Program PWSCF v.6.4.1 starts on 7Jan2021 at 23: 2:59 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 8 processor cores Number of MPI processes: 1 Threads/MPI process: 8 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 = 17 number of atomic types = 2 number of electrons = 229.00 number of Kohn-Sham states= 138 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 16 Sym. Ops., with inversion, found (12 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(13) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) point group D_4h(4/mmm) there are 10 classes the character table: E 2C4 C2 2C2' 2C2'' i 2S4 s_h 2s_v 2s_d A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 A_2g 1.00 1.00 1.00 -1.00 -1.00 1.00 1.00 1.00 -1.00 -1.00 B_1g 1.00 -1.00 1.00 1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 B_2g 1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 1.00 -1.00 1.00 E_g 2.00 0.00 -2.00 0.00 0.00 2.00 0.00 -2.00 0.00 0.00 A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 A_2u 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 1.00 1.00 B_1u 1.00 -1.00 1.00 1.00 -1.00 -1.00 1.00 -1.00 -1.00 1.00 B_2u 1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 -1.00 E_u 2.00 0.00 -2.00 0.00 0.00 -2.00 0.00 2.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] C2 2 180 deg rotation - cart. axis [0,0,1] 2C2' 3 4 180 deg rotation - cart. axis [0,1,0] 2C2'' 5 6 180 deg rotation - cart. axis [1,1,0] i 9 inversion 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] s_h 10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v 11 12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d 13 14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes site n. atom positions (alat units) 1 W tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 W tau( 2) = ( 0.2500004 0.2500004 0.2500004 ) 3 N tau( 3) = ( 0.2500000 0.2500000 0.0000000 ) 4 W tau( 4) = ( 0.0000000 0.0000000 0.5000000 ) 5 W tau( 5) = ( 0.2500004 0.2500004 0.7499996 ) 6 W tau( 6) = ( 0.0000000 0.5000000 0.0000000 ) 7 W tau( 7) = ( 0.2500004 0.7499996 0.2500004 ) 8 W tau( 8) = ( 0.0000000 0.5000000 0.5000000 ) 9 W tau( 9) = ( 0.2500004 0.7499996 0.7499996 ) 10 W tau( 10) = ( 0.5000000 0.0000000 0.0000000 ) 11 W tau( 11) = ( 0.7499996 0.2500004 0.2500004 ) 12 W tau( 12) = ( 0.5000000 0.0000000 0.5000000 ) 13 W tau( 13) = ( 0.7499996 0.2500004 0.7499996 ) 14 W tau( 14) = ( 0.5000000 0.5000000 0.0000000 ) 15 W tau( 15) = ( 0.7499996 0.7499996 0.2500004 ) 16 W tau( 16) = ( 0.5000000 0.5000000 0.5000000 ) 17 W tau( 17) = ( 0.7499996 0.7499996 0.7499996 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 W tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 W tau( 2) = ( 0.2500004 0.2500004 0.2500004 ) 3 N tau( 3) = ( 0.2500000 0.2500000 0.0000000 ) 4 W tau( 4) = ( 0.0000000 0.0000000 0.5000000 ) 5 W tau( 5) = ( 0.2500004 0.2500004 0.7499996 ) 6 W tau( 6) = ( 0.0000000 0.5000000 0.0000000 ) 7 W tau( 7) = ( 0.2500004 0.7499996 0.2500004 ) 8 W tau( 8) = ( 0.0000000 0.5000000 0.5000000 ) 9 W tau( 9) = ( 0.2500004 0.7499996 0.7499996 ) 10 W tau( 10) = ( 0.5000000 0.0000000 0.0000000 ) 11 W tau( 11) = ( 0.7499996 0.2500004 0.2500004 ) 12 W tau( 12) = ( 0.5000000 0.0000000 0.5000000 ) 13 W tau( 13) = ( 0.7499996 0.2500004 0.7499996 ) 14 W tau( 14) = ( 0.5000000 0.5000000 0.0000000 ) 15 W tau( 15) = ( 0.7499996 0.7499996 0.2500004 ) 16 W tau( 16) = ( 0.5000000 0.5000000 0.5000000 ) 17 W tau( 17) = ( 0.7499996 0.7499996 0.7499996 ) number of k points= 40 Marzari-Vanderbilt smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0156250 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 = 0.0312500 k( 6) = ( 0.0625000 0.1875000 0.3125000), wk = 0.0312500 k( 7) = ( 0.0625000 0.1875000 0.4375000), wk = 0.0312500 k( 8) = ( 0.0625000 0.3125000 0.3125000), wk = 0.0312500 k( 9) = ( 0.0625000 0.3125000 0.4375000), wk = 0.0312500 k( 10) = ( 0.0625000 0.4375000 0.4375000), wk = 0.0312500 k( 11) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0156250 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 = 0.0312500 k( 15) = ( 0.1875000 0.3125000 0.4375000), wk = 0.0312500 k( 16) = ( 0.1875000 0.4375000 0.4375000), wk = 0.0312500 k( 17) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0156250 k( 18) = ( 0.3125000 0.3125000 0.4375000), wk = 0.0156250 k( 19) = ( 0.3125000 0.4375000 0.4375000), wk = 0.0312500 k( 20) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0156250 k( 21) = ( 0.0625000 0.1875000 0.0625000), wk = 0.0312500 k( 22) = ( 0.0625000 0.3125000 0.0625000), wk = 0.0312500 k( 23) = ( 0.0625000 0.4375000 0.0625000), wk = 0.0312500 k( 24) = ( 0.1875000 0.1875000 0.0625000), wk = 0.0156250 k( 25) = ( 0.1875000 0.3125000 0.0625000), wk = 0.0312500 k( 26) = ( 0.3125000 0.0625000 0.1875000), wk = 0.0312500 k( 27) = ( 0.1875000 0.4375000 0.0625000), wk = 0.0312500 k( 28) = ( 0.4375000 0.0625000 0.1875000), wk = 0.0312500 k( 29) = ( 0.3125000 0.3125000 0.0625000), wk = 0.0156250 k( 30) = ( 0.3125000 0.4375000 0.0625000), wk = 0.0312500 k( 31) = ( 0.4375000 0.0625000 0.3125000), wk = 0.0312500 k( 32) = ( 0.4375000 0.4375000 0.0625000), wk = 0.0156250 k( 33) = ( 0.1875000 0.3125000 0.1875000), wk = 0.0312500 k( 34) = ( 0.1875000 0.4375000 0.1875000), wk = 0.0312500 k( 35) = ( 0.3125000 0.3125000 0.1875000), wk = 0.0156250 k( 36) = ( 0.3125000 0.4375000 0.1875000), wk = 0.0312500 k( 37) = ( 0.4375000 0.1875000 0.3125000), wk = 0.0312500 k( 38) = ( 0.4375000 0.4375000 0.1875000), wk = 0.0156250 k( 39) = ( 0.3125000 0.4375000 0.3125000), wk = 0.0312500 k( 40) = ( 0.4375000 0.4375000 0.3125000), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0156250 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 = 0.0312500 k( 6) = ( 0.0625000 0.1875000 0.3125000), wk = 0.0312500 k( 7) = ( 0.0625000 0.1875000 0.4375000), wk = 0.0312500 k( 8) = ( 0.0625000 0.3125000 0.3125000), wk = 0.0312500 k( 9) = ( 0.0625000 0.3125000 0.4375000), wk = 0.0312500 k( 10) = ( 0.0625000 0.4375000 0.4375000), wk = 0.0312500 k( 11) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0156250 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 = 0.0312500 k( 15) = ( 0.1875000 0.3125000 