Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:17: 8 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input 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: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 46 46 13 938 938 151 Max 47 47 14 941 941 154 Sum 1663 1663 499 33781 33781 5483 bravais-lattice index = 14 lattice parameter (alat) = 8.6927 a.u. unit-cell volume = 348.7321 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 1 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.692740 celldm(2)= 1.000000 celldm(3)= 0.613043 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.613043 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.631206 ) PseudoPot. # 1 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 atomic species valence mass pseudopotential Ti 12.00 47.86700 Ti( 1.00) 24 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 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 = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 35 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034722 k( 2) = ( 0.0000000 0.0000000 0.2039007), wk = 0.0069444 k( 3) = ( 0.0000000 0.0000000 0.4078014), wk = 0.0069444 k( 4) = ( 0.0000000 0.0000000 0.6117021), wk = 0.0069444 k( 5) = ( 0.0000000 0.0000000 -0.8156028), wk = 0.0034722 k( 6) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0208333 k( 7) = ( 0.0000000 0.1924501 0.2039007), wk = 0.0416667 k( 8) = ( 0.0000000 0.1924501 0.4078014), wk = 0.0416667 k( 9) = ( 0.0000000 0.1924501 0.6117021), wk = 0.0416667 k( 10) = ( 0.0000000 0.1924501 -0.8156028), wk = 0.0208333 k( 11) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0208333 k( 12) = ( 0.0000000 0.3849002 0.2039007), wk = 0.0416667 k( 13) = ( 0.0000000 0.3849002 0.4078014), wk = 0.0416667 k( 14) = ( 0.0000000 0.3849002 0.6117021), wk = 0.0416667 k( 15) = ( 0.0000000 0.3849002 -0.8156028), wk = 0.0208333 k( 16) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0104167 k( 17) = ( 0.0000000 -0.5773503 0.2039007), wk = 0.0208333 k( 18) = ( 0.0000000 -0.5773503 0.4078014), wk = 0.0208333 k( 19) = ( 0.0000000 -0.5773503 0.6117021), wk = 0.0208333 k( 20) = ( 0.0000000 -0.5773503 -0.8156028), wk = 0.0104167 k( 21) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0208333 k( 22) = ( 0.1666667 0.2886751 0.2039007), wk = 0.0416667 k( 23) = ( 0.1666667 0.2886751 0.4078014), wk = 0.0416667 k( 24) = ( 0.1666667 0.2886751 0.6117021), wk = 0.0416667 k( 25) = ( 0.1666667 0.2886751 -0.8156028), wk = 0.0208333 k( 26) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0416667 k( 27) = ( 0.1666667 0.4811252 0.2039007), wk = 0.0833333 k( 28) = ( 0.1666667 0.4811252 0.4078014), wk = 0.0833333 k( 29) = ( 0.1666667 0.4811252 0.6117021), wk = 0.0833333 k( 30) = ( 0.1666667 0.4811252 -0.8156028), wk = 0.0416667 k( 31) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0069444 k( 32) = ( 0.3333333 0.5773503 0.2039007), wk = 0.0138889 k( 33) = ( 0.3333333 0.5773503 0.4078014), wk = 0.0138889 k( 34) = ( 0.3333333 0.5773503 0.6117021), wk = 0.0138889 k( 35) = ( 0.3333333 0.5773503 -0.8156028), wk = 0.0069444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034722 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0069444 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0069444 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0069444 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0034722 k( 6) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0208333 k( 