic types = 2 number of electrons = 1797.00 number of Kohn-Sham states= 1079 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 500.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) nstep = 50 celldm(1)= 12.010000 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 1.000000 ) 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 1.000000 ) PseudoPot. # 1 for W read from file: .\W.pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 4683a610f728ad8b9b870e1b84ab3950 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.6.2.2 Using radial grid of 1273 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 N read from file: .\N.pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ada94e3ed05223de5319d0572dc76806 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.6.3MaX Using radial grid of 1085 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 W 14.00 183.84000 W ( 1.00) N 5.00 14.00700 N ( 1.00) Starting magnetic structure atomic species magnetization W 0.600 N 0.000 4 Sym. Ops. (no 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 [0,1,1] cryst. s( 2) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) isym = 3 inv. 180 deg rotation - cart. axis [1,0,0] 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,-1] cryst. s( 4) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) point group C_2v (mm2) there are 4 classes the character table: E C2 s_v s_v' A_1 1.00 1.00 1.00 1.00 A_2 1.00 1.00 -1.00 -1.00 B_1 1.00 -1.00 1.00 -1.00 B_2 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 [0,1,1] s_v 4 inv. 180 deg rotation - cart. axis [0,1,-1] s_v' 3 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes site n. atom positions (alat units) 1 W tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 W tau( 2) = ( 0.1250017 0.1250017 0.1250017 ) 3 W tau( 3) = ( 0.0000000 0.0000000 0.2500043 ) 4 W tau( 4) = ( 0.1249981 0.1249981 0.3750013 ) 5 W tau( 5) = ( 0.0000000 0.0000000 0.4999980 ) 6 W tau( 6) = ( 0.1249981 0.1249981 0.6249957 ) 7 W tau( 7) = ( 0.0000000 0.0000000 0.7499927 ) 8 W tau( 8) = ( 0.1250017 0.1250017 0.8749953 ) 9 W tau( 9) = ( 0.0000000 0.2500043 0.0000000 ) 10 W tau( 10) = ( 0.1249981 0.3750013 0.1249981 ) 11 W tau( 11) = ( 0.0000000 0.2500012 0.2500012 ) 12 W tau( 12) = ( 0.1249971 0.3749999 0.3749999 ) 13 W tau( 13) = ( 0.0000000 0.2499982 0.4999980 ) 14 W tau( 14) = ( 0.1249971 0.3749999 0.6249971 ) 15 W tau( 15) = ( 0.0000000 0.2500012 0.7499958 ) 16 W tau( 16) = ( 0.1249981 0.3750013 0.8749989 ) 17 W tau( 17) = ( 0.0000000 0.4999980 0.0000000 ) 18 W tau( 18) = ( 0.1249981 0.6249957 0.1249981 ) 19 W tau( 19) = ( 0.0000000 0.4999980 0.2499982 ) 20 W tau( 20) = ( 0.1249971 0.6249971 0.3749999 ) 21 W tau( 21) = ( 0.0000000 0.4999980 0.4999980 ) 22 W tau( 22) = ( 0.1249971 0.6249971 0.6249971 ) 23 W tau( 23) = ( 0.0000000 0.4999980 0.7499988 ) 24 W tau( 24) = ( 0.1249981 0.6249957 0.8749989 ) 25 W tau( 25) = ( 0.0000000 0.7499927 0.0000000 ) 26 W tau( 26) = ( 0.1250017 0.8749953 0.1250017 ) 27 W tau( 27) = ( 0.0000000 0.7499958 0.2500012 ) 28 W tau( 28) = ( 0.1249981 0.8749989 0.3750013 ) 29 W tau( 29) = ( 0.0000000 0.7499988 0.4999980 ) 30 W tau( 30) = ( 0.1249981 0.8749989 0.6249957 ) 31 W tau( 31) = ( 0.0000000 0.7499958 0.7499958 ) 32 W tau( 32) = ( 0.1250017 0.8749953 0.8749953 ) 33 W tau( 33) = ( 0.2500043 0.0000000 0.0000000 ) 34 W tau( 34) = ( 0.3750013 0.1249981 0.1249981 ) 35 W tau( 35) = ( 0.2500012 0.0000000 0.2500012 ) 36 W tau( 36) = ( 0.3749999 0.1249971 0.3749999 ) 37 W tau( 37) = ( 0.2499982 0.0000000 0.4999980 ) 38 W tau( 38) = ( 0.3749999 0.1249971 0.6249971 ) 39 W tau( 39) = ( 0.2500012 0.0000000 0.7499958 ) 40 W tau( 40) = ( 0.3750013 0.1249981 0.8749989 ) 41 W tau( 41) = ( 0.2500012 0.2500012 0.0000000 ) 42 W tau( 42) = ( 0.3749999 0.3749999 0.1249971 ) 43 W tau( 43) = ( 0.2499988 0.2499988 0.2499988 ) 44 W tau( 44) = ( 0.3750036 0.3750036 0.3750036 ) 45 W tau( 45) = ( 0.2499994 0.2499994 0.4999980 ) 46 W tau( 46) = ( 0.3750036 0.3750036 0.6249934 ) 47 W tau( 47) = ( 0.2499988 0.2499988 0.7499982 ) 48 W tau( 48) = ( 0.3749999 0.3749999 0.8749999 ) 49 W tau( 49) = ( 0.2499982 0.4999980 0.0000000 ) 50 W tau( 50) = ( 0.3749999 0.6249971 0.1249971 ) 51 W tau( 51) = ( 0.2499994 0.4999980 0.2499994 ) 52 W tau( 52) = ( 0.3750036 0.6249934 0.3750036 ) 53 W tau( 53) = ( 0.2500033 0.4999980 0.4999980 ) 54 W tau( 54) = ( 0.3750036 0.6249934 0.6249934 ) 55 W tau( 55) = ( 0.2499994 0.4999980 0.7499976 ) 56 W tau( 56) = ( 0.3749999 0.6249971 0.8749999 ) 57 W tau( 57) = ( 0.2500012 0.7499958 0.0000000 ) 58 W tau( 58) = ( 0.3750013 0.8749989 0.1249981 ) 59 W tau( 59) = ( 0.2499988 0.7499982 0.2499988 ) 60 W tau( 60) = ( 0.3749999 0.8749999 0.3749999 ) 61 W tau( 61) = ( 0.2499994 0.7499976 0.4999980 ) 62 W tau( 62) = ( 0.3749999 0.8749999 0.6249971 ) 63 W tau( 63) = ( 0.2499988 0.7499982 0.7499982 ) 64 W tau( 64) = ( 0.3750013 0.8749989 0.8749989 ) 65 W tau( 65) = ( 0.4999980 0.0000000 0.0000000 ) 66 W tau( 66) = ( 0.6249957 0.1249981 0.1249981 ) 67 W tau( 67) = ( 0.4999980 0.0000000 0.2499982 ) 68 W tau( 68) = ( 0.6249971 0.1249971 0.3749999 ) 69 W tau( 69) = ( 0.4999980 0.0000000 0.4999980 ) 70 W tau( 70) = ( 0.6249971 0.1249971 0.6249971 ) 71 W tau( 71) = ( 0.4999980 0.0000000 0.7499988 ) 72 W tau( 72) = ( 0.6249957 0.1249981 0.8749989 ) 73 W tau( 73) = ( 0.4999980 0.2499982 0.0000000 ) 74 W tau( 74) = ( 0.6249971 0.3749999 0.1249971 ) 75 W tau( 75) = ( 0.4999980 0.2499994 0.2499994 ) 76 W tau( 76) = ( 0.6249934 0.3750036 0.3750036 ) 77 W tau( 77) = ( 0.4999980 0.2500033 0.4999980 ) 78 N tau( 78) = ( 0.4999980 0.3750036 0.3750036 ) 79 W tau( 79) = ( 0.6249934 0.3750036 0.6249934 ) 80 W tau( 80) = ( 0.4999980 0.2499994 0.7499976 ) 81 W tau( 81) = ( 0.6249971 0.3749999 0.8749999 ) 82 W tau( 82) = ( 0.4999980 0.4999980 0.0000000 ) 83 W tau( 83) = ( 0.6249971 0.6249971 0.1249971 ) 84 W tau( 84) = ( 0.4999980 0.4999980 0.2500033 ) 85 W tau( 85) = ( 0.6249934 0.6249934 0.3750036 ) 86 W tau( 86) = ( 0.4999980 0.4999980 0.4999980 ) 87 W tau( 87) = ( 0.6249934 0.6249934 0.6249934 ) 88 W tau( 88) = ( 0.4999980 0.4999980 0.7499937 ) 89 W tau( 89) = ( 0.6249971 0.6249971 0.8749999 ) 90 W tau( 90) = ( 0.4999980 0.7499988 0.0000000 ) 91 W tau( 91) = ( 0.6249957 0.8749989 0.1249981 ) 92 W tau( 92) = ( 0.4999980 0.7499976 0.2499994 ) 93 W tau( 93) = ( 0.6249971 0.8749999 0.3749999 ) 94 W tau( 94) = ( 0.4999980 0.7499937 0.4999980 ) 95 W tau( 95) = ( 0.6249971 0.8749999 0.6249971 ) 96 W tau( 96) = ( 0.4999980 0.7499976 0.7499976 ) 97 W tau( 97) = ( 0.6249957 0.8749989 0.8749989 ) 98 W tau( 98) = ( 0.7499927 0.0000000 0.0000000 ) 99 W tau( 99) = ( 0.8749953 0.1250017 0.1250017 ) 100 W tau( 100) = ( 0.7499958 0.0000000 0.2500012 ) 101 W tau( 101) = ( 0.8749989 0.1249981 0.3750013 ) 102 W tau( 102) = ( 0.7499988 0.0000000 0.4999980 ) 103 W tau( 103) = ( 0.8749989 0.1249981 0.6249957 ) 104 W tau( 104) = ( 0.7499958 0.0000000 0.7499958 ) 105 W tau( 105) = ( 0.8749953 0.1250017 0.8749953 ) 106 W