0.4375000), wk = 0.0312500 k( 16) = ( 0.1875000 0.4375000 0.4375000), wk = 0.0312500 k( 17) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0156250 k( 18) = ( 0.3125000 0.3125000 0.4375000), wk = 0.0156250 k( 19) = ( 0.3125000 0.4375000 0.4375000), wk = 0.0312500 k( 20) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0156250 k( 21) = ( 0.0625000 0.1875000 0.0625000), wk = 0.0312500 k( 22) = ( 0.0625000 0.3125000 0.0625000), wk = 0.0312500 k( 23) = ( 0.0625000 0.4375000 0.0625000), wk = 0.0312500 k( 24) = ( 0.1875000 0.1875000 0.0625000), wk = 0.0156250 k( 25) = ( 0.1875000 0.3125000 0.0625000), wk = 0.0312500 k( 26) = ( 0.3125000 0.0625000 0.1875000), wk = 0.0312500 k( 27) = ( 0.1875000 0.4375000 0.0625000), wk = 0.0312500 k( 28) = ( 0.4375000 0.0625000 0.1875000), wk = 0.0312500 k( 29) = ( 0.3125000 0.3125000 0.0625000), wk = 0.0156250 k( 30) = ( 0.3125000 0.4375000 0.0625000), wk = 0.0312500 k( 31) = ( 0.4375000 0.0625000 0.3125000), wk = 0.0312500 k( 32) = ( 0.4375000 0.4375000 0.0625000), wk = 0.0156250 k( 33) = ( 0.1875000 0.3125000 0.1875000), wk = 0.0312500 k( 34) = ( 0.1875000 0.4375000 0.1875000), wk = 0.0312500 k( 35) = ( 0.3125000 0.3125000 0.1875000), wk = 0.0156250 k( 36) = ( 0.3125000 0.4375000 0.1875000), wk = 0.0312500 k( 37) = ( 0.4375000 0.1875000 0.3125000), wk = 0.0312500 k( 38) = ( 0.4375000 0.4375000 0.1875000), wk = 0.0156250 k( 39) = ( 0.3125000 0.4375000 0.3125000), wk = 0.0312500 k( 40) = ( 0.4375000 0.4375000 0.3125000), wk = 0.0156250 Dense grid: 327133 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 82663 G-vectors FFT dimensions: ( 60, 60, 60) Dynamical RAM for wfc: 21.78 MB Dynamical RAM for wfc (w. buffer): 1764.13 MB Dynamical RAM for str. fact: 9.98 MB Dynamical RAM for local pot: 0.00 MB Dynamical RAM for nlocal pot: 46.72 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): 13.95 MB Dynamical RAM for : 0.62 MB Dynamical RAM for psi: 87.12 MB Dynamical RAM for hpsi: 87.12 MB Dynamical RAM for spsi: 87.12 MB Dynamical RAM for wfcinit/wfcrot: 67.95 MB Dynamical RAM for addusdens: 1013.31 MB Dynamical RAM for addusforce: 1178.16 MB Dynamical RAM for addusstress: 1010.81 MB Estimated static dynamical RAM per process > 2.09 GB Estimated max dynamical RAM per process > 3.24 GB Generating pointlists ... new r_m : 0.1031 (alat units) 1.2385 (a.u.) for type 1 new r_m : 0.1031 (alat units) 1.2385 (a.u.) for type 2 Initial potential from superposition of free atoms starting charge 228.99108, renormalised to 229.00000 Starting wfcs are 212 randomized atomic wfcs total cpu time spent up to now is 98.2 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): 1.622E-01 0.000E+00 total cpu time spent up to now is 239.0 secs total energy = -2543.16078577 Ry Harris-Foulkes estimate = -2536.24050945 Ry estimated scf accuracy < 8.73366496 Ry total magnetization = 27.68 Bohr mag/cell absolute magnetization = 27.94 Bohr mag/cell iteration # 2 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 3.0 negative rho (up, down): 2.430E-01 0.000E+00 total cpu time spent up to now is 379.2 secs total energy = -2542.50822181 Ry Harris-Foulkes estimate = -2546.03546737 Ry estimated scf accuracy < 18.85218765 Ry total magnetization = 9.20 Bohr mag/cell absolute magnetization = 12.05 Bohr mag/cell iteration # 3 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 3.5 negative rho (up, down): 5.202E+01 3.422E-01 total cpu time spent up to now is 544.4 secs total energy = -2499.56093382 Ry Harris-Foulkes estimate = -2556.72944330 Ry estimated scf accuracy < 4177.61425233 Ry total magnetization = 6.58 Bohr mag/cell absolute magnetization = 133.34 Bohr mag/cell iteration # 4 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 4.5 negative rho (up, down): 1.089E+02 5.651E-01 total cpu time spent up to now is 767.9 secs total energy = -2197.78852087 Ry Harris-Foulkes estimate = -2560.40672518 Ry estimated scf accuracy < 27615.60213160 Ry total magnetization = -3.88 Bohr mag/cell absolute magnetization = 249.96 Bohr mag/cell iteration # 5 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 5.2 negative rho (up, down): 6.028E+01 7.475E-01 total cpu time spent up to now is 985.6 secs total energy = -2114.48748984 Ry Harris-Foulkes estimate = -2460.95860182 Ry estimated scf accuracy < 15146.29418134 Ry total magnetization = 11.34 Bohr mag/cell absolute magnetization = 276.85 Bohr mag/cell iteration # 6 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 5.4 negative rho (up, down): 3.918E+01 7.892E-01 total cpu time spent up to now is 1250.1 secs total energy = -2071.77315475 Ry Harris-Foulkes estimate = -2212.48281385 Ry estimated scf accuracy < 16989.08236592 Ry total magnetization = -4.96 Bohr mag/cell absolute magnetization = 320.53 Bohr mag/cell iteration # 7 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 4.0 negative rho (up, down): 5.424E+01 8.623E-01 total cpu time spent up to now is 1552.6 secs total energy = -1739.53929827 Ry Harris-Foulkes estimate = -2221.50921345 Ry estimated scf accuracy < 39997.45567785 Ry total magnetization = 13.91 Bohr mag/cell absolute magnetization = 814.65 Bohr mag/cell iteration # 8 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 4.1 negative rho (up, down): 4.326E+01 8.609E-01 total cpu time spent up to now is 1803.6 secs total energy = -1769.11820865 Ry Harris-Foulkes estimate = -1811.28914672 Ry estimated scf accuracy < 43296.57071124 Ry total magnetization = -10.08 Bohr mag/cell absolute magnetization = 1041.21 Bohr mag/cell iteration # 9 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 4.0 negative rho (up, down): 4.229E+01 8.740E-01 total cpu time spent up to now is 2061.3 secs total energy = -1710.72671127 Ry Harris-Foulkes estimate = -1834.79972966 Ry estimated scf accuracy < 51551.81081991 Ry total magnetization = -1.44 Bohr mag/cell absolute magnetization = 1131.67 Bohr mag/cell iteration # 10 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 4.1 negative rho (up, down): 3.269E+01 8.726E-01 total cpu time spent up to now is 2291.7 secs total energy = -1731.29173754 Ry Harris-Foulkes estimate = -1747.09984946 Ry estimated scf accuracy < 51114.03243250 Ry total magnetization = -5.98 Bohr mag/cell absolute magnetization = 1139.19 Bohr mag/cell iteration # 11 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 4.0 negative rho (up, down): 1.018E+02 8.670E-01 total cpu time spent up to now is 2542.0 secs total energy = -2716.47923117 Ry Harris-Foulkes estimate = -1816.50782135 Ry estimated scf accuracy < 54536.47875109 Ry total magnetization = -0.88 Bohr mag/cell absolute magnetization = 1143.49 Bohr mag/cell iteration # 12 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 9.2 negative rho (up, down): 3.879E+02 6.554E-01 total cpu time spent up to now is 2984.1 secs total energy = 4543.41465723 Ry Harris-Foulkes estimate = -7781.29254376 Ry estimated scf accuracy < 139043.80692299 Ry total magnetization = 2.99 Bohr mag/cell absolute magnetization = 1007.76 Bohr mag/cell iteration # 13 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 9.2 negative rho (up, down): 5.935E+02 3.976E-01 total cpu time spent up to now is 3589.1 secs total energy = -2519.59186243 Ry Harris-Foulkes estimate = -15758.33403391 Ry estimated scf accuracy < 189389.57025099 Ry total magnetization = 3.58 Bohr mag/cell absolute magnetization = 581.13 Bohr mag/cell iteration # 14 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 10.3 negative rho (up, down): 8.068E+02 3.568E-01 total cpu time spent up to now is 4140.6 secs total energy = -1594.29591661 Ry Harris-Foulkes estimate = -11094.04552348 Ry estimated scf accuracy < 148877.58890074 Ry total magnetization = 4.07 Bohr mag/cell absolute magnetization = 1287.20 Bohr mag/cell iteration # 15 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 8.1 negative rho (up, down): 1.047E+03 4.275E-01 total cpu time spent up to now is 4665.6 secs total energy = -3277.50554778 Ry Harris-Foulkes estimate = -6690.93473972 Ry estimated scf accuracy < 152245.85674376 Ry total magnetization = -5.26 Bohr mag/cell absolute magnetization = 2014.63 Bohr mag/cell iteration # 16 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 8.7 negative rho (up, down): 7.641E+02 3.753E-01 total cpu time spent up to now is 5076.5 secs total energy = 1913.56910693 Ry Harris-Foulkes estimate = -12787.45970129 Ry estimated scf accuracy < 319401.96397778 Ry total magnetization = -3.44 Bohr mag/cell absolute magnetization = 1523.91 Bohr mag/cell iteration # 17 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 7.8 negative rho (up, down): 6.305E+02 2.932E-01 total cpu time spent up to now is 5520.5 secs total energy = -6734.43707924 Ry Harris-Foulkes estimate = -24995.97760015 Ry estimated scf accuracy < 337910.47135744 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 1767.61 Bohr mag/cell iteration # 18 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 8.0 negative rho (up, down): 6.285E+02 3.096E-01 total cpu time spent up to now is 5926.7 secs total energy = -12984.08152843 Ry Harris-Foulkes estimate = -13398.13273910 Ry estimated scf accuracy < 303889.65203250 Ry total magnetization = -3.50 Bohr mag/cell absolute magnetization = 2135.31 Bohr mag/cell iteration # 19 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 7.4 negative rho (up, down): 6.930E+02 3.022E-01 total cpu time spent up to now is 6287.5 secs total energy = -14880.35485323 Ry Harris-Foulkes estimate = -13229.93556954 Ry estimated scf accuracy < 302052.68596125 Ry total magnetization = -1.40 Bohr mag/cell absolute magnetization = 2000.55 Bohr mag/cell iteration # 20 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 8.5 negative rho (up, down): 6.102E+02 2.852E-01 total cpu time spent up to now is 6736.2 secs total energy = 3622.60669255 Ry Harris-Foulkes estimate = -23454.51619967 Ry estimated scf accuracy < 294096.82702579 Ry total magnetization = -15.14 Bohr mag/cell absolute magnetization = 1091.56 Bohr mag/cell iteration # 21 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 9.4 negative rho (up, down): 7.131E+02 2.953E-01 total cpu time spent up to now is 7259.5 secs total energy = 43622.10416856 Ry Harris-Foulkes estimate = -24450.20904006 Ry estimated scf accuracy < 328984.94871312 Ry total magnetization = -2.00 Bohr mag/cell absolute magnetization = 498.99 Bohr mag/cell iteration # 22 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 9.5 negative rho (up, down): 5.463E+02 2.084E-01 total cpu time spent up to now is 7790.8 secs total energy = -6263.14423809 Ry Harris-Foulkes estimate = -58791.71549637 Ry estimated scf accuracy < 388828.70996353 Ry total magnetization = -3.47 Bohr mag/cell absolute magnetization = 245.94 Bohr mag/cell iteration # 23 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 8.1 negative rho (up, down): 2.705E+02 6.537E-01 total cpu time spent up to now is 8203.9 secs total energy = -6947.51539463 Ry Harris-Foulkes estimate = -12895.50368391 Ry estimated scf accuracy < 265997.80375264 Ry total magnetization = -15.08 Bohr mag/cell absolute magnetization = 1736.28 Bohr mag/cell iteration # 24 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 8.1 negative rho (up, down): 5.891E+02 5.213E-01 total cpu time spent up to now is 8580.2 secs total energy = -9998.62528286 Ry Harris-Foulkes estimate = -17305.80506832 Ry estimated scf accuracy < 274327.99205758 Ry total magnetization = -8.19 Bohr mag/cell absolute magnetization = 1360.24 Bohr mag/cell iteration # 25 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 5.0 negative rho (up, down): 5.623E+02 6.337E-01 total cpu time spent up to now is 8838.7 secs total energy = -12420.71728733 Ry Harris-Foulkes estimate = -12370.59259608 Ry estimated scf accuracy < 228062.26208763 Ry total magnetization = 9.06 Bohr mag/cell absolute magnetization = 2743.31 Bohr mag/cell iteration # 26 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 5.0 negative rho (up, down): 4.983E+02 4.029E-01 total cpu time spent up to now is 9086.0 secs total energy = -8716.90448609 Ry Harris-Foulkes estimate = -14404.85758761 Ry estimated scf accuracy < 324413.27350743 Ry total magnetization = -2.67 Bohr mag/cell absolute magnetization = 1568.33 Bohr mag/cell iteration # 27 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 