Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:17:10 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); 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 18 18 5 634 634 101 Max 19 19 6 645 645 108 Sum 673 673 199 23031 23031 3729 bravais-lattice index = 14 lattice parameter (alat) = 5.5747 a.u. unit-cell volume = 238.3271 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 24.00 number of Kohn-Sham states= 32 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)= 5.574692 celldm(2)= 1.000000 celldm(3)= 1.588475 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 1.588475 ) 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 0.629535 ) 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 (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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7942373 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7942373 ) 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 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7942373 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7942373 ) 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 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7942373 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7942373 ) 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 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7942373 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7942373 ) 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 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7942373 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7942373 ) 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 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7942373 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7942373 ) 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= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024691 k( 2) = ( 0.0000000 0.0000000 0.1259070), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.2518139), wk = 0.0049383 k( 4) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0148148 k( 5) = ( 0.0000000 0.1283001 0.1259070), wk = 0.0296296 k( 6) = ( 0.0000000 0.1283001 0.2518139), wk = 0.0296296 k( 7) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0148148 k( 8) = ( 0.0000000 0.2566001 0.1259070), wk = 0.0296296 k( 9) = ( 0.0000000 0.2566001 0.2518139), wk = 0.0296296 k( 10) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0148148 k( 11) = ( 0.0000000 0.3849002 0.1259070), wk = 0.0296296 k( 12) = ( 0.0000000 0.3849002 0.2518139), wk = 0.0296296 k( 13) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0148148 k( 14) = ( 0.0000000 0.5132002 0.1259070), wk = 0.0296296 k( 15) = ( 0.0000000 0.5132002 0.2518139), wk = 0.0296296 k( 16) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0148148 k( 17) = ( 0.1111111 0.1924501 0.1259070), wk = 0.0296296 k( 18) = ( 0.1111111 0.1924501 0.2518139), wk = 0.0296296 k( 19) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0296296 k( 20) = ( 0.1111111 0.3207501 0.1259070), wk = 0.0592593 k( 21) = ( 0.1111111 0.3207501 0.2518139), wk = 0.0592593 k( 22) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0296296 k( 23) = ( 0.1111111 0.4490502 0.1259070), wk = 0.0592593 k( 24) = ( 0.1111111 0.4490502 0.2518139), wk = 0.0592593 k( 25) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0148148 