tau( 106) = ( 0.7499958 0.2500012 0.0000000 ) 107 W tau( 107) = ( 0.8749989 0.3750013 0.1249981 ) 108 W tau( 108) = ( 0.7499982 0.2499988 0.2499988 ) 109 W tau( 109) = ( 0.8749999 0.3749999 0.3749999 ) 110 W tau( 110) = ( 0.7499976 0.2499994 0.4999980 ) 111 W tau( 111) = ( 0.8749999 0.3749999 0.6249971 ) 112 W tau( 112) = ( 0.7499982 0.2499988 0.7499982 ) 113 W tau( 113) = ( 0.8749989 0.3750013 0.8749989 ) 114 W tau( 114) = ( 0.7499988 0.4999980 0.0000000 ) 115 W tau( 115) = ( 0.8749989 0.6249957 0.1249981 ) 116 W tau( 116) = ( 0.7499976 0.4999980 0.2499994 ) 117 W tau( 117) = ( 0.8749999 0.6249971 0.3749999 ) 118 W tau( 118) = ( 0.7499937 0.4999980 0.4999980 ) 119 W tau( 119) = ( 0.8749999 0.6249971 0.6249971 ) 120 W tau( 120) = ( 0.7499976 0.4999980 0.7499976 ) 121 W tau( 121) = ( 0.8749989 0.6249957 0.8749989 ) 122 W tau( 122) = ( 0.7499958 0.7499958 0.0000000 ) 123 W tau( 123) = ( 0.8749953 0.8749953 0.1250017 ) 124 W tau( 124) = ( 0.7499982 0.7499982 0.2499988 ) 125 W tau( 125) = ( 0.8749989 0.8749989 0.3750013 ) 126 W tau( 126) = ( 0.7499976 0.7499976 0.4999980 ) 127 W tau( 127) = ( 0.8749989 0.8749989 0.6249957 ) 128 W tau( 128) = ( 0.7499982 0.7499982 0.7499982 ) 129 W tau( 129) = ( 0.8749953 0.8749953 0.8749953 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 W tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 W tau( 2) = ( 0.1250017 0.1250017 0.1250017 ) 3 W tau( 3) = ( 0.0000000 0.0000000 0.2500043 ) 4 W tau( 4) = ( 0.1249981 0.1249981 0.3750013 ) 5 W tau( 5) = ( 0.0000000 0.0000000 0.4999980 ) 6 W tau( 6) = ( 0.1249981 0.1249981 0.6249957 ) 7 W tau( 7) = ( 0.0000000 0.0000000 0.7499927 ) 8 W tau( 8) = ( 0.1250017 0.1250017 0.8749953 ) 9 W tau( 9) = ( 0.0000000 0.2500043 0.0000000 ) 10 W tau( 10) = ( 0.1249981 0.3750013 0.1249981 ) 11 W tau( 11) = ( 0.0000000 0.2500012 0.2500012 ) 12 W tau( 12) = ( 0.1249971 0.3749999 0.3749999 ) 13 W tau( 13) = ( 0.0000000 0.2499982 0.4999980 ) 14 W tau( 14) = ( 0.1249971 0.3749999 0.6249971 ) 15 W tau( 15) = ( 0.0000000 0.2500012 0.7499958 ) 16 W tau( 16) = ( 0.1249981 0.3750013 0.8749989 ) 17 W tau( 17) = ( 0.0000000 0.4999980 0.0000000 ) 18 W tau( 18) = ( 0.1249981 0.6249957 0.1249981 ) 19 W tau( 19) = ( 0.0000000 0.4999980 0.2499982 ) 20 W tau( 20) = ( 0.1249971 0.6249971 0.3749999 ) 21 W tau( 21) = ( 0.0000000 0.4999980 0.4999980 ) 22 W tau( 22) = ( 0.1249971 0.6249971 0.6249971 ) 23 W tau( 23) = ( 0.0000000 0.4999980 0.7499988 ) 24 W tau( 24) = ( 0.1249981 0.6249957 0.8749989 ) 25 W tau( 25) = ( 0.0000000 0.7499927 0.0000000 ) 26 W tau( 26) = ( 0.1250017 0.8749953 0.1250017 ) 27 W tau( 27) = ( 0.0000000 0.7499958 0.2500012 ) 28 W tau( 28) = ( 0.1249981 0.8749989 0.3750013 ) 29 W tau( 29) = ( 0.0000000 0.7499988 0.4999980 ) 30 W tau( 30) = ( 0.1249981 0.8749989 0.6249957 ) 31 W tau( 31) = ( 0.0000000 0.7499958 0.7499958 ) 32 W tau( 32) = ( 0.1250017 0.8749953 0.8749953 ) 33 W tau( 33) = ( 0.2500043 0.0000000 0.0000000 ) 34 W tau( 34) = ( 0.3750013 0.1249981 0.1249981 ) 35 W tau( 35) = ( 0.2500012 0.0000000 0.2500012 ) 36 W tau( 36) = ( 0.3749999 0.1249971 0.3749999 ) 37 W tau( 37) = ( 0.2499982 0.0000000 0.4999980 ) 38 W tau( 38) = ( 0.3749999 0.1249971 0.6249971 ) 39 W tau( 39) = ( 0.2500012 0.0000000 0.7499958 ) 40 W tau( 40) = ( 0.3750013 0.1249981 0.8749989 ) 41 W tau( 41) = ( 0.2500012 0.2500012 0.0000000 ) 42 W tau( 42) = ( 0.3749999 0.3749999 0.1249971 ) 43 W tau( 43) = ( 0.2499988 0.2499988 0.2499988 ) 44 W tau( 44) = ( 0.3750036 0.3750036 