6.0 negative rho (up, down): 2.750E+02 3.980E-01 total cpu time spent up to now is 9371.2 secs total energy = 5822.12062424 Ry Harris-Foulkes estimate = -18324.53635971 Ry estimated scf accuracy < 386613.64066639 Ry total magnetization = 7.79 Bohr mag/cell absolute magnetization = 276.44 Bohr mag/cell iteration # 28 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 5.8 negative rho (up, down): 5.625E+02 5.392E-01 total cpu time spent up to now is 9663.6 secs total energy = -4277.30385320 Ry Harris-Foulkes estimate = -12810.03895217 Ry estimated scf accuracy < 277049.53077865 Ry total magnetization = 0.26 Bohr mag/cell absolute magnetization = 1399.50 Bohr mag/cell iteration # 29 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 4.9 negative rho (up, down): 9.022E+02 4.832E-01 total cpu time spent up to now is 9926.3 secs total energy = 144.68402429 Ry Harris-Foulkes estimate = -6206.81646632 Ry estimated scf accuracy < 214309.95282249 Ry total magnetization = 2.39 Bohr mag/cell absolute magnetization = 1599.55 Bohr mag/cell iteration # 30 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 5.5 negative rho (up, down): 3.885E+02 6.093E-01 total cpu time spent up to now is 10228.0 secs total energy = 8733.42112697 Ry Harris-Foulkes estimate = -59094.69855484 Ry estimated scf accuracy < 419577.49450629 Ry total magnetization = 7.00 Bohr mag/cell absolute magnetization = 284.20 Bohr mag/cell iteration # 31 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 8.4 negative rho (up, down): 7.063E+02 1.289E-01 total cpu time spent up to now is 10577.4 secs total energy = -6131.27365753 Ry Harris-Foulkes estimate = -68441.89209563 Ry estimated scf accuracy < 366430.01024675 Ry total magnetization = -9.91 Bohr mag/cell absolute magnetization = 343.09 Bohr mag/cell iteration # 32 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 9.1 negative rho (up, down): 4.828E+02 4.102E-01 total cpu time spent up to now is 10914.4 secs total energy = -11951.73515707 Ry Harris-Foulkes estimate = -21099.85208223 Ry estimated scf accuracy < 286440.38942895 Ry total magnetization = -0.23 Bohr mag/cell absolute magnetization = 2084.67 Bohr mag/cell iteration # 33 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 5.1 negative rho (up, down): 7.583E+02 2.735E-01 total cpu time spent up to now is 11172.5 secs total energy = -8511.97325669 Ry Harris-Foulkes estimate = -12947.66010624 Ry estimated scf accuracy < 216975.34329496 Ry total magnetization = -13.88 Bohr mag/cell absolute magnetization = 1865.20 Bohr mag/cell iteration # 34 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 5.0 negative rho (up, down): 7.719E+02 4.389E-01 total cpu time spent up to now is 11428.7 secs total energy = -11191.43153809 Ry Harris-Foulkes estimate = -12166.59168834 Ry estimated scf accuracy < 207488.02099845 Ry total magnetization = 0.36 Bohr mag/cell absolute magnetization = 2288.81 Bohr mag/cell iteration # 35 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 5.0 negative rho (up, down): 7.796E+02 2.926E-01 total cpu time spent up to now is 11672.4 secs total energy = 8096.51635824 Ry Harris-Foulkes estimate = -13161.77651158 Ry estimated scf accuracy < 256882.03452787 Ry total magnetization = -6.28 Bohr mag/cell absolute magnetization = 2218.44 Bohr mag/cell iteration # 36 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 6.1 negative rho (up, down): 3.882E+02 4.854E-01 total cpu time spent up to now is 11971.3 secs total energy = 22944.52719079 Ry Harris-Foulkes estimate = -40339.72193303 Ry estimated scf accuracy < 416421.71078237 Ry total magnetization = -0.28 Bohr mag/cell absolute magnetization = 161.97 Bohr mag/cell iteration # 37 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 8.7 negative rho (up, down): 2.954E+02 4.802E-01 total cpu time spent up to now is 12315.0 secs total energy = 142.91543208 Ry Harris-Foulkes estimate = -86962.84980950 Ry estimated scf accuracy < 489084.84664355 Ry total magnetization = 1.04 Bohr mag/cell absolute magnetization = 35.41 Bohr mag/cell iteration # 38 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 6.2 negative rho (up, down): 9.846E+02 3.318E-01 total cpu time spent up to now is 12616.8 secs total energy = -4599.23020239 Ry Harris-Foulkes estimate = -16715.20014687 Ry estimated scf accuracy < 248794.70126437 Ry total magnetization = -3.00 Bohr mag/cell absolute magnetization = 1371.19 Bohr mag/cell iteration # 39 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 6.2 negative rho (up, down): 9.327E+02 2.894E-01 total cpu time spent up to now is 12902.3 secs total energy = -6304.69007723 Ry Harris-Foulkes estimate = -19166.24687625 Ry estimated scf accuracy < 253050.60929644 Ry total magnetization = 4.17 Bohr mag/cell absolute magnetization = 1598.99 Bohr mag/cell iteration # 40 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 6.7 negative rho (up, down): 3.340E+02 2.633E-01 total cpu time spent up to now is 13197.2 secs total energy = 2241.00854047 Ry Harris-Foulkes estimate = -24448.79891070 Ry estimated scf accuracy < 418022.82599585 Ry total magnetization = -1.00 Bohr mag/cell absolute magnetization = 91.08 Bohr mag/cell iteration # 41 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 5.6 negative rho (up, down): 8.755E+02 4.216E-01 total cpu time spent up to now is 13483.1 secs total energy = -9771.79851340 Ry Harris-Foulkes estimate = -10222.91991360 Ry estimated scf accuracy < 209068.68257189 Ry total magnetization = -1.28 Bohr mag/cell absolute magnetization = 2439.91 Bohr mag/cell iteration # 42 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 5.0 negative rho (up, down): 7.107E+02 3.649E-01 total cpu time spent up to now is 13728.3 secs total energy = -3875.74432561 Ry Harris-Foulkes estimate = -11620.86168288 Ry estimated scf accuracy < 261810.50237959 Ry total magnetization = -3.01 Bohr mag/cell absolute magnetization = 1843.94 Bohr mag/cell iteration # 43 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 5.5 negative rho (up, down): 5.975E+02 4.280E-01 total cpu time spent up to now is 13995.4 secs total energy = -7163.90538101 Ry