k( 26) = ( 0.1111111 0.5773503 0.1259070), wk = 0.0296296 k( 27) = ( 0.1111111 0.5773503 0.2518139), wk = 0.0296296 k( 28) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0148148 k( 29) = ( 0.2222222 0.3849002 0.1259070), wk = 0.0296296 k( 30) = ( 0.2222222 0.3849002 0.2518139), wk = 0.0296296 k( 31) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0296296 k( 32) = ( 0.2222222 0.5132002 0.1259070), wk = 0.0592593 k( 33) = ( 0.2222222 0.5132002 0.2518139), wk = 0.0592593 k( 34) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0049383 k( 35) = ( 0.3333333 0.5773503 0.1259070), wk = 0.0098765 k( 36) = ( 0.3333333 0.5773503 0.2518139), wk = 0.0098765 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024691 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0049383 k( 4) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0148148 k( 5) = ( 0.0000000 0.1111111 0.2000000), wk = 0.0296296 k( 6) = ( 0.0000000 0.1111111 0.4000000), wk = 0.0296296 k( 7) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0148148 k( 8) = ( 0.0000000 0.2222222 0.2000000), wk = 0.0296296 k( 9) = ( 0.0000000 0.2222222 0.4000000), wk = 0.0296296 k( 10) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0148148 k( 11) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0296296 k( 12) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0296296 k( 13) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0148148 k( 14) = ( 0.0000000 0.4444444 0.2000000), wk = 0.0296296 k( 15) = ( 0.0000000 0.4444444 0.4000000), wk = 0.0296296 k( 16) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0148148 k( 17) = ( 0.1111111 0.1111111 0.2000000), wk = 0.0296296 k( 18) = ( 0.1111111 0.1111111 0.4000000), wk = 0.0296296 k( 19) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0296296 k( 20) = ( 0.1111111 0.2222222 0.2000000), wk = 0.0592593 k( 21) = ( 0.1111111 0.2222222 0.4000000), wk = 0.0592593 k( 22) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0296296 k( 23) = ( 0.1111111 0.3333333 0.2000000), wk = 0.0592593 k( 24) = ( 0.1111111 0.3333333 0.4000000), wk = 0.0592593 k( 25) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0148148 k( 26) = ( 0.1111111 0.4444444 0.2000000), wk = 0.0296296 k( 27) = ( 0.1111111 0.4444444 0.4000000), wk = 0.0296296 k( 28) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0148148 k( 29) = ( 0.2222222 0.2222222 0.2000000), wk = 0.0296296 k( 30) = ( 0.2222222 0.2222222 0.4000000), wk = 0.0296296 k( 31) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0296296 k( 32) = ( 0.2222222 0.3333333 0.2000000), wk = 0.0592593 k( 33) = ( 0.2222222 0.3333333 0.4000000), wk = 0.0592593 k( 34) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0049383 k( 35) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0098765 k( 36) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0098765 Dense grid: 23031 G-vectors FFT dimensions: ( 32, 32, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 174, 32) NL pseudopotentials 0.09 Mb ( 87, 68) Each V/rho on FFT grid 0.03 Mb ( 2048) Each G-vector array 0.00 Mb ( 643) G-vector shells 0.00 Mb ( 320) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.34 Mb ( 174, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.07 Mb ( 68, 2, 32) Arrays for rho mixing 0.25 Mb ( 2048, 8) Initial potential from superposition of free atoms starting charge 