Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:12:15 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 file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized 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 36 36 10 1659 1659 246 Max 38 38 11 1664 1664 255 Sum 1333 1333 367 59839 59839 8945 bravais-lattice index = 14 lattice parameter (alat) = 7.7541 a.u. unit-cell volume = 618.3042 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 34.00 number of Kohn-Sham states= 42 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)= 7.754113 celldm(2)= 1.000000 celldm(3)= 1.531353 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 1.531353 ) 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 0.653017 ) PseudoPot. # 1 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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 Sb 5.00 121.76000 Sb( 1.00) 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 ) ( 0.7656764 ) 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 ) ( 0.7656764 ) 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 ) ( 0.7656764 ) 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 ) ( 0.7656764 ) 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 ) ( 0.7656764 ) 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 ) ( 0.7656764 ) 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 ) ( 0.7656764 ) 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 ) ( 0.7656764 ) 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 ) ( 0.7656764 ) 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 ) ( 0.7656764 ) 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 ) ( 0.7656764 ) 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 ) ( 0.7656764 ) 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= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1632543), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3265087), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1632543), wk = 0.0612245 k( 6) = ( 0.0000000 0.1649572 -0.3265087), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1632543), wk = 0.0612245 k( 9) = ( 0.0000000 0.3299144 -0.3265087), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1632543), wk = 0.0612245 k( 12) = ( 0.0000000 0.4948717 -0.3265087), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1632543), wk = 0.0612245 k( 15) = ( 0.1428571 0.2474358 -0.3265087), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.4123930 0.1632543), wk = 0.1224490 k( 18) = ( 0.1428571 0.4123930 -0.3265087), wk = 0.0612245 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1632543), wk = 0.0612245 k( 21) = ( 0.1428571 0.5773503 -0.3265087), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1632543), wk = 0.0612245 k( 24) = ( 0.2857143 0.4948717 -0.3265087), wk = 0.0306122 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0612245 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0306122 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0612245 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0306122 k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0612245 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0306122 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0612245 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0306122 k( 16) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.1224490 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0612245 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0612245 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0306122 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0612245 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0306122 Dense grid: 59839 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 446, 42) NL pseudopotentials 0.46 Mb ( 223, 136) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1660) G-vector shells 0.01 Mb ( 774) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.14 Mb ( 446, 168) Each subspace H/S matrix 0.03 Mb ( 42, 42) Each matrix 0.17 Mb ( 136, 2, 42) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 33.77496, renormalised to 34.00000 Starting wfc are 16 randomized atomic wfcs + 26 random wfc total cpu time spent up to now is 2.1 secs per-process dynamical memory: 26.