Harris-Foulkes estimate = -8699.21387077 Ry estimated scf accuracy < 189102.04912849 Ry total magnetization = -1.82 Bohr mag/cell absolute magnetization = 2906.19 Bohr mag/cell iteration # 44 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 5.2 negative rho (up, down): 6.231E+02 3.374E-01 total cpu time spent up to now is 14238.7 secs total energy = -8332.26097478 Ry Harris-Foulkes estimate = -9110.10085631 Ry estimated scf accuracy < 205633.30680461 Ry total magnetization = -3.51 Bohr mag/cell absolute magnetization = 2791.96 Bohr mag/cell iteration # 45 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 6.1 negative rho (up, down): 5.023E+02 5.971E-01 total cpu time spent up to now is 14533.3 secs total energy = 49351.32371262 Ry Harris-Foulkes estimate = -33996.93771410 Ry estimated scf accuracy < 384931.28858065 Ry total magnetization = -6.06 Bohr mag/cell absolute magnetization = 413.74 Bohr mag/cell iteration # 46 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 6.0 negative rho (up, down): 1.987E+02 6.143E-01 total cpu time spent up to now is 14854.1 secs total energy = -14836.13394325 Ry Harris-Foulkes estimate = -133259.17592764 Ry estimated scf accuracy < 558128.62332954 Ry total magnetization = 4.37 Bohr mag/cell absolute magnetization = 26.63 Bohr mag/cell iteration # 47 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 7.1 negative rho (up, down): 2.130E+02 4.998E-01 total cpu time spent up to now is 15155.1 secs total energy = -2183.38222424 Ry Harris-Foulkes estimate = -37853.27670529 Ry estimated scf accuracy < 379527.91085165 Ry total magnetization = 1.51 Bohr mag/cell absolute magnetization = 942.52 Bohr mag/cell iteration # 48 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 6.3 negative rho (up, down): 3.601E+02 3.695E-01 total cpu time spent up to now is 15445.1 secs total energy = -18137.43896365 Ry Harris-Foulkes estimate = -18930.82498394 Ry estimated scf accuracy < 365093.67125221 Ry total magnetization = -1.80 Bohr mag/cell absolute magnetization = 1073.43 Bohr mag/cell iteration # 49 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 4.6 negative rho (up, down): 6.896E+02 3.505E-01 total cpu time spent up to now is 15670.9 secs total energy = -3190.19957203 Ry Harris-Foulkes estimate = -18330.75691162 Ry estimated scf accuracy < 325244.85673170 Ry total magnetization = -7.41 Bohr mag/cell absolute magnetization = 1128.61 Bohr mag/cell iteration # 50 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 6.5 negative rho (up, down): 4.255E+02 3.594E-01 total cpu time spent up to now is 15983.0 secs total energy = -4427.70585871 Ry Harris-Foulkes estimate = -81662.10975568 Ry estimated scf accuracy < 445201.90634152 Ry total magnetization = -6.48 Bohr mag/cell absolute magnetization = 578.17 Bohr mag/cell iteration # 51 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 5.5 negative rho (up, down): 6.425E+02 4.686E-01 total cpu time spent up to now is 16270.7 secs total energy = -21854.78296764 Ry Harris-Foulkes estimate = -21381.18240006 Ry estimated scf accuracy < 300870.02179077 Ry total magnetization = 2.84 Bohr mag/cell absolute magnetization = 1672.19 Bohr mag/cell iteration # 52 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 5.3 negative rho (up, down): 5.490E+02 2.040E-01 total cpu time spent up to now is 16546.3 secs total energy = -12218.16402605 Ry Harris-Foulkes estimate = -33701.39122314 Ry estimated scf accuracy < 330381.19390318 Ry total magnetization = 1.37 Bohr mag/cell absolute magnetization = 1326.99 Bohr mag/cell iteration # 53 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 5.1 negative rho (up, down): 7.302E+02 1.962E-01 total cpu time spent up to now is 16808.4 secs total energy = 3885.82899132 Ry Harris-Foulkes estimate = -17327.42172141 Ry estimated scf accuracy < 288899.12446468 Ry total magnetization = 4.01 Bohr mag/cell absolute magnetization = 785.08 Bohr mag/cell iteration # 54 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 6.5 negative rho (up, down): 7.774E+02 3.604E-01 total cpu time spent up to now is 17094.0 secs total energy = 21152.97134086 Ry Harris-Foulkes estimate = -15076.24481293 Ry estimated scf accuracy < 190855.39471652 Ry total magnetization = -2.96 Bohr mag/cell absolute magnetization = 2213.20 Bohr mag/cell iteration # 55 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 5.6 negative rho (up, down): 8.036E+02 2.135E-01 total cpu time spent up to now is 17395.5 secs total energy = 1162.27060970 Ry Harris-Foulkes estimate = -76873.75525025 Ry estimated scf accuracy < 317178.75291795 Ry total magnetization = -7.50 Bohr mag/cell absolute magnetization = 423.76 Bohr mag/cell iteration # 56 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 7.1 negative rho (up, down): 1.479E+03 1.234E-01 total cpu time spent up to now is 17712.7 secs total energy = 7584.08371855 Ry Harris-Foulkes estimate = -21340.54913940 Ry estimated scf accuracy < 190774.62712223 Ry total magnetization = 3.14 Bohr mag/cell absolute magnetization = 898.52 Bohr mag/cell iteration # 57 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 6.1 negative rho (up, down): 6.771E+02 2.683E-01 total cpu time spent up to now is 18022.1 secs total energy = 3824.89462158 Ry Harris-Foulkes estimate = -65048.35328138 Ry estimated scf accuracy < 435724.68449893 Ry total magnetization = 3.19 Bohr mag/cell absolute magnetization = 230.28 Bohr mag/cell iteration # 58 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 5.9 negative rho (up, down): 9.908E+02 2.415E-01 total cpu time spent up to now is 18322.3 secs total energy = -6926.45684938 Ry Harris-Foulkes estimate = -11776.37384433 Ry estimated scf accuracy < 191008.38010552 Ry total magnetization = 1.80 Bohr mag/cell absolute magnetization = 2648.09 Bohr mag/cell iteration # 59 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 5.8 negative rho (up, down): 3.542E+02 4.716E-01 total cpu time spent up to now is 18573.9 secs total energy = -9264.80087501 Ry Harris-Foulkes estimate = -10752.58239496 Ry estimated scf accuracy < 290725.93568250 Ry total magnetization = 4.03 Bohr mag/cell absolute