23.77613, renormalised to 24.00000 Starting wfc are random total cpu time spent up to now is 0.5 secs per-process dynamical memory: 10.9 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 = 7.48E-04, avg # of iterations = 1.2 total cpu time spent up to now is 5.5 secs total energy = -230.68514085 Ry Harris-Foulkes estimate = -230.81155257 Ry estimated scf accuracy < 0.18054711 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.52E-04, avg # of iterations = 3.0 total cpu time spent up to now is 7.1 secs total energy = -230.73745962 Ry Harris-Foulkes estimate = -230.77263906 Ry estimated scf accuracy < 0.06038910 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-04, avg # of iterations = 3.0 total cpu time spent up to now is 8.4 secs total energy = -230.75141307 Ry Harris-Foulkes estimate = -230.75150333 Ry estimated scf accuracy < 0.00029592 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.23E-06, avg # of iterations = 10.1 total cpu time spent up to now is 11.3 secs total energy = -230.75221668 Ry Harris-Foulkes estimate = -230.75222384 Ry estimated scf accuracy < 0.00002433 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-07, avg # of iterations = 1.4 total cpu time spent up to now is 12.3 secs total energy = -230.75221551 Ry Harris-Foulkes estimate = -230.75221754 Ry estimated scf accuracy < 0.00000598 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-08, avg # of iterations = 3.1 total cpu time spent up to now is 13.5 secs total energy = -230.75221625 Ry Harris-Foulkes estimate = -230.75221640 Ry estimated scf accuracy < 0.00000029 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-09, avg # of iterations = 4.0 total cpu time spent up to now is 15.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2863 PWs) bands (ev): -43.5707 -43.5707 -43.4430 -43.4430 -20.3232 -20.3232 -19.9030 -19.9030 -19.5919 -19.5919 -19.3133 -19.3133 -19.2482 -19.2482 -19.2167 -19.2167 7.1306 7.1306 10.6429 10.6429 13.9677 13.9677 14.0553 14.0553 14.0902 14.0902 14.1525 14.1525 14.5376 14.5376 14.5759 14.5759 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1259 ( 2851 PWs) bands (ev): -43.5587 -43.5587 -43.4554 -43.4554 -20.2748 -20.2748 -19.9332 -19.9332 -19.5696 -19.5696 -19.3041 -19.3041 -19.2933 -19.2933 -19.2260 -19.2260 7.4582 7.4582 10.4291 10.4291 13.5294 13.5294 13.9435 13.9436 13.9651 13.9651 13.9821 13.9822 14.3772 14.3775 14.4104 14.4106 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2518 ( 2852 PWs) bands (ev): -43.5269 -43.5269 -43.4875 -43.4875 -20.1545 -20.1545 -20.0229 -20.0229 -19.5027 -19.5027 -19.3984 -19.3984 -19.2800 -19.2800 -19.2502 -19.2502 8.3644 8.3644 9.5630 9.5630 13.2505 13.2505 13.5615 13.5615 13.9053 13.9053 13.9300 13.9300 14.0823 14.0823 14.1093 14.1093 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 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 2861 PWs) bands (ev): -43.5594 -43.5594 -43.4386 -43.4386 -20.3108 -20.3108 -19.9298 -19.9298 -19.6096 -19.6096 -19.3442 -19.3442 -19.2749 -19.2749 -19.2427 -19.2427 7.4690 7.4690 10.9050 10.9050 13.4234 13.4234 13.6032 13.6032 14.3108 14.3114 14.3626 14.3631 14.5281 14.5285 14.7186 14.7243 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 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.1259 ( 2863 PWs) bands (ev): -43.5480 -43.5480 -43.4502 -43.4502 -20.2681 -20.2681 -19.9587 -19.9587 -19.5865 -19.5865 -19.3389 -19.3389 -19.3151 -19.3151 -19.2486 -19.2486 7.7853 7.7853 10.7065 10.7065 13.0645 13.0645 13.6268 13.6268 14.0324 14.0324 14.1410 14.1411 14.3769 14.3769 14.5783 14.5784 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.2518 ( 2857 PWs) bands (ev): -43.5180 -43.5180 -43.4806 -43.4806 -20.1614 -20.1614 -20.0425 -20.0425 -19.5193 -19.5193 -19.4201 -19.4201 -19.3056 -19.3056 -19.2734 -19.2734 8.6631 8.6631 9.8401 9.8401 12.9793 12.9793 13.4392 13.4392 13.7757 13.7757 14.0814 14.0814 14.0956 14.0956 14.2805 14.2805 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 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0000 ( 2878 PWs) bands (ev): -43.5297 -43.5297 -43.4282 -43.4282 -20.2843 -20.2843 -20.0066 -20.0066 -19.6508 -19.6508 -19.4106 -19.4106 -19.3742 -19.3742 -19.2752 -19.2752 8.4067 8.4067 11.4702 11.4702 12.5529 12.5529 13.0042 13.0042 14.0433 14.0433 14.3567 14.3567 14.4113 14.4113 14.9716 14.9717 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.1259 ( 2868 PWs) bands (ev): -43.5201 -43.5201 -43.4380 -43.4380 -20.2576 -20.2576 -20.0319 -20.0319 -19.6262 -19.6262 -19.4183 -19.4183 -19.3849 -19.3849 -19.2848 -19.2848 8.6796 8.6796 11.3285 11.3285 12.3573 12.3573 13.0895 13.0895 13.8378 13.8378 14.2674 14.2674 14.3496 14.3496 15.0483 15.0484 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.2518 ( 2881 PWs) bands (ev): -43.4948 -43.4948 -43.4634 -43.4634 -20.1872 -20.1872 -20.1004 -20.1004 -19.5620 -19.5620 -19.4822 -19.4822 -19.3585 -19.3585 -19.3166 -19.3166 9.4396 9.4396 10.4870 10.4870 12.5831 12.5831 13.1008 13.1008 13.5608 13.5608 13.9390 13.9390 14.4649 14.4649 14.7545 14.7546 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 2874 PWs) bands (ev): -43.4927 -43.4927 -43.4194 -43.4194 -20.2653 -20.2653 -20.1120 -20.1120 -19.6776 -19.6776 -19.4878 -19.4878 -19.4705 -19.4705 -19.3121 -19.3121 9.6788 9.6788 11.6032 11.6032 11.8782 11.8782 12.6978 12.6978 14.0070 14.0070 14.0850 14.0850 14.1050 14.1050 15.8570 15.8844 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1259 ( 2878 PWs) bands (ev): -43.4857 -43.4857 -43.4264 -43.4264 -20.2593 -20.2593 -20.1316 -20.1316 -19.6554 -19.6554 -19.5155 -19.5155 -19.4434 -19.4434 -19.3199 -19.3199 9.8347 9.8347 11.4738 11.4738 11.9601 11.9601 12.7662 12.7662 13.7905 13.7905 14.1712 14.1712 14.2711 14.2711 15.8112 15.8116 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2518 ( 2880 PWs) bands (ev): -43.4674 -43.4674 -43.4448 -43.4448 -20.2320 -20.2320 -20.1814 -20.1814 -19.6064 -19.6064 -19.5562 -19.5562 -19.3991 -19.3991 -19.3499 -19.3499 10.2781 10.2781 10.9102 10.9102 12.3857 12.3857 12.7963 12.7963 13.7110 13.7110 14.0546 14.0546 14.6229 14.6229 15.2503 15.2503 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0000 ( 2890 PWs) bands (ev): -43.4643 -43.4643 -43.4178 -43.4178 -20.2543 -20.2543 -20.1995 -20.1995 -19.6634 -19.6634 -19.5729 -19.5729 -19.5035 -19.5035 -19.3395 -19.3395 10.7427 10.7427 11.3035 11.3035 11.5212 11.5212 12.6404 12.6404 13.8091 13.8091 13.9179 13.9179 14.3909 14.3909 16.5104 16.5110 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.1259 ( 2881 PWs) bands (ev): -43.4598 -43.4598 -43.4222 -43.4222 -20.2658 -20.2658 -20.2105 -20.2105 -19.6505 -19.6505 -19.5893 -19.5893 -19.4705 -19.4705 -19.3450 -19.3450 10.6180 10.6180 11.2368 11.2368 11.9557 11.9557 