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 10.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.11E-04, avg # of iterations = 4.5 total cpu time spent up to now is 11.6 secs total energy = -270.64748158 Ry Harris-Foulkes estimate = -270.74435912 Ry estimated scf accuracy < 0.14775899 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.35E-04, avg # of iterations = 5.7 total cpu time spent up to now is 15.7 secs total energy = -270.61286013 Ry Harris-Foulkes estimate = -270.79123412 Ry estimated scf accuracy < 0.46473303 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.35E-04, avg # of iterations = 3.7 total cpu time spent up to now is 18.7 secs total energy = -270.70803814 Ry Harris-Foulkes estimate = -270.71404701 Ry estimated scf accuracy < 0.01936938 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.70E-05, avg # of iterations = 4.0 total cpu time spent up to now is 21.4 secs total energy = -270.71021359 Ry Harris-Foulkes estimate = -270.71058372 Ry estimated scf accuracy < 0.00115909 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-06, avg # of iterations = 6.3 total cpu time spent up to now is 25.5 secs total energy = -270.71089171 Ry Harris-Foulkes estimate = -270.71099259 Ry estimated scf accuracy < 0.00030880 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.08E-07, avg # of iterations = 3.0 total cpu time spent up to now is 28.0 secs total energy = -270.71092707 Ry Harris-Foulkes estimate = -270.71092988 Ry estimated scf accuracy < 0.00000697 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-08, avg # of iterations = 5.4 total cpu time spent up to now is 31.7 secs total energy = -270.71093269 Ry Harris-Foulkes estimate = -270.71093384 Ry estimated scf accuracy < 0.00000319 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.39E-09, avg # of iterations = 3.0 total cpu time spent up to now is 34.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7473 PWs) bands (ev): -47.8456 -47.8456 -47.8298 -47.8298 -24.5500 -24.5500 -24.5305 -24.5305 -23.9549 -23.9549 -23.9357 -23.9357 -23.8388 -23.8388 -23.7018 -23.7018 -1.4798 -1.4798 0.7691 0.7691 4.4016 4.4016 7.0289 7.0289 7.2603 7.2603 8.5966 8.5966 9.3714 9.3714 9.3807 9.3807 9.5896 9.5896 9.6121 9.6121 10.1226 10.1226 10.8227 10.8227 10.8694 10.8694 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 0.9730 0.9730 0.8736 0.8736 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1633 ( 7414 PWs) bands (ev): -47.8433 -47.8433 -47.8321 -47.8321 -24.5462 -24.5462 -24.5325 -24.5325 -23.9521 -23.9521 -23.9385 -23.9385 -23.8200 -23.8200 -23.7230 -23.7230 -1.2630 -1.2630 0.2247 0.2247 5.2738 5.2738 7.2371 7.2371 7.4622 7.4622 8.3861 8.3861 8.7566 8.7566 8.9242 8.9242 9.5143 9.5143 9.5219 9.5219 10.2711 10.2711 10.3640 10.3640 10.5545 10.5545 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3265 ( 7462 PWs) bands (ev): -47.8377 -47.8377 -47.8377 -47.8377 -24.5385 -24.5385 -24.5385 -24.5385 -23.9453 -23.9453 -23.9453 -23.9453 -23.7727 -23.7727 -23.7727 -23.7727 -0.6453 -0.6453 -0.6453 -0.6453 7.0090 7.0090 7.0090 7.0090 7.8530 7.8530 7.8530 7.8530 8.0469 8.0469 8.0469 8.0469 9.8947 9.8947 9.8947 9.8947 9.8952 9.8952 9.8952 9.8952 10.6074 10.6074 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 7469 PWs) bands (ev): -47.8454 -47.8454 -47.8296 -47.8296 -24.5509 -24.5509 -24.5323 -24.5323 -23.9573 -23.9573 -23.9375 -23.9375 -23.8385 -23.8385 -23.7018 -23.7018 -1.2653 -1.2653 0.7955 0.7955 4.6626 4.6626 6.8737 6.8737 7.2385 7.2385 8.1382 8.1382 8.7961 8.7961 8.9220 8.9220 9.0115 9.0115 9.7247 9.7247 10.3284 10.3284 10.7009 10.7009 10.8205 10.8207 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 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1633 ( 7455 PWs) bands (ev): -47.8431 -47.8431 -47.8319 -47.8319 -24.5473 -24.5473 -24.5342 -24.5342 -23.9544 -23.9544 -23.9404 -23.9404 -23.8197 -23.8197 -23.7229 -23.7229 -1.0585 -1.0585 0.3230 0.3230 5.3544 5.3544 7.1240 7.1240 7.4334 7.4334 7.7551 7.7551 8.3736 8.3736 8.6191 8.6191 9.3382 9.3382 9.6387 9.6387 10.1919 10.1919 10.3463 10.3463 11.1609 11.1609 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 0.4940 0.4940 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.3265 ( 7452 PWs) bands (ev): -47.8375 -47.8375 -47.8375 -47.8375 -24.5398 -24.5398 -24.5398 -24.5398 -23.9474 -23.9474 -23.9474 -23.9474 -23.7725 -23.7725 -23.7725 -23.7725 -0.4751 -0.4751 -0.4751 -0.4751 6.6367 6.6367 6.6367 6.6367 7.7932 7.7932 7.7932 7.7932 8.0033 8.0033 8.0033 8.0033 9.7435 9.7435 9.7435 9.7435 9.9148 9.9148 9.9148 9.9148 10.9601 10.9601 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 0.0004 0.0004 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 7457 PWs) bands (ev): -47.8450 -47.8450 -47.8291 -47.8291 -24.5532 -24.5532 -24.5363 -24.5363 -23.9628 -23.9628 -23.9416 -23.9416 -23.8377 -23.8377 -23.7017 -23.7017 -0.6711 -0.6711 0.8243 0.8243 5.3833 5.3833 6.0582 6.0582 6.9357 6.9357 7.3082 7.3082 8.0505 8.0505 8.3949 8.3949 8.6442 8.6442 10.0341 10.0341 10.3518 10.3518 10.5515 10.5515 10.6367 10.6367 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1633 ( 7466 PWs) bands (ev): -47.8426 -47.8426 -47.8314 -47.8314 -24.5498 -24.5498 -24.5379 -24.5379 -23.9597 -23.9597 -23.9447 -23.9447 -23.8190 -23.8190 -23.7228 -23.7228 -0.4989 -0.4989 0.5387 0.5387 5.3834 5.3834 6.2391 6.2391 7.0266 7.0266 7.4562 7.4562 8.0140 8.0140 8.2472 8.2472 8.9787 8.9787 9.9482 9.9482 10.0433 10.0433 10.3574 10.3574 10.8015 10.8015 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.3265 ( 7474 PWs) bands (ev): -47.8370 -47.8370 -47.8370 -47.8370 -24.5430 -24.5430 -24.5430 -24.5430 -23.9522 -23.9522 -23.9522 -23.9522 -23.7720 -23.7720 -23.7720 -23.7720 -0.0327 -0.0327 -0.0327 -0.0327 5.7376 5.7376 5.7376 5.7376 7.6981 7.6981 7.6981 7.6981 7.9515 7.9515 7.9515 7.9515 9.4861 9.4861 9.4861 9.4861 10.0672 10.0672 10.0672 10.0672 11.0786 11.0786 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 k = 0.0000 0.4949-0.0000 ( 7447 PWs) bands (ev): -47.8446 -47.8446 -47.8287 -47.8287 -24.5550 -24.5550 -24.5395 -24.5395 -23.9672 -23.9672 -23.9448 -23.9448 -23.8370 -23.8370 -23.7017 -23.7017 0.1019 0.1019 0.6824 0.6824 4.8853 4.8853 6.3551 6.3551 6.6179 6.6179 7.2626 7.2626 7.3763 7.3763 8.1760 8.1760 8.4330 8.4330 10.2837 10.2837 10.3130 10.3130 10.3245 10.3245 10.4217 10.4217 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1633 ( 7471 PWs) bands (ev): -47.8423 -47.8423 -47.8311 -47.8311 -24.5518 -24.5518 -24.5410 -24.5410 -23.9639 -23.9639 -23.9481 -23.9481 -23.8184 -23.8184 -23.7226 -23.7226 0.1967 0.1967 0.6137 0.6137 4.8002 4.8002 5.6082 5.6082 7.1619 7.1619 7.4020 7.4020 7.7233 7.7233 8.0410 8.0410 8.7682 8.7682 10.1177 10.1177 10.2353 10.2353 10.4213 10.4213 10.4865 10.4865 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3265 ( 7492 PWs) bands (ev): -47.8367 -47.8367 -47.8367 -47.8367 -24.5455 -24.5455 -24.5455 -24.5455 -23.9560 -23.9560 -23.9560 -23.9560 -23.7717 -23.7717 -23.7717 -23.7717 0.4176 0.4176 0.4176 0.4176 4.9629 4.9629 4.9629 4.9629 