0.3750036 ) 45 W tau( 45) = ( 0.2499994 0.2499994 0.4999980 ) 46 W tau( 46) = ( 0.3750036 0.3750036 0.6249934 ) 47 W tau( 47) = ( 0.2499988 0.2499988 0.7499982 ) 48 W tau( 48) = ( 0.3749999 0.3749999 0.8749999 ) 49 W tau( 49) = ( 0.2499982 0.4999980 0.0000000 ) 50 W tau( 50) = ( 0.3749999 0.6249971 0.1249971 ) 51 W tau( 51) = ( 0.2499994 0.4999980 0.2499994 ) 52 W tau( 52) = ( 0.3750036 0.6249934 0.3750036 ) 53 W tau( 53) = ( 0.2500033 0.4999980 0.4999980 ) 54 W tau( 54) = ( 0.3750036 0.6249934 0.6249934 ) 55 W tau( 55) = ( 0.2499994 0.4999980 0.7499976 ) 56 W tau( 56) = ( 0.3749999 0.6249971 0.8749999 ) 57 W tau( 57) = ( 0.2500012 0.7499958 0.0000000 ) 58 W tau( 58) = ( 0.3750013 0.8749989 0.1249981 ) 59 W tau( 59) = ( 0.2499988 0.7499982 0.2499988 ) 60 W tau( 60) = ( 0.3749999 0.8749999 0.3749999 ) 61 W tau( 61) = ( 0.2499994 0.7499976 0.4999980 ) 62 W tau( 62) = ( 0.3749999 0.8749999 0.6249971 ) 63 W tau( 63) = ( 0.2499988 0.7499982 0.7499982 ) 64 W tau( 64) = ( 0.3750013 0.8749989 0.8749989 ) 65 W tau( 65) = ( 0.4999980 0.0000000 0.0000000 ) 66 W tau( 66) = ( 0.6249957 0.1249981 0.1249981 ) 67 W tau( 67) = ( 0.4999980 0.0000000 0.2499982 ) 68 W tau( 68) = ( 0.6249971 0.1249971 0.3749999 ) 69 W tau( 69) = ( 0.4999980 0.0000000 0.4999980 ) 70 W tau( 70) = ( 0.6249971 0.1249971 0.6249971 ) 71 W tau( 71) = ( 0.4999980 0.0000000 0.7499988 ) 72 W tau( 72) = ( 0.6249957 0.1249981 0.8749989 ) 73 W tau( 73) = ( 0.4999980 0.2499982 0.0000000 ) 74 W tau( 74) = ( 0.6249971 0.3749999 0.1249971 ) 75 W tau( 75) = ( 0.4999980 0.2499994 0.2499994 ) 76 W tau( 76) = ( 0.6249934 0.3750036 0.3750036 ) 77 W tau( 77) = ( 0.4999980 0.2500033 0.4999980 ) 78 N tau( 78) = ( 0.4999980 0.3750036 0.3750036 ) 79 W tau( 79) = ( 0.6249934 0.3750036 0.6249934 ) 80 W tau( 80) = ( 0.4999980 0.2499994 0.7499976 ) 81 W tau( 81) = ( 0.6249971 0.3749999 0.8749999 ) 82 W tau( 82) = ( 0.4999980 0.4999980 0.0000000 ) 83 W tau( 83) = ( 0.6249971 0.6249971 0.1249971 ) 84 W tau( 84) = ( 0.4999980 0.4999980 0.2500033 ) 85 W tau( 85) = ( 0.6249934 0.6249934 0.3750036 ) 86 W tau( 86) = ( 0.4999980 0.4999980 0.4999980 ) 87 W tau( 87) = ( 0.6249934 0.6249934 0.6249934 ) 88 W tau( 88) = ( 0.4999980 0.4999980 0.7499937 ) 89 W tau( 89) = ( 0.6249971 0.6249971 0.8749999 ) 90 W tau( 90) = ( 0.4999980 0.7499988 0.0000000 ) 91 W tau( 91) = ( 0.6249957 0.8749989 0.1249981 ) 92 W tau( 92) = ( 0.4999980 0.7499976 0.2499994 ) 93 W tau( 93) = ( 0.6249971 0.8749999 0.3749999 ) 94 W tau( 94) = ( 0.4999980 0.7499937 0.4999980 ) 95 W tau( 95) = ( 0.6249971 0.8749999 0.6249971 ) 96 W tau( 96) = ( 0.4999980 0.7499976 0.7499976 ) 97 W tau( 97) = ( 0.6249957 0.8749989 0.8749989 ) 98 W tau( 98) = ( 0.7499927 0.0000000 0.0000000 ) 99 W tau( 99) = ( 0.8749953 0.1250017 0.1250017 ) 100 W tau( 100) = ( 0.7499958 0.0000000 0.2500012 ) 101 W tau( 101) = ( 0.8749989 0.1249981 0.3750013 ) 102 W tau( 102) = ( 0.7499988 0.0000000 0.4999980 ) 103 W tau( 103) = ( 0.8749989 0.1249981 0.6249957 ) 104 W tau( 104) = ( 0.7499958 0.0000000 0.7499958 ) 105 W tau( 105) = ( 0.8749953 0.1250017 0.8749953 ) 106 W tau( 106) = ( 0.7499958 0.2500012 0.0000000 ) 107 W tau( 107) = ( 0.8749989 0.3750013 0.1249981 ) 108 W tau( 108) = ( 0.7499982 0.2499988 0.2499988 ) 109 W tau( 109) = ( 0.8749999 0.3749999 0.3749999 ) 110 W tau( 110) = ( 0.7499976 0.2499994 0.4999980 ) 111 W tau( 111) = ( 0.8749999 0.3749999 0.6249971 ) 112 W tau( 112) = ( 0.7499982 0.2499988 0.7499982 ) 113 W tau( 113) = ( 0.8749989 0.3750013 