magnetization = 2623.19 Bohr mag/cell iteration # 60 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 5.5 negative rho (up, down): 4.046E+02 4.651E-01 total cpu time spent up to now is 18849.1 secs total energy = 4706.43688888 Ry Harris-Foulkes estimate = -22708.90314712 Ry estimated scf accuracy < 360972.47707295 Ry total magnetization = -4.26 Bohr mag/cell absolute magnetization = 744.67 Bohr mag/cell iteration # 61 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 6.0 negative rho (up, down): 3.759E+02 5.486E-01 total cpu time spent up to now is 19166.1 secs total energy = -9080.77661351 Ry Harris-Foulkes estimate = -9671.86626000 Ry estimated scf accuracy < 249765.73383708 Ry total magnetization = -0.98 Bohr mag/cell absolute magnetization = 3102.35 Bohr mag/cell iteration # 62 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 4.8 negative rho (up, down): 6.805E+02 4.131E-01 total cpu time spent up to now is 19417.2 secs total energy = -2364.89372669 Ry Harris-Foulkes estimate = -10445.35850605 Ry estimated scf accuracy < 290670.81884306 Ry total magnetization = -0.18 Bohr mag/cell absolute magnetization = 2364.00 Bohr mag/cell iteration # 63 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 5.7 negative rho (up, down): 4.181E+02 4.829E-01 total cpu time spent up to now is 19717.9 secs total energy = -191.14980718 Ry Harris-Foulkes estimate = -64560.76410427 Ry estimated scf accuracy < 423925.77789530 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 502.24 Bohr mag/cell iteration # 64 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 6.3 negative rho (up, down): 7.855E+02 2.413E-01 total cpu time spent up to now is 20015.0 secs total energy = 11883.63942845 Ry Harris-Foulkes estimate = -49021.97988652 Ry estimated scf accuracy < 380493.79271911 Ry total magnetization = 1.00 Bohr mag/cell absolute magnetization = 209.47 Bohr mag/cell iteration # 65 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 6.9 negative rho (up, down): 7.526E+02 2.404E-01 total cpu time spent up to now is 20326.8 secs total energy = -3045.39566669 Ry Harris-Foulkes estimate = -25649.26020407 Ry estimated scf accuracy < 299953.37103452 Ry total magnetization = -3.63 Bohr mag/cell absolute magnetization = 1322.25 Bohr mag/cell iteration # 66 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 5.6 negative rho (up, down): 1.001E+03 2.488E-01 total cpu time spent up to now is 20606.4 secs total energy = -5064.00943283 Ry Harris-Foulkes estimate = -13572.18939165 Ry estimated scf accuracy < 155404.91115275 Ry total magnetization = 4.53 Bohr mag/cell absolute magnetization = 1908.26 Bohr mag/cell iteration # 67 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 5.2 negative rho (up, down): 6.508E+02 2.597E-01 total cpu time spent up to now is 20887.0 secs total energy = 4682.25129751 Ry Harris-Foulkes estimate = -31753.78992155 Ry estimated scf accuracy < 328099.92921859 Ry total magnetization = -1.14 Bohr mag/cell absolute magnetization = 1133.79 Bohr mag/cell iteration # 68 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 6.1 negative rho (up, down): 7.959E+02 3.009E-01 total cpu time spent up to now is 21182.1 secs total energy = 1086.76899962 Ry Harris-Foulkes estimate = -14269.48639371 Ry estimated scf accuracy < 265511.79461674 Ry total magnetization = -10.92 Bohr mag/cell absolute magnetization = 1803.97 Bohr mag/cell iteration # 69 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 5.7 negative rho (up, down): 6.713E+02 3.415E-01 total cpu time spent up to now is 21462.3 secs total energy = 6096.87969759 Ry Harris-Foulkes estimate = -13614.09749934 Ry estimated scf accuracy < 256435.79269614 Ry total magnetization = 1.25 Bohr mag/cell absolute magnetization = 2465.92 Bohr mag/cell iteration # 70 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 5.0 negative rho (up, down): 2.681E+02 3.389E-01 total cpu time spent up to now is 21757.3 secs total energy = -2007.16880797 Ry Harris-Foulkes estimate = -79520.22282769 Ry estimated scf accuracy < 504951.59882432 Ry total magnetization = 3.04 Bohr mag/cell absolute magnetization = 45.87 Bohr mag/cell iteration # 71 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 5.2 negative rho (up, down): 7.258E+02 2.772E-01 total cpu time spent up to now is 22043.3 secs total energy = -8577.33771812 Ry Harris-Foulkes estimate = -10330.34980989 Ry estimated scf accuracy < 233211.70030132 Ry total magnetization = 2.34 Bohr mag/cell absolute magnetization = 2226.66 Bohr mag/cell iteration # 72 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 5.0 negative rho (up, down): 7.029E+02 3.163E-01 total cpu time spent up to now is 22294.1 secs total energy = 948.51493200 Ry Harris-Foulkes estimate = -10178.23314292 Ry estimated scf accuracy < 211009.44764125 Ry total magnetization = 3.40 Bohr mag/cell absolute magnetization = 1964.67 Bohr mag/cell iteration # 73 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 6.5 negative rho (up, down): 3.101E+02 5.021E-01 total cpu time spent up to now is 22585.4 secs total energy = -1704.77123566 Ry Harris-Foulkes estimate = -17152.02351850 Ry estimated scf accuracy < 352134.80915731 Ry total magnetization = -1.04 Bohr mag/cell absolute magnetization = 1516.57 Bohr mag/cell iteration # 74 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 5.8 negative rho (up, down): 2.374E+02 4.935E-01 total cpu time spent up to now is 22873.4 secs total energy = 5521.51442941 Ry Harris-Foulkes estimate = -33368.07742009 Ry estimated scf accuracy < 459576.54895902 Ry total magnetization = -1.28 Bohr mag/cell absolute magnetization = 79.91 Bohr mag/cell iteration # 75 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 5.5 negative rho (up, down): 9.160E+02 3.104E-01 total cpu time spent up to now is 23166.5 secs total energy = -1698.79157289 Ry Harris-Foulkes estimate = -9758.04262130 Ry estimated scf accuracy < 181272.75450600 Ry total magnetization = 6.98 Bohr mag/cell absolute magnetization = 2302.70 Bohr mag/cell iteration # 76 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 6.3 negative rho (up, down): 1.211E+03 1.703E-01 