7) = ( 0.0000000 0.1666667 0.1250000), wk = 0.0416667 k( 8) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0416667 k( 9) = ( 0.0000000 0.1666667 0.3750000), wk = 0.0416667 k( 10) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0208333 k( 11) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0208333 k( 12) = ( 0.0000000 0.3333333 0.1250000), wk = 0.0416667 k( 13) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0416667 k( 14) = ( 0.0000000 0.3333333 0.3750000), wk = 0.0416667 k( 15) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0208333 k( 16) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0104167 k( 17) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0208333 k( 18) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0208333 k( 19) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0208333 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0104167 k( 21) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0208333 k( 22) = ( 0.1666667 0.1666667 0.1250000), wk = 0.0416667 k( 23) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0416667 k( 24) = ( 0.1666667 0.1666667 0.3750000), wk = 0.0416667 k( 25) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0208333 k( 26) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0416667 k( 27) = ( 0.1666667 0.3333333 0.1250000), wk = 0.0833333 k( 28) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0833333 k( 29) = ( 0.1666667 0.3333333 0.3750000), wk = 0.0833333 k( 30) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0416667 k( 31) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0069444 k( 32) = ( 0.3333333 0.3333333 0.1250000), wk = 0.0138889 k( 33) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0138889 k( 34) = ( 0.3333333 0.3333333 0.3750000), wk = 0.0138889 k( 35) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0069444 Dense grid: 33781 G-vectors FFT dimensions: ( 50, 50, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 248, 44) NL pseudopotentials 0.19 Mb ( 124, 102) Each V/rho on FFT grid 0.04 Mb ( 2500) Each G-vector array 0.01 Mb ( 941) G-vector shells 0.00 Mb ( 407) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.67 Mb ( 248, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.14 Mb ( 102, 2, 44) Arrays for rho mixing 0.31 Mb ( 2500, 8) Initial potential from superposition of free atoms starting charge 35.66419, renormalised to 36.00000 Starting wfc are random total cpu time spent up to now is 0.9 secs per-process dynamical memory: 16.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.52E-04, avg # of iterations = 2.4 total cpu time spent up to now is 9.7 secs total energy = -346.01977917 Ry Harris-Foulkes estimate = -346.21899607 Ry estimated scf accuracy < 0.27891235 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.75E-04, avg # of iterations = 5.3 total cpu time spent up to now is 13.7 secs total energy = -345.85980441 Ry Harris-Foulkes estimate = -346.20448087 Ry estimated scf accuracy < 0.97586322 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.75E-04, avg # of iterations = 5.6 total cpu time spent up to now is 17.6 secs total energy = -346.00855478 Ry Harris-Foulkes estimate = -346.35047350 Ry estimated scf accuracy < 2.01633590 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.75E-04, avg # of iterations = 4.7 total cpu time spent up to now is 20.7 secs total energy = -346.12596676 Ry Harris-Foulkes estimate = -346.13420058 Ry estimated scf accuracy < 0.06465220 