12.4238 12.4238 14.0142 14.0142 14.2109 14.2109 14.3854 14.3854 16.2916 16.2920 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.2518 ( 2878 PWs) bands (ev): -43.4482 -43.4482 -43.4338 -43.4338 -20.2693 -20.2693 -20.2435 -20.2435 -19.6269 -19.6269 -19.6059 -19.6059 -19.4155 -19.4155 -19.3684 -19.3684 10.6472 10.6472 10.9563 10.9563 12.3265 12.3265 12.5949 12.5949 14.1914 14.1914 14.5986 14.5986 14.6673 14.6673 15.4452 15.4452 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 2866 PWs) bands (ev): -43.5389 -43.5389 -43.4312 -43.4312 -20.2913 -20.2913 -19.9813 -19.9813 -19.6385 -19.6385 -19.3948 -19.3948 -19.3384 -19.3384 -19.2704 -19.2704 8.1103 8.1103 11.3437 11.3437 12.7940 12.7940 13.1158 13.1158 14.1481 14.1481 14.2737 14.2737 14.6778 14.6778 14.7623 14.7634 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.1259 ( 2863 PWs) bands (ev): -43.5287 -43.5287 -43.4415 -43.4415 -20.2595 -20.2595 -20.0078 -20.0078 -19.6142 -19.6142 -19.3954 -19.3954 -19.3624 -19.3624 -19.2780 -19.2780 8.4002 8.4002 11.1829 11.1829 12.5361 12.5361 13.1931 13.1931 13.9343 13.9343 14.2163 14.2163 14.3868 14.3868 14.8370 14.8371 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.2518 ( 2885 PWs) bands (ev): -43.5019 -43.5019 -43.4686 -43.4686 -20.1777 -20.1777 -20.0810 -20.0810 -19.5493 -19.5493 -19.4610 -19.4610 -19.3466 -19.3466 -19.3059 -19.3059 9.2081 9.2081 10.3171 10.3171 12.6774 12.6774 13.2103 13.2103 13.5707 13.5707 13.9309 13.9309 14.3955 14.3955 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0000 ( 2887 PWs) bands (ev): -43.5054 -43.5054 -43.4217 -43.4217 -20.2691 -20.2691 -20.0707 -20.0707 -19.6685 -19.6685 -19.4674 -19.4674 -19.4335 -19.4335 -19.3121 -19.3121 9.2425 9.2425 11.7972 11.7972 12.1307 12.1307 12.6059 12.6059 13.8733 13.8733 14.0043 14.0043 14.4029 14.4029 15.2380 15.2381 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.1259 ( 2875 PWs) bands (ev): -43.4974 -43.4974 -43.4297 -43.4297 -20.2551 -20.2551 -20.0928 -20.0928 -19.6458 -19.6458 -19.4817 -19.4817 -19.4288 -19.4288 -19.3176 -19.3176 9.4616 9.4616 11.6723 11.6723 12.0771 12.0771 12.7207 12.7207 13.6852 13.6852 14.1206 14.1206 14.2819 14.2819 15.2585 15.2585 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.2518 ( 2875 PWs) bands (ev): -43.4766 -43.4766 -43.4507 -43.4507 -20.2126 -20.2126 -20.1489 -20.1489 -19.5968 -19.5968 -19.5232 -19.5232 -19.3992 -19.3992 -19.3421 -19.3421 10.0696 10.0696 10.9105 10.9105 12.4844 12.4844 12.8814 12.8814 13.4309 13.4309 13.7508 13.7508 14.5761 14.5761 15.0314 15.0314 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 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0000 ( 2886 PWs) bands (ev): -43.4717 -43.4717 -43.4174 -43.4174 -20.2564 -20.2564 -20.1642 -20.1642 -19.6655 -19.6655 -19.5434 -19.5434 -19.5041 -19.5041 -19.3532 -19.3532 10.4837 10.4837 11.6215 11.6215 11.6795 11.6795 12.4982 12.4982 13.6811 13.6811 14.0451 14.0451 14.2833 14.2833 15.9767 15.9770 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.1259 ( 2888 PWs) bands (ev): -43.4665 -43.4665 -43.4226 -43.4226 -20.2598 -20.2598 -20.1801 -20.1801 -19.6546 -19.6546 -19.5620 -19.5620 -19.4746 -19.4746 -19.3547 -19.3547 10.5239 10.5239 11.4921 11.4921 11.9167 11.9167 12.5698 12.5698 13.6875 13.6875 14.0236 14.0236 14.3440 14.3440 15.8854 15.8858 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.2518 ( 2872 PWs) bands (ev): -43.4529 -43.4529 -43.4362 -43.4362 -20.2531 -20.2531 -20.2177 -20.2177 -19.6401 -19.6401 -19.5750 -19.5750 -19.4307 -19.4307 -19.3674 -19.3674 10.7273 10.7273 11.1187 11.1187 12.3874 12.3874 12.7705 12.7705 13.5886 13.5886 13.8742 13.8742 14.7079 14.7079 15.3070 15.3070 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.0000 ( 2876 PWs) bands (ev): -43.4553 -43.4553 -43.4188 -43.4188 -20.2444 -20.2444 -20.2143 -20.2143 -19.6405 -19.6405 -19.5937 -19.5937 -19.5263 -19.5263 -19.3714 -19.3714 11.1520 11.1520 11.3602 11.3602 11.5218 11.5218 12.5090 12.5090 13.6816 13.6816 13.8373 13.8373 14.4872 14.4872 16.5619 16.5638 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.1259 ( 2899 PWs) bands (ev): -43.4518 -43.4518 -43.4222 -43.4222 -20.2594 -20.2594 -20.2223 -20.2223 -19.6463 -19.6463 -19.6012 -19.6012 -19.4885 -19.4885 -19.3713 -19.3713 10.8938 10.8938 11.3868 11.3868 12.0913 12.0913 12.2765 12.2765 13.6628 13.6628 14.1247 14.1247 14.5081 14.5081 16.2311 16.2312 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.2518 ( 2880 PWs) bands (ev): -43.4427 -43.4427 -43.4314 -43.4314 -20.2711 -20.2711 -20.2473 -20.2473 -19.6574 -19.6574 -19.5947 -19.5947 -19.4389 -19.4389 -19.3769 -19.3769 10.8723 10.8723 11.1520 11.1520 12.3938 12.3938 12.6905 12.6905 13.6024 13.6024 14.1580 14.1580 14.8995 14.8995 15.4923 15.4924 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 2896 PWs) bands (ev): -43.4745 -43.4745 -43.4174 -43.4174 -20.2549 -20.2549 -20.1450 -20.1450 -19.6599 -19.6599 -19.5393 -19.5393 -19.4952 -19.4952 -19.3752 -19.3752 10.4128 10.4128 11.8012 11.8012 12.0875 12.0875 12.1358 12.1358 13.5323 13.5323 14.1350 14.1350 14.2175 14.2175 15.5432 15.5433 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.1259 ( 2891 PWs) bands (ev): -43.4690 -43.4690 -43.4229 -43.4229 -20.2543 -20.2543 -20.1628 -20.1628 -19.6534 -19.6534 -19.5474 -19.5474 -19.4813 -19.4813 -19.3695 -19.3695 10.5351 10.5351 11.6495 11.6495 12.2540 12.2540 12.2954 12.2954 13.5409 13.5409 13.8805 13.8805 14.2340 14.2340 15.5462 15.5463 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.2518 ( 2868 PWs) bands (ev): -43.4548 -43.4548 -43.4371 -43.4371 -20.2426 -20.2426 -20.2016 -20.2016 -19.6488 -19.6488 -19.5540 -19.5540 -19.4508 -19.4508 -19.3695 -19.3695 10.8683 10.8683 11.3015 11.3015 12.5866 12.5866 12.6654 12.6654 13.3674 13.3674 13.3913 13.3913 14.5031 14.5031 15.1265 15.1265 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 0.1519 0.1519 0.0300 0.0300 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.0000 ( 2892 PWs) bands (ev): -43.4488 -43.4488 -43.4201 -43.4201 -20.2404 -20.2404 -20.2008 -20.2008 -19.6242 -19.6242 -19.5861 -19.5861 -19.5491 -19.5491 -19.4303 -19.4303 11.4003 11.4003 11.6331 11.6331 11.8155 11.8155 12.2016 12.2016 13.4747 13.4747 13.7759 13.7759 14.5738 14.5738 16.0587 16.0590 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.1259 ( 2895 PWs) bands (ev): -43.4461 -43.4461 -43.4228 -43.4228 -20.2491 -20.2491 -20.2133 -20.2133 -19.6608 -19.6608 -19.5782 -19.5782 -19.5140 -19.5140 -19.4138 -19.4138 11.3075 11.3075 11.7380 11.7380 11.9808 11.9808 12.3339 12.3339 13.4394 13.4394 13.6104 13.6104 14.5839 14.5839 15.9863 15.9864 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 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.2518 ( 2880 PWs) bands (ev): -43.4388 -43.4388 -43.4300 -43.4300 -20.2627 -20.2627 -20.2329 -20.2329 -19.6907 -19.6907 -19.5755 -19.5755 -19.4777 -19.4777 -19.3867 -19.3867 11.3583 11.3583 11.5694 11.5694 12.4428 12.4428 12.8472 12.8472 13.0201 13.0201 13.3517 13.3517 14.7546 14.7546 15.2474 15.2474 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 0.3617 0.3617 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 2928 PWs) bands (ev): -43.4304 -43.4304 -43.4304 -43.4304 -20.2266 -20.2266 -20.2170 -20.2170 -19.6178 -19.6178 -19.5816 -19.5816 -19.5496 -19.5496 -19.4957 -19.4957 11.6481 11.6481 11.9086 11.9086 11.9250 11.9250 12.0118 12.0118 13.5050 13.5050 13.5192 13.5192 14.7681 14.7681 16.2942 16.3062 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1259 ( 2880 PWs) bands (ev): -43.4304 -43.4304 -43.4304 -43.4304 -20.2359 -20.2359 -20.2287 -20.2287 -19.6755 -19.6755 -19.5651 -19.5651 -19.5294 -19.5294 -19.4516 -19.4516 11.7612 11.7612 11.9997 11.9997 12.0138 12.0138 12.0509 12.0509 13.3650 13.3650 13.3760 13.3760 14.7346 14.7346 16.0132 16.0132 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 0.1753 0.1753 0.0868 0.0868 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2518 ( 2883 PWs) bands (ev): -43.4304 -43.4304 -43.4304 -43.4304 -20.2644 -20.2644 -20.2330 -20.2330 -19.7158 -19.7158 -19.5759 -19.5759 -19.4987 -19.4987 -19.3950 -19.3950 11.9892 11.9892 12.0962 12.0962 12.1877 12.1877 12.1970 12.1970 13.1116 13.1116 13.1196 13.1196 14.7874 14.7874 15.2253 15.2254 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.3440 ev ! total energy = -230.75221634 Ry Harris-Foulkes estimate = -230.75221634 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -80.15459650 Ry hartree contribution = 47.00736205 Ry xc contribution = -28.59322713 Ry ewald contribution = -169.01162546 Ry smearing contrib. (-TS) = -0.00012930 Ry convergence has been achieved in 7 iterations Writing output data file Ti.save init_run : 0.36s CPU 0.41s WALL ( 1 calls) electrons : 13.98s CPU 14.54s WALL ( 1 calls) Called by init_run: wfcinit : 0.34s CPU 0.37s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 13.03s CPU 13.50s WALL ( 8 calls) sum_band : 0.93s CPU 0.97s WALL ( 8 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.01s CPU 0.01s WALL ( 8 calls) mix_rho : 0.01s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 612 calls) cegterg : 12.57s CPU 12.91s WALL ( 288 calls) Called by sum_band: Called by *egterg: h_psi : 7.10s CPU 7.26s WALL ( 1558 calls) g_psi : 0.03s CPU 0.02s WALL ( 1234 calls) cdiaghg : 4.62s CPU 4.76s WALL ( 1486 calls) cegterg:over : 0.39s CPU 0.43s WALL ( 1234 calls) cegterg:upda : 0.28s CPU 0.31s WALL ( 1234 calls) cegterg:last : 0.13s CPU 0.14s WALL ( 362 calls) cdiaghg:chol : 0.25s CPU 0.25s WALL ( 1486 calls) cdiaghg:inve : 0.10s CPU 0.11s WALL ( 1486 calls) cdiaghg:para : 0.24s CPU 0.30s WALL ( 2972 calls) Called by h_psi: h_psi:vloc : 6.36s CPU 6.44s WALL ( 1558 calls) h_psi:vnl : 0.73s CPU 0.81s WALL ( 1558 calls) add_vuspsi : 0.36s CPU 0.42s WALL ( 1558 calls) General routines calbec : 0.37s CPU 0.38s WALL ( 1558 calls) fft : 0.02s CPU 0.01s WALL ( 137 calls) fftw : 6.82s CPU 6.92s WALL ( 142640 calls) Parallel routines fft_scatter : 3.59s CPU 3.60s WALL ( 142777 calls) PWSCF : 15.27s CPU 17.98s WALL This run was terminated on: 21:17:28 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=