Program PWSCF v.6.4.1 starts on 30Jan2021 at 18:21:39 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 23109 9265 2417 2643111 668829 89727 bravais-lattice index = 1 lattice parameter (alat) = 24.1000 a.u. unit-cell volume = 13997.5210 (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)= 24.100000 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 0.600 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= 12 Marzari-Vanderbilt smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1250000 k( 3) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0625000 k( 4) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 5) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0625000 k( 6) = ( 0.1250000 0.1250000 -0.3750000), wk = 0.1250000 k( 7) = ( 0.3750000 -0.1250000 0.1250000), wk = 0.0625000 k( 8) = ( -0.3750000 -0.1250000 -0.1250000), wk = 0.0625000 k( 9) = ( 0.3750000 0.1250000 -0.3750000), wk = 0.1250000 k( 10) = ( -0.3750000 -0.1250000 -0.3750000), wk = 0.1250000 k( 11) = ( -0.1250000 -0.3750000 0.3750000), wk = 0.0625000 k( 12) = ( 0.3750000 0.3750000 -0.3750000), wk = 0.0625000 cryst. coord. k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000 k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1250000 k( 3) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0625000 k( 4) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000 k( 5) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0625000 k( 6) = ( 0.1250000 0.1250000 -0.3750000), wk = 0.1250000 k( 7) = ( 0.3750000 -0.1250000 0.1250000), wk = 0.0625000 k( 8) = ( -0.3750000 -0.1250000 -0.1250000), wk = 0.0625000 k( 9) = ( 0.3750000 0.1250000 -0.3750000), wk = 0.1250000 k( 10) = ( -0.3750000 -0.1250000 -0.3750000), wk = 0.1250000 k( 11) = ( -0.1250000 -0.3750000 0.3750000), wk = 0.0625000 k( 12) = ( 0.3750000 0.3750000 -0.3750000), wk = 0.0625000 Dense grid: 2643111 G-vectors FFT dimensions: ( 180, 180, 180) Smooth grid: 668829 G-vectors FFT dimensions: ( 120, 120, 120) Dynamical RAM for wfc: 1375.93 MB Dynamical RAM for wfc (w. buffer): 34398.31 MB Dynamical RAM for str. fact: 80.66 MB Dynamical RAM for local pot: 0.00 MB Dynamical RAM for nlocal pot: 2948.24 MB Dynamical RAM for qrad: 13.75 MB Dynamical RAM for rho,v,vnew: 508.95 MB Dynamical RAM for rhoin: 169.65 MB Dynamical RAM for rho*nmix: 1290.58 MB Dynamical RAM for G-vectors: 156.34 MB Dynamical RAM for h,s,v(r/c): 852.72 MB Dynamical RAM for : 38.07 MB Dynamical RAM for psi: 5503.73 MB Dynamical RAM for hpsi: 5503.73 MB Dynamical RAM for spsi: 5503.73 MB Dynamical RAM for wfcinit/wfcrot: 4317.73 MB Dynamical RAM for addusdens: 12704.16 MB Dynamical RAM for addusforce: 23070.15 MB Dynamical RAM for addusstress: 8166.96 MB Estimated static dynamical RAM per process > 39.02 GB Estimated max dynamical RAM per process > 61.55 GB Generating pointlists ... new r_m : 0.0516 (alat units) 1.2426 (a.u.) for type 1 new r_m : 0.0516 (alat units) 1.2426 (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 1112.5 secs Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 1.569E-01 0.000E+00 total cpu time spent up to now is 2720.9 secs total energy = -20208.57948802 Ry Harris-Foulkes estimate = -20147.90888768 Ry estimated scf accuracy < 61.57877150 Ry total magnetization = 230.69 Bohr mag/cell absolute magnetization = 230.73 Bohr mag/cell iteration # 2 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.43E-03, avg # of iterations = 3.6 negative rho (up, down): 3.159E-01 1.372E-06 total cpu time spent up to now is 4309.1 secs total energy = -20199.87391097 Ry Harris-Foulkes estimate = -20219.90777886 Ry estimated scf accuracy < 67.33616017 Ry total magnetization = 73.68 Bohr mag/cell absolute magnetization = 76.43 Bohr mag/cell iteration # 3 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.43E-03, avg # of iterations = 4.0 negative rho (up, down): 3.383E+01 7.159E-02 total cpu time spent up to now is 7225.2 secs total energy = -20276.06371206 Ry Harris-Foulkes estimate = -20386.17966462 Ry estimated scf accuracy < 23297.92175038 Ry total magnetization = 72.14 Bohr mag/cell absolute magnetization = 226.68 Bohr mag/cell iteration # 4 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.43E-03, avg # of iterations = 3.5 negative rho (up, down): 9.880E+00 4.037E-01 total cpu time spent up to now is 9172.9 secs total energy = -19980.94211330 Ry Harris-Foulkes estimate = -20374.12807880 Ry estimated scf accuracy < 28612.72749242 Ry total magnetization = 128.11 Bohr mag/cell absolute magnetization = 438.18 Bohr mag/cell iteration # 5 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.43E-03, avg # of iterations = 4.0 negative rho (up, down): 5.033E+01 4.599E-01 total cpu time spent up to now is 11094.4 secs total energy = -19866.84048614 Ry Harris-Foulkes estimate = -20111.89938028 Ry estimated scf accuracy < 21560.31056231 Ry total magnetization = 38.60 Bohr mag/cell absolute magnetization = 337.37 Bohr mag/cell