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-04, avg # of iterations = 2.5 total cpu time spent up to now is 22.8 secs total energy = -346.12556538 Ry Harris-Foulkes estimate = -346.12860919 Ry estimated scf accuracy < 0.01592652 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.42E-05, avg # of iterations = 5.2 total cpu time spent up to now is 26.0 secs total energy = -346.12884154 Ry Harris-Foulkes estimate = -346.12985915 Ry estimated scf accuracy < 0.00981660 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-05, avg # of iterations = 1.0 total cpu time spent up to now is 27.8 secs total energy = -346.12905441 Ry Harris-Foulkes estimate = -346.12914294 Ry estimated scf accuracy < 0.00191993 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.33E-06, avg # of iterations = 3.6 total cpu time spent up to now is 30.2 secs total energy = -346.12909435 Ry Harris-Foulkes estimate = -346.12915647 Ry estimated scf accuracy < 0.00062515 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-06, avg # of iterations = 4.4 total cpu time spent up to now is 33.0 secs total energy = -346.12921966 Ry Harris-Foulkes estimate = -346.12922048 Ry estimated scf accuracy < 0.00001605 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-08, avg # of iterations = 5.1 total cpu time spent up to now is 35.8 secs total energy = -346.12922280 Ry Harris-Foulkes estimate = -346.12922549 Ry estimated scf accuracy < 0.00002422 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-08, avg # of iterations = 1.0 total cpu time spent up to now is 37.6 secs total energy = -346.12922321 Ry Harris-Foulkes estimate = -346.12922357 Ry estimated scf accuracy < 0.00000430 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-08, avg # of iterations = 3.8 total cpu time spent up to now is 40.1 secs total energy = -346.12922383 Ry Harris-Foulkes estimate = -346.12922383 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-11, avg # of iterations = 7.0 total cpu time spent up to now is 44.0 secs total energy = -346.12922387 Ry Harris-Foulkes estimate = -346.12922389 Ry estimated scf accuracy < 0.00000007 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-11, avg # of iterations = 4.6 total cpu time spent up to now is 46.9 secs total energy = -346.12922388 Ry Harris-Foulkes estimate = -346.12922388 Ry estimated scf accuracy < 0.00000003 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-11, avg # of iterations = 1.0 total cpu time spent up to now is 48.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4251 PWs) bands (ev): -43.3259 -43.3259 -43.0705 -43.0705 -42.9147 -42.9147 -19.9923 -19.9923 -19.8550 -19.8550 -19.4507 -19.4507 -19.4293 -19.4293 -19.3204 -19.3204 -19.1250 -19.1250 -18.8806 -18.8806 -18.8087 -18.8087 -18.7409 -18.7409 7.4834 7.4834 11.6328 11.6328 12.8267 12.8267 12.8422 12.8422 12.9137 12.9137 12.9319 12.9319 13.4794 13.4794 14.1818 14.1818 14.8159 14.8159 14.8541 14.8541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9844 0.9844 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2039 ( 4257 PWs) bands (ev): -43.3158 -43.3158 -43.0637 -43.0637 -42.9067 -42.9067 -19.9906 -19.9906 -19.8544 -19.8544 -19.4838 -19.4838 -19.4146 -19.4146 -19.3110 -19.3110 -19.1764 -19.1764 -18.9369 -18.9369 -18.8534 -18.8534 -18.7416 -18.7416 7.8359 7.8359 11.9025 11.9025 12.6137 12.6137 12.6274 12.6274 12.7599 12.7599 12.7770 12.7770 13.9446 13.9446 14.4878 14.4878 14.7423 14.7423 14.7716 