7.5805 7.5805 7.5805 7.5805 7.8482 7.8482 7.8482 7.8482 9.5114 9.5114 9.5114 9.5114 10.3312 10.3312 10.3312 10.3312 10.6696 10.6696 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 k = 0.1429 0.2474-0.0000 ( 7459 PWs) bands (ev): -47.8451 -47.8451 -47.8292 -47.8292 -24.5525 -24.5525 -24.5352 -24.5352 -23.9613 -23.9613 -23.9405 -23.9405 -23.8379 -23.8379 -23.7018 -23.7018 -0.8599 -0.8599 0.8272 0.8272 5.1567 5.1567 6.5741 6.5741 7.0628 7.0628 7.1772 7.1772 8.1265 8.1265 8.3512 8.3512 8.9293 8.9293 9.9587 9.9587 10.3625 10.3625 10.6050 10.6050 10.7879 10.7879 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1633 ( 7468 PWs) bands (ev): -47.8428 -47.8428 -47.8316 -47.8316 -24.5491 -24.5491 -24.5369 -24.5369 -23.9582 -23.9582 -23.9435 -23.9435 -23.8192 -23.8192 -23.7228 -23.7228 -0.6752 -0.6752 0.4827 0.4827 5.4415 5.4415 6.7403 6.7403 7.0053 7.0053 7.3459 7.3459 8.0042 8.0042 8.2124 8.2124 9.3211 9.3211 9.7512 9.7512 10.1489 10.1489 10.3054 10.3054 10.8714 10.8714 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.3265 ( 7472 PWs) bands (ev): -47.8372 -47.8372 -47.8372 -47.8372 -24.5421 -24.5421 -24.5421 -24.5421 -23.9509 -23.9509 -23.9508 -23.9508 -23.7722 -23.7722 -23.7722 -23.7722 -0.1674 -0.1674 -0.1665 -0.1665 6.0490 6.0490 6.0565 6.0565 7.6211 7.6211 7.6269 7.6269 7.9441 7.9441 7.9717 7.9717 9.6500 9.6500 9.6636 9.6636 9.9220 9.9220 9.9270 9.9270 11.2394 11.2394 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 0.2987 0.2987 0.1354 0.1354 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 7489 PWs) bands (ev): -47.8447 -47.8447 -47.8288 -47.8288 -24.5546 -24.5546 -24.5388 -24.5388 -23.9662 -23.9662 -23.9441 -23.9441 -23.8372 -23.8372 -23.7017 -23.7017 -0.1674 -0.1674 0.8041 0.8041 5.4896 5.4896 6.0166 6.0166 6.4277 6.4277 7.0126 7.0126 7.5610 7.5610 7.7924 7.7924 9.0815 9.0815 10.3129 10.3129 10.3186 10.3186 10.4739 10.4739 10.5232 10.5232 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1633 ( 7474 PWs) bands (ev): -47.8424 -47.8424 -47.8311 -47.8311 -24.5513 -24.5513 -24.5403 -24.5403 -23.9630 -23.9630 -23.9473 -23.9473 -23.8186 -23.8186 -23.7227 -23.7227 -0.0366 -0.0366 0.6519 0.6519 5.2878 5.2878 5.7297 5.7297 6.8714 6.8714 7.2673 7.2673 7.5538 7.5538 7.8676 7.8676 9.2759 9.2759 9.9714 9.9714 10.2501 10.2501 10.4016 10.4016 10.5409 10.5409 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.3265 ( 7478 PWs) bands (ev): -47.8368 -47.8368 -47.8368 -47.8368 -24.5450 -24.5450 -24.5448 -24.5448 -23.9553 -23.9553 -23.9550 -23.9550 -23.7718 -23.7718 -23.7717 -23.7717 0.2948 0.2948 0.2974 0.2974 5.3386 5.3386 5.3554 5.3554 7.1890 7.1890 7.2777 7.2777 7.8467 7.8467 7.9034 7.9034 9.6143 9.6143 9.6181 9.6181 10.2207 10.2207 10.2230 10.2230 10.7535 10.7535 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 0.8542 0.8542 0.8155 0.8155 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 7475 PWs) bands (ev): -47.8445 -47.8445 -47.8286 -47.8286 -24.5555 -24.5555 -24.5404 -24.5404 -23.9684 -23.9684 -23.9457 -23.9457 -23.8369 -23.8369 -23.7017 -23.7017 0.4229 0.4229 0.5888 0.5888 4.8162 4.8162 6.2839 6.2839 6.8445 6.8445 6.9530 6.9530 7.0764 7.0764 7.5354 7.5354 9.2018 9.2018 10.2088 10.2088 10.3150 10.3150 10.4292 10.4293 10.5550 10.5550 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1633 ( 7484 PWs) bands (ev): -47.8422 -47.8422 -47.8310 -47.8310 -24.5523 -24.5523 -24.5418 -24.5418 -23.9651 -23.9651 -23.9490 -23.9490 -23.8183 -23.8183 -23.7226 -23.7226 0.4654 0.4654 0.5868 0.5868 4.8028 4.8028 5.6326 5.6326 6.7585 6.7585 7.2376 7.2376 7.5073 7.5073 7.6940 7.6940 9.2996 9.2996 10.1055 10.1055 10.2819 10.2819 10.4124 10.4124 10.5833 10.5833 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.3265 ( 7476 PWs) bands (ev): -47.8366 -47.8366 -47.8366 -47.8366 -24.5463 -24.5463 -24.5461 -24.5461 -23.9572 -23.9572 -23.9569 -23.9569 -23.7716 -23.7716 -23.7716 -23.7716 0.5446 0.5446 0.5485 0.5485 4.9932 4.9932 5.0112 5.0112 6.9740 6.9740 7.0884 7.0884 7.7752 7.7752 7.8593 7.8593 9.6895 9.6895 9.6905 9.6905 10.4362 10.4362 10.4629 10.4629 10.4883 10.4883 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 0.0228 0.0228 0.0212 0.0212 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 7469 PWs) bands (ev): -47.8444 -47.8444 -47.8286 -47.8286 -24.5557 -24.5557 -24.5407 -24.5407 -23.9690 -23.9690 -23.9461 -23.9461 -23.8368 -23.8368 -23.7017 -23.7017 0.4084 0.4084 0.7263 0.7263 5.0967 5.0967 5.9191 5.9191 6.2863 6.2863 6.8285 6.8285 7.2346 7.2346 7.7142 7.7142 9.4936 9.4936 10.1990 10.1990 10.2848 10.2848 10.5685 10.5685 10.5887 10.5887 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1633 ( 7486 PWs) bands (ev): -47.8421 -47.8421 -47.8309 -47.8309 -24.5526 -24.5526 -24.5421 -24.5421 -23.9656 -23.9656 -23.9494 -23.9494 -23.8182 -23.8182 -23.7226 -23.7226 0.4663 0.4663 0.6937 0.6937 5.2333 5.2333 5.5727 5.5727 6.0682 6.0682 7.0988 7.0988 7.4497 7.4497 7.6041 7.6041 9.6415 9.6415 10.0081 10.0081 10.1881 10.1881 10.5443 10.5443 10.6424 10.6424 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 0.4420 0.4420 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.3265 ( 7472 PWs) bands (ev): -47.8365 -47.8365 -47.8365 -47.8365 -24.5466 -24.5466 -24.5463 -24.5463 -23.9578 -23.9578 -23.9573 -23.9573 -23.7716 -23.7716 -23.7715 -23.7715 0.5899 0.5899 0.5955 0.5955 5.3032 5.3032 5.3703 5.3703 6.2990 6.2990 6.4563 6.4563 7.7603 7.7603 7.8337 7.8337 9.8118 9.8118 9.8163 9.8163 10.3171 10.3171 10.3294 10.3295 10.6515 10.6570 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.6384 ev ! total energy = -270.71093317 Ry Harris-Foulkes estimate = -270.71093318 Ry estimated scf accuracy < 7.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -120.57166567 Ry hartree contribution = 69.37961954 Ry xc contribution = -53.22511509 Ry ewald contribution = -166.29341217 Ry smearing contrib. (-TS) = -0.00035979 Ry convergence has been achieved in 8 iterations Writing output data file TiSb.save init_run : 0.86s CPU 0.91s WALL ( 1 calls) electrons : 31.63s CPU 32.11s WALL ( 1 calls) Called by init_run: wfcinit : 0.66s CPU 0.69s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 28.00s CPU 28.39s WALL ( 9 calls) sum_band : 3.12s CPU 3.18s WALL ( 9 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.02s CPU 0.03s WALL ( 9 calls) newd : 0.49s CPU 0.50s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.10s WALL ( 456 calls) cegterg : 26.15s CPU 26.45s WALL ( 216 calls) Called by sum_band: sum_band:bec : 0.47s CPU 0.45s WALL ( 216 calls) addusdens : 0.20s CPU 0.21s WALL ( 9 calls) Called by *egterg: h_psi : 16.18s CPU 16.35s WALL ( 1343 calls) s_psi : 0.65s CPU 0.75s WALL ( 1343 calls) g_psi : 0.07s CPU 0.06s WALL ( 1103 calls) cdiaghg : 6.54s CPU 6.64s WALL ( 1295 calls) cegterg:over : 1.10s CPU 1.03s WALL ( 1103 calls) cegterg:upda : 1.13s CPU 1.17s WALL ( 1103 calls) cegterg:last : 0.31s CPU 0.31s WALL ( 243 calls) cdiaghg:chol : 0.40s CPU 0.40s WALL ( 1295 calls) cdiaghg:inve : 0.18s CPU 0.22s WALL ( 1295 calls) cdiaghg:para : 0.43s CPU 0.39s WALL ( 2590 calls) Called by h_psi: h_psi:vloc : 13.85s CPU 14.00s WALL ( 1343 calls) h_psi:vnl : 2.27s CPU 2.28s WALL ( 1343 calls) add_vuspsi : 1.20s CPU 1.17s WALL ( 1343 calls) General routines calbec : 1.32s CPU 1.37s WALL ( 1559 calls) fft : 0.06s CPU 0.05s WALL ( 173 calls) fftw : 15.21s CPU 15.29s WALL ( 140980 calls) Parallel routines fft_scatter : 5.08s CPU 5.23s WALL ( 141153 calls) PWSCF : 34.66s CPU 39.28s WALL This run was terminated on: 21:12:55 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=