0.8749989 ) 114 W tau( 114) = ( 0.7499988 0.4999980 0.0000000 ) 115 W tau( 115) = ( 0.8749989 0.6249957 0.1249981 ) 116 W tau( 116) = ( 0.7499976 0.4999980 0.2499994 ) 117 W tau( 117) = ( 0.8749999 0.6249971 0.3749999 ) 118 W tau( 118) = ( 0.7499937 0.4999980 0.4999980 ) 119 W tau( 119) = ( 0.8749999 0.6249971 0.6249971 ) 120 W tau( 120) = ( 0.7499976 0.4999980 0.7499976 ) 121 W tau( 121) = ( 0.8749989 0.6249957 0.8749989 ) 122 W tau( 122) = ( 0.7499958 0.7499958 0.0000000 ) 123 W tau( 123) = ( 0.8749953 0.8749953 0.1250017 ) 124 W tau( 124) = ( 0.7499982 0.7499982 0.2499988 ) 125 W tau( 125) = ( 0.8749989 0.8749989 0.3750013 ) 126 W tau( 126) = ( 0.7499976 0.7499976 0.4999980 ) 127 W tau( 127) = ( 0.8749989 0.8749989 0.6249957 ) 128 W tau( 128) = ( 0.7499982 0.7499982 0.7499982 ) 129 W tau( 129) = ( 0.8749953 0.8749953 0.8749953 ) number of k points= 80 Marzari-Vanderbilt smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0078125 k( 2) = ( 0.0625000 0.0625000 0.1875000), wk = 0.0156250 k( 3) = ( 0.0625000 0.0625000 0.3125000), wk = 0.0156250 k( 4) = ( 0.0625000 0.0625000 0.4375000), wk = 0.0156250 k( 5) = ( 0.0625000 0.1875000 0.1875000), wk = 0.0078125 k( 6) = ( 0.0625000 0.1875000 0.3125000), wk = 0.0156250 k( 7) = ( 0.0625000 0.1875000 0.4375000), wk = 0.0156250 k( 8) = ( 0.0625000 0.3125000 0.3125000), wk = 0.0078125 k( 9) = ( 0.0625000 0.3125000 0.4375000), wk = 0.0156250 k( 10) = ( 0.0625000 0.4375000 0.4375000), wk = 0.0078125 k( 11) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0078125 k( 12) = ( 0.1875000 0.1875000 0.3125000), wk = 0.0156250 k( 13) = ( 0.1875000 0.1875000 0.4375000), wk = 0.0156250 k( 14) = ( 0.1875000 0.3125000 0.3125000), wk = 0.0078125 k( 15) = ( 0.1875000 0.3125000 0.4375000), wk = 0.0156250 k( 16) = ( 0.1875000 0.4375000 0.4375000), wk = 0.0078125 k( 17) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0078125 k( 18) = ( 0.3125000 0.3125000 0.4375000), wk = 0.0156250 k( 19) = ( 0.3125000 0.4375000 0.4375000), wk = 0.0078125 k( 20) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0078125 k( 21) = ( 0.0625000 0.0625000 -0.0625000), wk = 0.0078125 k( 22) = ( 0.0625000 0.0625000 -0.1875000), wk = 0.0156250 k( 23) = ( 0.1875000 -0.0625000 0.0625000), wk = 0.0078125 k( 24) = ( -0.1875000 -0.0625000 -0.0625000), wk = 0.0078125 k( 25) = ( 0.0625000 0.0625000 -0.3125000), wk = 0.0156250 k( 26) = ( 0.3125000 -0.0625000 0.0625000), wk = 0.0078125 k( 27) = ( -0.3125000 -0.0625000 -0.0625000), wk = 0.0078125 k( 28) = ( 0.0625000 0.0625000 -0.4375000), wk = 0.0156250 k( 29) = ( 0.4375000 -0.0625000 0.0625000), wk = 0.0078125 k( 30) = ( -0.4375000 -0.0625000 -0.0625000), wk = 0.0078125 k( 31) = ( 0.1875000 0.0625000 -0.1875000), wk = 0.0156250 k( 32) = ( -0.1875000 -0.0625000 -0.1875000), wk = 0.0156250 k( 33) = ( -0.0625000 -0.1875000 0.1875000), wk = 0.0078125 k( 34) = ( 0.1875000 0.0625000 -0.3125000), wk = 0.0156250 k( 35) = ( -0.1875000 -0.0625000 -0.3125000), wk = 0.0156250 k( 36) = ( 0.3125000 -0.1875000 0.0625000), wk = 0.0156250 k( 37) = ( -0.3125000 -0.1875000 -0.0625000), wk = 0.0156250 k( 38) = ( -0.0625000 -0.1875000 0.3125000), wk = 0.0156250 k( 39) = ( 0.1875000 0.0625000 -0.4375000), wk = 0.0156250 k( 40) = ( -0.1875000 -0.0625000 -0.4375000), wk = 0.0156250 k( 41) = ( 0.4375000 -0.1875000 0.0625000), wk = 0.0156250 k( 42) = ( -0.4375000 -0.1875000 -0.0625000), wk = 0.0156250 k( 43) = ( -0.0625000 -0.1875000 0.4375000), wk = 0.0156250 k( 44) = ( 0.3125000 0.0625000 -0.3125000), wk = 0.0156250 k( 45) = ( -0.3125000 -0.0625000 -0.3125000), wk = 0.0156250 k( 46) = ( -0.0625000 -0.3125000 0.3125000), wk = 0.0078125 k( 47) = ( 0.3125000 0.0625000 -0.4375000), wk = 0.0156250 k( 48) = ( -0.3125000 -0.0625000 -0.4375000), wk = 0.0156250 k( 49) = ( 0.4375000 -0.3125000 0.0625000), wk = 0.0156250 k( 50) = ( -0.4375000 -0.3125000 -0.0625000), wk = 0.0156250 k( 51) = ( -0.0625000 -0.3125000 0.4375000), wk = 0.0156250 k( 52) = ( 0.4375000 0.0625000 -0.4375000), wk = 0.0156250 k( 53) = ( -0.4375000 -0.0625000 -0.4375000), wk = 0.0156250 k( 54) = ( -0.0625000 -0.4375000 0.4375000), wk = 0.0078125 k( 55) = ( 0.1875000 0.1875000 -0.1875000), wk = 0.0078125 k( 56) = ( 0.1875000 0.1875000 -0.3125000), wk = 0.0156250 k( 57) = ( 0.3125000 -0.1875000 0.1875000), wk = 0.0078125 k( 58) = ( -0.3125000 -0.1875000 -0.1875000), wk = 0.0078125 k( 59) = ( 0.1875000 0.1875000 -0.4375000), wk = 0.0156250 k( 60) = ( 0.4375000 -0.1875000 0.1875000), wk = 0.0078125 k( 61) = ( -0.4375000 -0.1875000 -0.1875000), wk = 0.0078125 k( 62) = ( 0.3125000 0.1875000 -0.3125000), wk = 0.0156250 k( 63) = ( -0.3125000 -0.1875000 -0.3125000), wk = 0.0156250 k( 64) = ( -0.1875000 -0.3125000 0.3125000), wk = 0.0078125 k( 65) = ( 0.3125000 0.1875000 -0.4375000), wk = 0.0156250 k( 66) = ( -0.3125000 -0.1875000 -0.4375000), wk = 0.0156250 k( 67) = ( 0.4375000 -0.3125000 0.1875000), wk = 0.0156250 k( 68) = ( -0.4375000 -0.3125000 -0.1875000), wk = 0.0156250 k( 69) = ( -0.1875000 -0.3125000 0.4375000), wk = 0.0156250 k( 70) = ( 0.4375000 0.1875000 -0.4375000), wk = 0.0156250 k( 71) = ( -0.4375000 -0.1875000 -0.4375000), wk = 0.0156250 k( 72) = ( -0.1875000 -0.4375000 0.4375000), wk = 0.0078125 k( 73) = ( 0.3125000 0.3125000 -0.3125000), wk = 0.0078125 k( 74) = ( 0.3125000 0.3125000 -0.4375000), wk = 0.0156250 k( 75) = ( 0.4375000 -0.3125000 0.3125000), wk = 0.0078125 k( 76) = ( -0.4375000 -0.3125000 -0.3125000), wk = 0.0078125 k( 77) = ( 0.4375000 0.3125000 -0.4375000), wk = 0.0156250 k( 78) = ( -0.4375000 -0.3125000 -0.4375000), wk = 0.0156250 k( 79) = ( -0.3125000 -0.4375000 0.4375000), wk = 0.0078125 k( 80) = ( 0.4375000 0.4375000 -0.4375000), wk = 0.0078125 cryst. coord. k( 1) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0078125 k( 2) = ( 0.0625000 0.0625000 0.1875000), wk = 0.0156250 k( 3) = ( 0.0625000 0.0625000 0.3125000), wk = 0.0156250 k( 4) = ( 0.0625000 0.0625000 0.4375000), wk = 0.0156250 k( 5) = ( 0.0625000 0.1875000 0.1875000), wk = 0.0078125 k( 6) = ( 0.0625000 0.1875000 0.3125000), wk = 0.0156250 k( 7) = ( 0.0625000 0.1875000 0.4375000), wk = 0.0156250 k( 8) = ( 0.0625000 0.3125000 0.3125000), wk = 0.0078125 k( 9) = ( 0.0625000 0.3125000 0.4375000), wk = 0.0156250 k( 10) = ( 0.0625000 0.4375000 0.4375000), wk = 0.0078125 k( 11) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0078125 k( 12) = ( 0.1875000 0.1875000 0.3125000), wk = 0.0156250 k( 13) = ( 0.1875000 0.1875000 0.4375000), wk = 0.0156250 k( 14) = ( 0.1875000 0.3125000 0.3125000), wk = 0.0078125 k( 15) = ( 0.1875000 0.3125000 0.4375000), wk = 0.0156250 k( 16) = ( 0.1875000 0.4375000 0.4375000), wk = 0.0078125 k( 17) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0078125 k( 18) = ( 0.3125000 0.3125000 0.4375000), wk = 0.0156250 k( 19) = ( 0.3125000 0.4375000 0.4375000), wk = 0.0078125 k( 20) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0078125 k( 21) = ( 0.0625000 0.0625000 -0.0625000), wk = 0.0078125 k( 22) = ( 0.0625000 0.0625000 -0.1875000), wk = 0.0156250 k( 23) = ( 0.1875000 -0.0625000 0.0625000), wk = 0.0078125 k( 24) = ( -0.1875000 -0.0625000 -0.0625000), wk = 0.0078125 k( 25) = ( 0.0625000 0.0625000 -0.3125000), wk = 0.0156250 k( 26) = ( 0.3125000 -0.0625000 0.0625000), wk = 0.0078125 k( 27) = ( -0.3125000 -0.0625000 -0.0625000), wk = 0.0078125 k( 28) = ( 0.0625000 0.0625000 -0.4375000), wk = 0.0156250 k( 29) = ( 0.4375000 -0.0625000 0.0625000), wk = 0.0078125 k( 30) = ( -0.4375000 -0.0625000 -0.0625000), wk = 0.0078125 k( 31) = ( 0.1875000 0.0625000 -0.1875000), wk = 0.0156250 k( 32) = ( -0.1875000 -0.0625000 -0.1875000), wk = 0.0156250 k( 33) = ( -0.0625000 -0.1875000 0.1875000), wk = 0.0078125 k( 34) = ( 0.1875000 0.0625000 -0.3125000), wk = 0.0156250 k( 35) = ( -0.1875000 -0.0625000 -0.3125000), wk = 0.0156250 k( 36) = ( 0.3125000 -0.1875000 0.0625000), wk = 0.0156250 k( 37) = ( -0.3125000 -0.1875000 -0.0625000), wk = 0.0156250 k( 38) = ( -0.0625000 -0.1875000 0.3125000), wk = 0.0156250 k( 39) = ( 0.1875000 0.0625000 -0.4375000), wk = 0.0156250 k( 40) = ( -0.1875000 -0.0625000 -0.4375000), wk = 0.0156250 k( 41) = ( 0.4375000 -0.1875000 0.0625000), wk = 0.0156250 k( 42) = ( -0.4375000 -0.1875000 -0.0625000), wk = 0.0156250 k( 43) = ( -0.0625000 -0.1875000 0.4375000), wk = 0.0156250 k( 44) = ( 0.3125000 0.0625000 -0.3125000), wk = 0.0156250 k( 45) = ( -0.3125000 -0.0625000 -0.3125000), wk = 0.0156250 k( 46) = ( -0.0625000 -0.3125000 0.3125000), wk = 0.0078125 k( 47) = ( 0.3125000 0.0625000 -0.4375000), wk = 0.0156250 k( 48) = ( -0.3125000 -0.0625000 -0.4375000), wk = 0.0156250 k( 49) = ( 0.4375000 -0.3125000 0.0625000), wk = 0.0156250 k( 50) = ( -0.4375000 -0.3125000 -0.0625000), wk = 0.0156250 k( 51) = ( -0.0625000 -0.3125000 0.4375000), wk = 0.0156250 k( 52) = ( 0.4375000 0.0625000 -0.4375000), wk = 0.0156250 k( 53) = ( -0.4375000 -0.0625000 -0.4375000), wk = 0.0156250 k( 54) = ( -0.0625000 -0.4375000 0.4375000), wk = 0.0078125 k( 55) = ( 0.1875000 0.1875000 -0.1875000), wk = 0.0078125 k( 56) = ( 0.1875000 0.1875000 -0.3125000), wk = 0.0156250 k( 57) = ( 0.3125000 -0.1875000 0.1875000), wk = 0.0078125 k( 58) = ( -0.3125000 -0.1875000 -0.1875000), wk = 0.0078125 k( 59) = ( 0.1875000 0.1875000 -0.4375000), wk = 0.0156250 k( 60) = ( 0.4375000 -0.1875000 0.1875000), wk = 0.0078125 k( 61) = ( -0.4375000 -0.1875000 -0.1875000), wk = 0.0078125 k( 62) = ( 0.3125000 0.1875000 -0.3125000), wk = 0.0156250 k( 63) = ( -0.3125000 -0.1875000 -0.3125000), wk = 0.0156250 k( 64) = ( -0.1875000 -0.3125000 0.3125000), wk = 0.0078125 k( 65) = ( 0.3125000 0.1875000 -0.4375000), wk = 0.0156250 k( 66) = ( -0.3125000 -0.1875000 -0.4375000), wk = 0.0156250 k( 67) = ( 0.4375000 -0.3125000 0.1875000), wk = 0.0156250 k( 68) = ( -0.4375000 -0.3125000 -0.1875000), wk = 0.0156250 k( 69) = ( -0.1875000 -0.3125000 0.4375000), wk = 0.0156250 k( 70) = ( 0.4375000 0.1875000 -0.4375000), wk = 0.0156250 k( 71) = ( -0.4375000 -0.1875000 -0.4375000), wk = 0.0156250 k( 72) = ( -0.1875000 -0.4375000 0.4375000), wk = 0.0078125 k( 73) = ( 0.3125000 0.3125000 -0.3125000), wk = 0.0078125 k( 74) = ( 0.3125000 0.3125000 -0.4375000), wk = 0.0156250 k( 75) = ( 0.4375000 -0.3125000 0.3125000), wk = 0.0078125 k( 76) = ( -0.4375000 -0.3125000 -0.3125000), wk = 0.0078125 k( 77) = ( 0.4375000 0.3125000 -0.4375000), wk = 0.0156250 k( 78) = ( -0.4375000 -0.3125000 -0.4375000), wk = 0.0156250 k( 79) = ( -0.3125000 -0.4375000 0.4375000), wk = 0.0078125 k( 80) = ( 0.4375000 0.4375000 -0.4375000), wk = 0.0078125 Dense grid: 327133 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 82663 G-vectors FFT dimensions: ( 60, 60, 60) Dynamical RAM for wfc: 170.29 MB Dynamical RAM for wfc (w. buffer): 27416.62 MB Dynamical RAM for str. fact: 9.98 MB Dynamical RAM for local pot: 0.00 MB Dynamical RAM for nlocal pot: 364.88 MB Dynamical RAM for qrad: 6.85 MB Dynamical RAM for rho,v,vnew: 63.32 MB Dynamical RAM for rhoin: 21.11 MB Dynamical RAM for rho*nmix: 159.73 MB Dynamical RAM for G-vectors: 19.35 MB Dynamical RAM for h,s,v(r/c): 852.72 MB Dynamical RAM for : 38.07 MB Dynamical RAM for psi: 681.16 MB Dynamical RAM for hpsi: 681.16 MB Dynamical RAM for spsi: 681.16 MB Dynamical RAM for wfcinit/wfcrot: 590.19 MB Dynamical RAM for addusdens: 1572.37 MB Dynamical RAM for addusforce: 2856.24 MB Dynamical RAM for addusstress: 1010.81 MB Estimated static dynamical RAM per process > 27.45 GB Estimated max dynamical RAM per process > 30.32 GB Generating pointlists ... new r_m : 0.0516 (alat units) 0.6192 (a.u.) for type 1 new r_m : 0.0516 (alat units) 0.6192 (a.u.) for type 2 Initial potential from superposition of free atoms starting charge 1796.92869, renormalised to 1797.00000 Starting wfcs are 1668 randomized atomic wfcs total cpu time spent up to now is 1263.5 secs Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 negative rho (up, down): 5.034E+00 3.429E-05 total cpu time spent up to now is 9251.7 secs total energy = -17158.13972149 Ry Harris-Foulkes estimate = -17066.24591996 Ry estimated scf accuracy < 254.28483403 Ry total magnetization = 77.56 Bohr mag/cell absolute magnetization = 81.79 Bohr mag/cell iteration # 2 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 negative rho (up, down): 1.561E+01 7.481E-03 total cpu time spent up to now is 18048.2 secs total energy = -16831.16553775 Ry Harris-Foulkes estimate = -18944.54300155 Ry estimated scf accuracy < 97275.04452643 Ry total magnetization = 22.34 Bohr mag/cell absolute magnetization = 404.27 Bohr mag/cell iteration # 3 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 5.657E+01 1.417E-01 total cpu time spent up to now is 25166.7 secs total energy = -17221.09185549 Ry Harris-Foulkes estimate = -17963.79532668 Ry estimated scf accuracy < 128943.11319160 Ry total magnetization = 23.28 Bohr mag/cell absolute magnetization = 2200.90 Bohr mag/cell iteration # 4 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 3.078E+02 7.636E-01 total cpu time spent up to now is 33654.4 secs total energy = -11861.01914391 Ry Harris-Foulkes estimate = -19660.66918817 Ry estimated scf accuracy < 662101.75073102 Ry total magnetization = 18.38 Bohr mag/cell absolute magnetization = 14047.74 Bohr mag/cell iteration # 5 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 7.209E+02 8.106E-01 total cpu time spent up to now is 41713.3 secs total energy = -7051.23623248 Ry Harris-Foulkes estimate = -13871.39952986 Ry estimated scf accuracy < 970175.95803214 Ry total magnetization = -7.98 Bohr mag/cell absolute magnetization = 17255.61 Bohr mag/cell iteration # 6 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 negative rho (up, down): 7.565E+02 8.226E-01 total cpu time spent up to now is 50794.1 secs total energy = -4813.11884533 Ry Harris-Foulkes estimate = -9927.82627611 Ry estimated scf accuracy < 1032332.17445298 Ry total magnetization = 10.86 Bohr mag/cell absolute magnetization = 17872.00 Bohr mag/cell iteration # 7 ecut= 50.00 Ry beta= 0.70