14.7716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4078 ( 4203 PWs) bands (ev): -43.2912 -43.2912 -43.0474 -43.0474 -42.8872 -42.8872 -19.9947 -19.9947 -19.8583 -19.8583 -19.5813 -19.5813 -19.3781 -19.3781 -19.2890 -19.2890 -19.2880 -19.2880 -19.0653 -19.0653 -18.9419 -18.9419 -18.7441 -18.7441 8.8113 8.8113 12.1225 12.1225 12.1310 12.1310 12.4052 12.4052 12.4210 12.4210 12.4432 12.4432 14.7176 14.7176 14.7418 14.7418 15.0524 15.0524 15.0777 15.0777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6117 ( 4215 PWs) bands (ev): -43.2663 -43.2663 -43.0312 -43.0312 -42.8676 -42.8676 -20.0150 -20.0150 -19.8730 -19.8730 -19.7013 -19.7013 -19.3805 -19.3805 -19.3400 -19.3400 -19.2649 -19.2649 -19.1802 -19.1802 -19.0061 -19.0061 -18.7480 -18.7480 10.1822 10.1822 11.6710 11.6710 11.6743 11.6743 12.0779 12.0779 12.0875 12.0875 12.5235 12.5235 14.7107 14.7107 14.7289 14.7289 14.7753 14.7753 14.7910 14.7910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.8156 ( 4156 PWs) bands (ev): -43.2558 -43.2558 -43.0245 -43.0245 -42.8595 -42.8595 -20.0293 -20.0293 -19.8833 -19.8833 -19.7565 -19.7565 -19.4107 -19.4107 -19.3238 -19.3238 -19.2554 -19.2554 -19.2227 -19.2227 -19.0271 -19.0271 -18.7501 -18.7501 11.3861 11.3861 11.4948 11.4948 11.4961 11.4961 11.8597 11.8597 11.9486 11.9486 11.9550 11.9550 14.5605 14.5605 14.5848 14.5848 14.8001 14.8001 14.8214 14.8214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 4245 PWs) bands (ev): -43.3226 -43.3226 -43.0640 -43.0640 -42.9249 -42.9249 -19.9970 -19.9970 -19.8558 -19.8558 -19.4932 -19.4932 -19.4021 -19.4021 -19.2757 -19.2757 -19.1056 -19.1056 -18.8891 -18.8891 -18.8230 -18.8230 -18.7626 -18.7626 7.7995 7.7995 11.5910 11.5910 12.1904 12.1904 12.6874 12.6874 12.7035 12.7035 13.3820 13.3820 13.7280 13.7280 14.2081 14.2081 14.6184 14.6184 15.0374 15.0374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.2039 ( 4230 PWs) bands (ev): -43.3129 -43.3129 -43.0568 -43.0568 -42.9168 -42.9168 -19.9949 -19.9949 -19.8530 -19.8530 -19.5214 -19.5214 -19.3926 -19.3926 -19.2793 -19.2793 -19.1518 -19.1518 -18.9430 -18.9430 -18.8645 -18.8645 -18.7631 -18.7631 8.1407 8.1407 11.8743 11.8743 12.2232 12.2232 12.5772 12.5772 12.5973 12.5973 13.0655 13.0655 14.0353 14.0353 14.4385 14.4385 14.6114 14.6114 14.9334 14.9334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.4078 ( 4215 PWs) bands (ev): -43.2894 -43.2894 -43.0394 -43.0394 -42.8972 -42.8972 -19.9986 -19.9986 -19.8523 -19.8523 -19.6087 -19.6087 -19.3711 -19.3711 -19.3097 -19.3097 -19.2280 -19.2280 -19.0683 -19.0683 -18.9425 -18.9425 -18.7619 -18.7619 9.0720 9.0720 12.0542 12.0542 12.2174 12.2174 12.2277 12.2277 12.5335 12.5335 12.5739 12.5739 14.5954 14.5954 14.6350 14.6350 14.7737 14.7737 14.8085 14.8085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.6117 ( 4210 PWs) bands (ev): -43.2657 -43.2657 -43.0221 -43.0221 -42.8775 -42.8775 -20.0198 -20.0198 -19.8643 -19.8643 -19.7210 -19.7210 -19.3853 -19.3853 -19.3345 -19.3345 -19.2519 -19.2519 -19.1810 -19.1810 -18.9906 -18.9906 -18.7605 -18.7605 10.3269 10.3269 11.7304 11.7304 11.7627 11.7627 11.9716 11.9716 12.1867 12.1867 12.7570 12.7570 14.5238 14.5238 14.5939 14.5939 14.7089 14.7089 14.7901 14.7901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.8156 ( 4210 PWs) bands (ev): -43.2558 -43.2558 -43.0149 -43.0149 -42.8693 -42.8693 -20.0350 -20.0350 -19.8742 -19.8742 -19.7734 -19.7734 -19.4073 -19.4073 -19.3237 -19.3237 -19.2585 -19.2585 -19.2231 -19.2231 -19.0034 -19.0034 -18.7601 -18.7601 11.2414 11.2414 11.5053 11.5053 11.5750 11.5750 11.8895 11.8895 12.0550 12.0550 12.3962 12.3962 14.4162 14.4162 14.7030 14.7030 14.7330 14.7330 14.7474 14.7474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 4214 PWs) bands (ev): -43.3163 -43.3163 -43.0451 -43.0451 -42.9507 -42.9507 -20.0039 -20.0039 -19.8321 -19.8321 -19.5794 -19.5794 -19.3553 -19.3553 -19.2010 -19.2010 -19.0626 -19.0626 -18.9440 -18.9440 -18.8473 -18.8473 -18.7810 -18.7810 8.6805 8.6805 11.0870 11.0870 11.3350 11.3350 12.6748 12.6748 12.8650 12.8650 13.6284 13.6284 13.9492 13.9492 14.1242 14.1242 14.2329 14.2329 14.7588 14.7589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2039 ( 4218 PWs) bands (ev): -43.3075 -43.3075 -43.0370 -43.0370 -42.9426 -42.9426 -20.0007 -20.0007 -19.8295 -19.8295 -19.6012 -19.6012 -19.3564 -19.3564 -19.2222 -19.2222 -19.1010 -19.1010 -18.9781 -18.9781 -18.8854 -18.8854 -18.7910 -18.7910 8.9895 8.9895 11.3434 11.3434 11.5105 11.5105 12.7124 12.7124 12.8173 12.8173 13.4960 13.4960 13.8486 13.8486 14.1665 14.1665 14.2187 14.2187 14.6856 14.6856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9488 0.9488 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.4078 ( 4212 PWs) bands (ev): -43.2861 -43.2861 -43.0176 -43.0176 -42.9228 -42.9228 -20.0039 -20.0039 -19.8295 -19.8295 -19.6709 -19.6709 -19.3646 -19.3646 -19.2866 -19.2866 -19.1711 -19.1711 -19.0762 -19.0762 -18.9441 -18.9441 -18.7953 -18.7953 9.7877 9.7877 11.6450 11.6450 11.9224 11.9224 12.5263 12.5263 12.7610 12.7610 12.9022 12.9022 14.0442 14.0442 14.1943 14.1943 14.5447 14.5447 14.6271 14.6271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.6117 ( 4209 PWs) bands (ev): -43.2647 -43.2647 -42.9981 -42.9981 -42.9029 -42.9029 -20.0287 -20.0287 -19.8435 -19.8435 -19.7642 -19.7642 -19.3926 -19.3926 -19.3235 -19.3235 -19.2385 -19.2385 -19.1602 -19.1602 -18.9682 -18.9682 -18.7897 -18.7897 10.7044 10.7044 11.5278 11.5278 11.9751 11.9751 12.2605 12.2605 12.4172 12.4172 13.0599 13.0599 14.1303 14.1303 14.1867 14.1867 14.5902 14.5902 14.7738 14.7738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.8156 ( 4200 PWs) bands (ev): -43.2557 -43.2557 -42.9900 -42.9900 -42.8947 -42.8947 -20.0468 -20.0468 -19.8556 -19.8556 -19.8085 -19.8085 -19.4066 -19.4066 -19.3240 -19.3240 -19.2727 -19.2727 -19.1859 -19.1859 -18.9720 -18.9720 -18.7863 -18.7863 11.2386 11.2386 11.3101 11.3101 11.7593 11.7593 12.2801 12.2801 12.4258 12.4258 12.9294 12.9294 14.0897 14.0897 14.4965 14.4965 14.6325 14.6325 14.6735 14.6735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 4234 PWs) bands (ev): -43.3133 -43.3133 -43.0284 -43.0284 -42.9706 -42.9706 -20.0081 -20.0081 -19.7896 -19.7896 -19.6462 -19.6462 -19.3349 -19.3349 -19.1564 -19.1564 -19.0271 -19.0271 -19.0122 -19.0122 -18.8471 -18.8471 -18.7860 -18.7860 9.8672 9.8672 9.9860 9.9860 10.9540 10.9540 13.1475 13.1475 13.1569 13.1569 13.1889 13.1889 13.6005 13.6005 14.0407 14.0407 14.5888 14.5888 14.6597 14.6597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0085 0.0085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2039 ( 4208 PWs) bands (ev): -43.3049 -43.3049 -43.0199 -43.0199 -42.9625 -42.9625 -20.0038 -20.0038 -19.7916 -19.7916 -19.6622 -19.6622 -19.3403 -19.3403 -19.1896 -19.1896 -19.0666 -19.0666 -19.0262 -19.0262 -18.8866 -18.8866 -18.7995 -18.7995 10.1265 10.1265 10.2485 10.2485 11.2084 11.2084 13.1087 13.1087 13.2361 13.2361 13.3276 13.3276 13.6645 13.6645 13.7481 13.7481 14.1315 