iteration # 6 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.43E-03, avg # of iterations = 3.0 negative rho (up, down): 2.424E+02 2.895E-01 total cpu time spent up to now is 13042.8 secs total energy = -19564.25360599 Ry Harris-Foulkes estimate = -19976.82789023 Ry estimated scf accuracy < 11341.34216143 Ry total magnetization = 84.11 Bohr mag/cell absolute magnetization = 270.12 Bohr mag/cell iteration # 7 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.43E-03, avg # of iterations = 4.0 negative rho (up, down): 1.819E+02 4.811E-01 total cpu time spent up to now is 15427.7 secs total energy = -19735.99229680 Ry Harris-Foulkes estimate = -20482.56799220 Ry estimated scf accuracy < 51813.42345684 Ry total magnetization = -71.79 Bohr mag/cell absolute magnetization = 678.04 Bohr mag/cell iteration # 8 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.43E-03, avg # of iterations = 5.8 negative rho (up, down): 8.134E+01 5.412E-01 total cpu time spent up to now is 17533.9 secs total energy = -19614.04383775 Ry Harris-Foulkes estimate = -19893.44937924 Ry estimated scf accuracy < 38794.23538592 Ry total magnetization = 51.71 Bohr mag/cell absolute magnetization = 558.28 Bohr mag/cell iteration # 9 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.43E-03, avg # of iterations = 5.3 negative rho (up, down): 1.268E+02 5.208E-01 total cpu time spent up to now is 19481.0 secs total energy = -19559.21347235 Ry Harris-Foulkes estimate = -19680.02319231 Ry estimated scf accuracy < 45558.82804260 Ry total magnetization = 75.27 Bohr mag/cell absolute magnetization = 578.19 Bohr mag/cell iteration # 10 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.43E-03, avg # of iterations = 4.0 negative rho (up, down): 6.665E+01 6.616E-01 total cpu time spent up to now is 22428.9 secs total energy = -18919.17299558 Ry Harris-Foulkes estimate = -19819.87762942 Ry estimated scf accuracy < 63727.35475941 Ry total magnetization = 31.37 Bohr mag/cell absolute magnetization = 1181.66 Bohr mag/cell iteration # 11 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.43E-03, avg # of iterations = 4.1 negative rho (up, down): 1.136E+02 6.901E-01 total cpu time spent up to now is 24517.8 secs total energy = -19634.17028276 Ry Harris-Foulkes estimate = -19031.19847923 Ry estimated scf accuracy < 64360.30104231 Ry total magnetization = 35.09 Bohr mag/cell absolute magnetization = 1325.98 Bohr mag/cell iteration # 12 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.43E-03, avg # of iterations = 14.1 negative rho (up, down): 1.118E+03 5.818E-01 total cpu time spent up to now is 35211.6 secs total energy = -16811.96170242 Ry Harris-Foulkes estimate = -31427.72768173 Ry estimated scf accuracy < 286046.50314348 Ry total magnetization = 16.56 Bohr mag/cell absolute magnetization = 3545.94 Bohr mag/cell iteration # 13 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged ethr = 3.43E-03, avg # of iterations = 20.6 negative rho (up, down): 1.575E+03 7.108E-01 total cpu time spent up to now is 49203.9 secs total energy = -22910.47366003 Ry Harris-Foulkes estimate = -36583.02271005 Ry estimated scf accuracy < 682009.31676692 Ry total magnetization = 22.60 Bohr mag/cell absolute magnetization = 6672.27 Bohr mag/cell iteration # 14 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.43E-03, avg # of iterations = 11.5 negative rho (up, down): 1.940E+03 7.251E-01 total cpu time spent up to now is 57434.0 secs total energy = -22031.03006916 Ry Harris-Foulkes estimate = -38120.34198794 Ry estimated scf accuracy < 1063461.26033110 Ry total magnetization = -10.26 Bohr mag/cell absolute magnetization = 7735.07 Bohr mag/cell iteration # 15 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.43E-03, avg # of iterations = 10.7 negative rho (up, down): 1.912E+03 7.917E-01 total cpu time spent up to now is 63830.5 secs total energy = -31905.26965652 Ry Harris-Foulkes estimate = -31592.42155450 Ry estimated scf accuracy < 849807.58401202 Ry total magnetization = 9.82 Bohr mag/cell absolute magnetization = 10644.19 Bohr mag/cell iteration # 16 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.43E-03, avg # of iterations = 12.5 negative rho (up, down): 2.317E+03 7.818E-01 total cpu time spent up to now is 72953.3 secs total energy = -34047.69053948 Ry Harris-Foulkes estimate = -58075.77800173 Ry estimated scf accuracy < 1084804.05440329 Ry total magnetization = -5.39 Bohr mag/cell absolute magnetization = 12507.88 Bohr mag/cell iteration # 17 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.43E-03, avg # of iterations = 12.5 negative rho (up, down): 3.761E+03 7.104E-01 total cpu time spent up to now is 80452.8 secs total energy = -30003.31224183 Ry Harris-Foulkes estimate = -73826.06898062 Ry estimated scf accuracy < 1897629.16945367 Ry total magnetization = 15.71 Bohr mag/cell absolute magnetization = 13605.87 Bohr mag/cell iteration # 18 ecut= 50.00 Ry beta= 0.70