total cpu time spent up to now is 23439.3 secs total energy = -3951.37549184 Ry Harris-Foulkes estimate = -18339.26121791 Ry estimated scf accuracy < 178850.84225460 Ry total magnetization = 1.30 Bohr mag/cell absolute magnetization = 1413.96 Bohr mag/cell iteration # 77 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 5.0 negative rho (up, down): 4.354E+02 4.628E-01 total cpu time spent up to now is 23711.4 secs total energy = -3045.69022748 Ry Harris-Foulkes estimate = -15398.88093096 Ry estimated scf accuracy < 193741.86819220 Ry total magnetization = -1.60 Bohr mag/cell absolute magnetization = 2548.37 Bohr mag/cell iteration # 78 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 5.5 negative rho (up, down): 5.165E+02 3.632E-01 total cpu time spent up to now is 24005.9 secs total energy = 1194.15092597 Ry Harris-Foulkes estimate = -33551.82474865 Ry estimated scf accuracy < 379963.52720968 Ry total magnetization = -4.86 Bohr mag/cell absolute magnetization = 590.43 Bohr mag/cell iteration # 79 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 6.5 negative rho (up, down): 5.501E+02 4.606E-01 total cpu time spent up to now is 24298.1 secs total energy = -4657.45028448 Ry Harris-Foulkes estimate = -13244.88857583 Ry estimated scf accuracy < 283980.89303522 Ry total magnetization = -5.55 Bohr mag/cell absolute magnetization = 1952.88 Bohr mag/cell iteration # 80 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 5.5 negative rho (up, down): 7.610E+02 4.329E-01 total cpu time spent up to now is 24559.9 secs total energy = -2661.51934339 Ry Harris-Foulkes estimate = -12013.66539041 Ry estimated scf accuracy < 240490.63404991 Ry total magnetization = 6.39 Bohr mag/cell absolute magnetization = 1896.04 Bohr mag/cell iteration # 81 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 5.9 negative rho (up, down): 9.482E+02 3.124E-01 total cpu time spent up to now is 24830.8 secs total energy = -4952.85027382 Ry Harris-Foulkes estimate = -9316.80510651 Ry estimated scf accuracy < 216409.68416267 Ry total magnetization = -5.36 Bohr mag/cell absolute magnetization = 2581.34 Bohr mag/cell iteration # 82 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 5.4 negative rho (up, down): 6.560E+02 4.839E-01 total cpu time spent up to now is 25089.6 secs total energy = -925.59819847 Ry Harris-Foulkes estimate = -9320.94531607 Ry estimated scf accuracy < 188382.82831389 Ry total magnetization = -7.11 Bohr mag/cell absolute magnetization = 2596.46 Bohr mag/cell iteration # 83 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 6.2 negative rho (up, down): 8.096E+02 2.910E-01 total cpu time spent up to now is 25366.1 secs total energy = -3012.62153897 Ry Harris-Foulkes estimate = -9756.70412616 Ry estimated scf accuracy < 259311.59538643 Ry total magnetization = 4.35 Bohr mag/cell absolute magnetization = 3152.47 Bohr mag/cell iteration # 84 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 5.5 negative rho (up, down): 6.546E+02 3.064E-01 total cpu time spent up to now is 25665.7 secs total energy = 7583.60805926 Ry Harris-Foulkes estimate = -66628.71610272 Ry estimated scf accuracy < 453475.72513529 Ry total magnetization = 3.00 Bohr mag/cell absolute magnetization = 97.58 Bohr mag/cell iteration # 85 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 6.1 negative rho (up, down): 8.712E+02 3.222E-01 total cpu time spent up to now is 25969.7 secs total energy = 2519.53637212 Ry Harris-Foulkes estimate = -23041.30773356 Ry estimated scf accuracy < 236854.90949147 Ry total magnetization = 6.96 Bohr mag/cell absolute magnetization = 1859.60 Bohr mag/cell iteration # 86 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 5.7 negative rho (up, down): 6.612E+02 3.725E-01 total cpu time spent up to now is 26253.8 secs total energy = -1933.23793798 Ry Harris-Foulkes estimate = -17628.32808646 Ry estimated scf accuracy < 211282.37216753 Ry total magnetization = 3.97 Bohr mag/cell absolute magnetization = 2268.70 Bohr mag/cell iteration # 87 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 5.5 negative rho (up, down): 8.299E+02 3.944E-01 total cpu time spent up to now is 26525.0 secs total energy = 2219.99372243 Ry Harris-Foulkes estimate = -11005.69209436 Ry estimated scf accuracy < 148100.17038121 Ry total magnetization = 10.24 Bohr mag/cell absolute magnetization = 2290.88 Bohr mag/cell iteration # 88 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 5.7 negative rho (up, down): 8.157E+02 2.691E-01 total cpu time spent up to now is 26810.6 secs total energy = 8607.81846601 Ry Harris-Foulkes estimate = -17288.30173940 Ry estimated scf accuracy < 327820.40486730 Ry total magnetization = -5.08 Bohr mag/cell absolute magnetization = 960.84 Bohr mag/cell iteration # 89 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 6.3 negative rho (up, down): 7.001E+02 3.422E-01 total cpu time spent up to now is 27103.4 secs total energy = -7801.48336997 Ry Harris-Foulkes estimate = -11130.62012772 Ry estimated scf accuracy < 210359.81722911 Ry total magnetization = -0.77 Bohr mag/cell absolute magnetization = 2553.34 Bohr mag/cell iteration # 90 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 5.0 negative rho (up, down): 6.420E+02 3.413E-01 total cpu time spent up to now is 27368.3 secs total energy = 8511.87380582 Ry Harris-Foulkes estimate = -16575.63818959 Ry estimated scf accuracy < 299521.10663767 Ry total magnetization = -3.72 Bohr mag/cell absolute magnetization = 1395.99 Bohr mag/cell iteration # 91 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 6.2 negative rho (up, down): 5.589E+02 3.861E-01 total cpu time spent up to now is 27654.3 secs total energy = -2539.89199030 Ry Harris-Foulkes estimate = -13614.01699664 Ry estimated scf accuracy < 211423.33349010 Ry total magnetization = 0.83 Bohr mag/cell absolute magnetization = 2945.28 Bohr mag/cell iteration # 92 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 4.8 negative rho (up, down): 3.768E+02 5.334E-01 total cpu time spent up to now is 27920.2 secs total energy = -143.03641399 Ry Harris-Foulkes estimate = -12269.85425608 Ry estimated scf accuracy < 291804.01198520 Ry total magnetization = 0.93 Bohr mag/cell absolute magnetization = 2292.92 Bohr mag/cell iteration # 93 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 6.0 negative rho (up, down): 1.008E+03 3.266E-01 total cpu time spent up to now is 28200.0 secs total energy = 7693.42967262 Ry Harris-Foulkes estimate = -10166.38576169 Ry estimated scf accuracy < 215263.13786411 Ry total magnetization = 3.58 Bohr mag/cell absolute magnetization = 2244.77 Bohr mag/cell iteration # 94 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 5.0 negative rho (up, down): 2.995E+02 4.122E-01 total cpu time spent up to now is 28492.1 secs total energy = 4339.62217241 Ry Harris-Foulkes estimate = -53788.06844305 Ry estimated scf accuracy < 508644.67603754 Ry total magnetization = -1.00 Bohr mag/cell absolute magnetization = 28.29 Bohr mag/cell iteration # 95 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 6.5 negative rho (up, down): 6.333E+02 4.236E-01 total cpu time spent up to now is 28786.7 secs total energy = -4151.23799273 Ry Harris-Foulkes estimate = -8337.34848744 Ry estimated scf accuracy < 174354.95329218 Ry total magnetization = 6.46 Bohr mag/cell absolute magnetization = 3524.53 Bohr mag/cell iteration # 96 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 5.5 negative rho (up, down): 6.166E+02 3.846E-01 total cpu time spent up to now is 29062.9 secs total energy = -499.30970231 Ry Harris-Foulkes estimate = -26706.00658935 Ry estimated scf accuracy < 312412.41781092 Ry total magnetization = 3.78 Bohr mag/cell absolute magnetization = 1390.87 Bohr mag/cell iteration # 97 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 5.5 negative rho (up, down): 5.963E+02 3.230E-01 total cpu time spent up to now is 29346.3 secs total energy = 106.17682774 Ry Harris-Foulkes estimate = -11768.36884548 Ry estimated scf accuracy < 233442.78590204 Ry total magnetization = 9.78 Bohr mag/cell absolute magnetization = 2693.48 Bohr mag/cell iteration # 98 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 5.4 negative rho (up, down): 6.781E+02 3.966E-01 total cpu time spent up to now is 29639.4 secs total energy = 1951.75327957 Ry Harris-Foulkes estimate = -31785.18047579 Ry estimated scf accuracy < 396909.62264699 Ry total magnetization = 4.67 Bohr mag/cell absolute magnetization = 574.34 Bohr mag/cell iteration # 99 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 6.2 negative rho (up, down): 9.172E+02 2.441E-01 total cpu time spent up to now is 29929.4 secs total energy = 194.34058495 Ry Harris-Foulkes estimate = -9175.08680483 Ry estimated scf accuracy < 167246.82275349 Ry total magnetization = -3.35 Bohr mag/cell absolute magnetization = 3008.10 Bohr mag/cell iteration #100 ecut= 50.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.81E-03, avg # of iterations = 5.2 negative rho (up, down): 4.102E+02 3.811E-01 Magnetic moment per site: atom: 1 charge: 8.1553 magn: -0.0265 constr: 0.0000 atom: 2 charge: 8.3484 magn: 0.0214 constr: 0.0000 atom: 3 charge: 2.9673 magn: 0.0295 constr: 0.0000 atom: 4 charge: 8.1721 magn: 0.1876 constr: 0.0000 atom: 5 charge: 8.3484 magn: 0.0214 constr: 0.0000 atom: 6 charge: 8.1553 magn: -0.0265 constr: 0.0000 atom: 7 charge: 8.2529 magn: 0.3110 constr: 0.0000 atom: 8 charge: 8.1721 magn: 0.1876 constr: 0.0000 atom: 9 charge: 8.2529 magn: 0.3110 constr: 0.0000 atom: 10 charge: 8.1553 magn: -0.0265 constr: 0.0000 atom: 11 charge: 8.2529 magn: 0.3110 constr: 0.0000 atom: 12 charge: 8.1721 magn: 0.1876 constr: 0.0000 atom: 13 charge: 8.2529 magn: 0.3110 constr: 0.0000 atom: 14 charge: 8.1553 magn: -0.0265 constr: 0.0000 atom: 15 charge: 8.3045 magn: 0.2201 constr: 0.0000 atom: 16 charge: 8.1721 magn: 0.1876 constr: 0.0000 atom: 17 charge: 8.3045 magn: 0.2201 constr: 0.0000 total cpu time spent up to now is 30222.5 secs total energy = 6115.61759700 Ry Harris-Foulkes estimate = -26645.93211264 Ry estimated scf accuracy < 319803.68920147 Ry total magnetization = -3.32 Bohr mag/cell absolute magnetization = 1203.89 Bohr mag/cell End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file pwscf.save\ init_run : 344.31s CPU 94.39s WALL ( 1 calls) electrons : 115912.12s CPU 30124.40s WALL ( 1 calls) Called by init_run: wfcinit : 332.92s CPU 89.19s WALL ( 1 calls) wfcinit:atom : 7.69s CPU 2.52s WALL ( 80 calls) wfcinit:wfcr : 252.30s CPU 64.10s WALL ( 80 calls) potinit : 3.67s CPU 0.74s WALL ( 1 calls) hinit0 : 2.89s CPU 2.81s WALL ( 1 calls) Called by electrons: c_bands : 107181.75s CPU 27913.55s WALL ( 100 calls) sum_band : 8002.89s CPU 2016.60s WALL ( 100 calls) v_of_rho : 237.81s CPU 49.90s WALL ( 101 calls) v_h : 7.75s CPU 2.34s WALL ( 101 calls) v_xc : 230.06s CPU 47.56s WALL ( 101 calls) newd : 444.94s CPU 130.14s WALL ( 101 calls) mix_rho : 37.09s CPU 11.31s WALL ( 100 calls) Called by c_bands: init_us_2 : 534.95s CPU 91.03s WALL ( 16080 calls) cegterg : 104436.80s CPU 27399.91s WALL ( 8000 calls) Called by sum_band: sum_band:bec : 45.19s CPU 14.21s WALL ( 8000 calls) addusdens : 786.27s CPU 194.60s WALL ( 100 calls) Called by *egterg: h_psi : 57521.69s CPU 14860.94s WALL ( 56002 calls) s_psi : 5892.34s CPU 1519.71s WALL ( 56002 calls) g_psi : 566.89s CPU 100.34s WALL ( 47922 calls) cdiaghg : 8947.41s CPU 2598.74s WALL ( 55922 calls) cegterg:over : 12557.45s CPU 3352.77s WALL ( 47922 calls) cegterg:upda : 8427.88s CPU 2193.46s WALL ( 47922 calls) cegterg:last : 7416.33s CPU 1852.15s WALL ( 14825 calls) Called by h_psi: h_psi:pot : 56886.05s CPU 14689.99s WALL ( 56002 calls) h_psi:calbec : 5552.19s CPU 1469.37s WALL ( 56002 calls) vloc_psi : 45466.70s CPU 11712.74s WALL ( 56002 calls) add_vuspsi : 5865.30s CPU 1507.47s WALL ( 56002 calls) General routines calbec : 6708.11s CPU 1774.19s WALL ( 64002 calls) fft : 39.53s CPU 10.68s WALL ( 2523 calls) ffts : 0.92s CPU 0.36s WALL ( 402 calls) fftw : 37500.66s CPU 10072.63s WALL (11466026 calls) interpolate : 9.78s CPU 3.12s WALL ( 202 calls) davcio : 0.03s CPU 19.83s WALL ( 98 calls) Parallel routines PWSCF : 1d 8h17m CPU 8h24m WALL This run was terminated on: 7:27: 2 8Jan2021 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=