14.1315 14.7105 14.7105 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4078 ( 4228 PWs) bands (ev): -43.2846 -43.2846 -42.9993 -42.9993 -42.9429 -42.9429 -20.0058 -20.0058 -19.8018 -19.8018 -19.7172 -19.7172 -19.3596 -19.3596 -19.2713 -19.2713 -19.1490 -19.1490 -19.0826 -19.0826 -18.9453 -18.9453 -18.8099 -18.8099 10.6806 10.6806 10.8334 10.8334 11.8416 11.8416 12.7650 12.7650 12.8941 12.8941 13.2446 13.2446 13.6209 13.6209 13.8024 13.8024 14.5205 14.5205 14.5584 14.5584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6117 ( 4216 PWs) bands (ev): -43.2642 -43.2642 -42.9785 -42.9785 -42.9231 -42.9231 -20.0327 -20.0327 -19.8235 -19.8235 -19.7961 -19.7961 -19.3954 -19.3954 -19.3160 -19.3160 -19.2404 -19.2404 -19.1352 -19.1352 -18.9643 -18.9643 -18.8056 -18.8056 11.0346 11.0346 11.3094 11.3094 12.1036 12.1036 12.5561 12.5561 12.5762 12.5762 13.0273 13.0273 13.8946 13.8946 14.0002 14.0002 14.5651 14.5651 14.7269 14.7269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.8156 ( 4224 PWs) bands (ev): -43.2557 -43.2557 -42.9699 -42.9699 -42.9149 -42.9149 -20.0527 -20.0527 -19.8374 -19.8374 -19.8355 -19.8355 -19.4093 -19.4093 -19.3192 -19.3192 -19.2830 -19.2830 -19.1526 -19.1526 -18.9666 -18.9666 -18.8019 -18.8019 11.1031 11.1031 11.4709 11.4709 11.8699 11.8699 12.4029 12.4029 12.8763 12.8763 12.9627 12.9627 13.9119 13.9119 14.3838 14.3838 14.4851 14.4851 14.6018 14.6018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 4241 PWs) bands (ev): -43.3179 -43.3179 -43.0508 -43.0508 -42.9433 -42.9433 -19.9975 -19.9975 -19.8472 -19.8472 -19.5567 -19.5567 -19.3656 -19.3656 -19.2203 -19.2203 -19.0748 -19.0748 -18.9186 -18.9186 -18.8519 -18.8519 -18.7734 -18.7734 8.3952 8.3952 11.2658 11.2658 11.5845 11.5845 12.5464 12.5464 13.1453 13.1453 13.3569 13.3569 13.9888 13.9888 14.0915 14.0915 14.2428 14.2428 14.9598 14.9661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.2039 ( 4211 PWs) bands (ev): -43.3088 -43.3088 -43.0429 -43.0429 -42.9352 -42.9352 -19.9958 -19.9958 -19.8426 -19.8426 -19.5794 -19.5794 -19.3649 -19.3649 -19.2370 -19.2370 -19.1150 -19.1150 -18.9600 -18.9600 -18.8881 -18.8881 -18.7822 -18.7822 8.7151 8.7151 11.5235 11.5235 11.7371 11.7371 12.5888 12.5888 13.0259 13.0259 13.0854 13.0854 14.0929 14.0929 14.1946 14.1946 14.2628 14.2628 14.7228 14.7228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.4078 ( 4211 PWs) bands (ev): -43.2869 -43.2869 -43.0241 -43.0241 -42.9154 -42.9154 -20.0017 -20.0017 -19.8392 -19.8392 -19.6523 -19.6523 -19.3661 -19.3661 -19.2948 -19.2948 -19.1848 -19.1848 -19.0703 -19.0703 -18.9474 -18.9474 -18.7853 -18.7853 9.5599 9.5599 11.8846 11.8846 11.9448 11.9448 12.3746 12.3746 12.7399 12.7399 12.8062 12.8062 14.2255 14.2255 14.2493 14.2493 14.5450 14.5450 14.7451 14.7451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.6117 ( 4197 PWs) bands (ev): -43.2649 -43.2649 -43.0051 -43.0051 -42.8955 -42.8955 -20.0268 -20.0268 -19.8518 -19.8518 -19.7498 -19.7498 -19.3870 -19.3870 -19.3310 -19.3310 -19.2390 -19.2390 -19.1680 -19.1680 -18.9751 -18.9751 -18.7806 -18.7806 10.5907 10.5907 11.6250 11.6250 11.9074 11.9074 12.1177 12.1177 12.4097 12.4097 12.9473 12.9473 14.1254 14.1254 14.4319 14.4319 14.6552 14.6552 14.7936 14.7936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8156 ( 4204 PWs) bands (ev): -43.2558 -43.2558 -42.9973 -42.9973 -42.8873 -42.8873 -20.0442 -20.0442 -19.8638 -19.8638 -19.7959 -19.7959 -19.4025 -19.4025 -19.3286 -19.3286 -19.2638 -19.2638 -19.2015 -19.2015 -18.9801 -18.9801 -18.7779 -18.7779 11.2622 11.2622 11.2772 11.2772 11.8389 11.8389 12.1520 12.1520 12.2690 12.2690 12.7508 12.7508 14.2858 14.2858 14.3987 14.3987 14.6696 14.6696 14.8964 14.8964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 4206 PWs) bands (ev): -43.3135 -43.3135 -43.0274 -43.0274 -42.9715 -42.9715 -19.9920 -19.9920 -19.8061 -19.8061 -19.6495 -19.6495 -19.3347 -19.3347 -19.1600 -19.1600 -19.0458 -19.0458 -18.9828 -18.9828 -18.8638 -18.8638 -18.7729 -18.7729 9.4297 9.4297 10.5666 10.5666 10.9413 10.9413 12.9715 12.9715 13.1696 13.1696 13.4914 13.4914 13.7691 13.7691 13.8809 13.8809 14.2038 14.2038 14.8112 14.8112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9631 0.9631 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.2039 ( 4218 PWs) bands (ev): -43.3051 -43.3051 -43.0191 -43.0191 -42.9633 -42.9633 -19.9913 -19.9913 -19.8054 -19.8054 -19.6625 -19.6625 -19.3409 -19.3409 -19.1918 -19.1918 -19.0815 -19.0815 -19.0005 -19.0005 -18.9050 -18.9050 -18.7876 -18.7876 9.7130 9.7130 10.8181 10.8181 11.1882 11.1882 13.0555 13.0555 13.1193 13.1193 13.4276 13.4276 13.6956 13.6956 13.7703 13.7703 14.1343 14.1343 14.6527 14.6527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.4078 ( 4224 PWs) bands (ev): -43.2847 -43.2847 -42.9988 -42.9988 -42.9433 -42.9433 -20.0011 -20.0011 -19.8137 -19.8137 -19.7084 -19.7084 -19.3573 -19.3573 -19.2756 -19.2756 -19.1609 -19.1609 -19.0613 -19.0613 -18.9637 -18.9637 -18.8006 -18.8006 10.3906 10.3906 11.2991 11.2991 11.7492 11.7492 12.5641 12.5641 13.0348 13.0348 13.1753 13.1753 13.7217 13.7217 13.8148 13.8148 14.4948 14.4948 14.5992 14.5992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.6117 ( 4211 PWs) bands (ev): -43.2642 -43.2642 -42.9784 -42.9784 -42.9233 -42.9233 -20.0332 -20.0332 -19.8434 -19.8434 -19.7752 -19.7752 -19.3824 -19.3824 -19.3286 -19.3286 -19.2403 -19.2403 -19.1287 -19.1287 -18.9788 -18.9788 -18.7985 -18.7985 10.9603 10.9603 11.4833 11.4833 12.0589 12.0589 12.3998 12.3998 12.7425 12.7425 12.9916 12.9916 13.6416 13.6416 14.0116 14.0116 14.6426 14.6426 15.1249 15.1249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.8156 ( 4206 PWs) bands (ev): -43.2557 -43.2557 -42.9699 -42.9699 -42.9149 -42.9149 -20.0544 -20.0544 -19.8652 -19.8652 -19.8071 -19.8071 -19.3974 -19.3974 -19.3318 -19.3318 -19.2728 -19.2728 -19.1539 -19.1539 -18.9800 -18.9800 -18.7956 -18.7956 11.0437 11.0437 11.5644 11.5644 12.0567 12.0567 12.4098 12.4098 12.6182 12.6182 12.8976 12.8976 13.9314 13.9314 14.1520 14.1520 14.4472 14.4472 15.1660 15.1660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 4224 PWs) bands (ev): -43.3122 -43.3122 -43.0002 -43.0002 -43.0002 -43.0002 -19.9738 -19.9738 -19.7738 -19.7738 -19.7169 -19.7169 -19.3257 -19.3257 -19.1346 -19.1346 -19.0560 -19.0560 -18.9882 -18.9882 -18.8752 -18.8752 -18.7637 -18.7637 10.1401 10.1401 10.4134 10.4134 10.4141 10.4141 13.2475 13.2475 13.2531 13.2531 13.4429 13.4429 13.6271 13.6271 13.8920 13.8920 13.9025 13.9025 15.1488 15.1497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2039 ( 4206 PWs) bands (ev): -43.3040 -43.3040 -42.9918 -42.9918 -42.9918 -42.9918 -19.9770 -19.9770 -19.7808 -19.7808 -19.7153 -19.7153 -19.3341 -19.3341 -19.1744 -19.1744 -19.0856 -19.0856 -18.9982 -18.9982 -18.9218 -18.9218 -18.7795 -18.7795 10.4017 10.4017 10.6823 10.6823 10.6829 10.6829 13.0675 13.0675 13.4025 13.4025 13.4086 13.4086 13.7253 13.7253 13.7328 13.7328 13.7657 13.7657 14.8722 14.8729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.4078 ( 4206 PWs) bands (ev): -43.2841 -43.2841 -42.9714 -42.9714 -42.9714 -42.9714 -19.9958 -19.9958 -19.8082 -19.8082 -19.7274 -19.7274 -19.3511 -19.3511 -19.2712 -19.2712 -19.1674 -19.1674 -19.0192 -19.0192 -19.0061 -19.0061 -18.7963 -18.7963 10.9271 10.9271 11.3030 11.3030 11.3030 11.3030 12.4642 12.4642 13.4072 13.4072 13.4079 13.4079 13.5200 13.5200 13.5211 13.5211 14.4735 14.4735 14.6916 14.6921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.7608 0.7608 0.7460 0.7460 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.6117 ( 4203 PWs) bands (ev): -43.2640 -43.2640 -42.9510 -42.9510 -42.9510 -42.9510 -20.0357 -20.0357 -19.8536 -19.8536 -19.7703 -19.7703 -19.3530 -19.3530 -19.3529 -19.3529 -19.2432 -19.2432 -19.0978 -19.0978 -19.0057 -19.0057 -18.7970 -18.7970 11.0349 11.0349 11.8500 11.8500 11.8515 11.8515 12.4771 12.4771 12.8450 12.8450 12.8459 12.8459 13.7109 13.7109 13.7110 13.7110 14.7627 14.7627 14.7642 14.7642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.8156 ( 4266 PWs) bands (ev): -43.2557 -43.2557 -42.9425 -42.9425 -42.9425 -42.9425 -20.0595 -20.0595 -19.8783 -19.8783 -19.7981 -19.7981 -19.3808 -19.3808 -19.3458 -19.3458 -19.2687 -19.2687 -19.1272 -19.1272 -19.0048 -19.0048 -18.7950 -18.7950 10.9401 10.9401 12.1305 12.1305 12.1357 12.1357 12.4483 12.4483 12.4520 12.4520 12.6504 12.6504 14.2135 14.2135 14.2398 14.2398 14.3382 14.3382 14.3679 14.3679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.5358 ev ! total energy = -346.12922387 Ry Harris-Foulkes estimate = -346.12922388 Ry estimated scf accuracy < 9.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -117.71428743 Ry hartree contribution = 69.76485451 Ry xc contribution = -42.95128099 Ry ewald contribution = -255.22844490 Ry smearing contrib. (-TS) = -0.00006506 Ry convergence has been achieved in 15 iterations Writing output data file Ti.save init_run : 0.78s CPU 0.82s WALL ( 1 calls) electrons : 46.69s CPU 47.85s WALL ( 1 calls) Called by init_run: wfcinit : 0.68s CPU 0.71s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 42.73s CPU 43.74s WALL ( 16 calls) sum_band : 3.89s CPU 3.97s WALL ( 16 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 16 calls) v_h : 0.00s CPU 0.00s WALL ( 16 calls) v_xc : 0.03s CPU 0.03s WALL ( 16 calls) mix_rho : 0.03s CPU 0.02s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.08s WALL ( 1155 calls) cegterg : 40.71s CPU 41.50s WALL ( 560 calls) Called by sum_band: Called by *egterg: h_psi : 24.40s CPU 24.94s WALL ( 2890 calls) g_psi : 0.06s CPU 0.07s WALL ( 2295 calls) cdiaghg : 13.36s CPU 13.53s WALL ( 2820 calls) cegterg:over : 1.24s CPU 1.21s WALL ( 2295 calls) cegterg:upda : 1.04s CPU 1.02s WALL ( 2295 calls) cegterg:last : 0.36s CPU 0.41s WALL ( 595 calls) cdiaghg:chol : 0.67s CPU 0.74s WALL ( 2820 calls) cdiaghg:inve : 0.40s CPU 0.41s WALL ( 2820 calls) cdiaghg:para : 0.80s CPU 0.79s WALL ( 5640 calls) Called by h_psi: h_psi:vloc : 21.39s CPU 21.89s WALL ( 2890 calls) h_psi:vnl : 2.92s CPU 2.98s WALL ( 2890 calls) add_vuspsi : 1.54s CPU 1.56s WALL ( 2890 calls) General routines calbec : 1.38s CPU 1.42s WALL ( 2890 calls) fft : 0.02s CPU 0.04s WALL ( 273 calls) fftw : 23.98s CPU 24.45s WALL ( 332352 calls) Parallel routines fft_scatter : 9.63s CPU 9.60s WALL ( 332625 calls) PWSCF : 48.81s CPU 51.17s WALL This run was terminated on: 21:18: 0 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=