Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:44:18 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 107 107 29 2749 2749 397 Max 108 108 30 2751 2751 400 Sum 7705 7705 2107 197955 197955 28743 bravais-lattice index = 14 lattice parameter (alat) = 18.6724 a.u. unit-cell volume = 2046.9571 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 2 number of electrons = 120.00 number of Kohn-Sham states= 144 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)= 18.672382 celldm(2)= 1.000000 celldm(3)= 0.363060 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 0.363060 ) 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 2.754362 ) PseudoPot. # 1 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 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 Se 6.00 78.96000 Se( 1.00) Ti 12.00 47.86700 Ti( 1.00) 12 Sym. Ops., with inversion, found ( 6 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 ) ( -0.1815302 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.1815302 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.1815302 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 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 = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 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 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 8) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.1815302 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -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 ) ( -0.1815302 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -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 ) ( -0.1815302 ) isym = 11 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(11) = ( 0 -1 0 ) ( 1 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 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(12) = ( 1 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 ) double point group C_6h (6/m) there are 24 classes and 12 irreducible representations the character table: E -E C6 -C6 C3 -C3 C2 -C2 C3^2 -C3^2 C6^5 -C6^5 G_7+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_9+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_11+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_7- 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8- 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_9- 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10- 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_11- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 i -i S3^5 -S3^5 S6^5 -S6^5 s_h -s_h S6 -S6 S3 -S3 G_7+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_9+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_11+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_7- -1.00 1.00 -0.87 0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 -0.87 0.87 G_8- -1.00 1.00 -0.87 0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 -0.87 0.87 G_9- -1.00 1.00 0.87 -0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 0.87 -0.87 G_10- -1.00 1.00 0.87 -0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 0.87 -0.87 G_11- -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_12- -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 imaginary part E -E C6 -C6 C3 -C3 C2 -C2 C3^2 -C3^2 C6^5 -C6^5 G_7+ 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8+ 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_9+ 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10+ 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_11+ 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12+ 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_7- 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8- 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_9- 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10- 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_11- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 i -i S3^5 -S3^5 S6^5 -S6^5 s_h -s_h S6 -S6 S3 -S3 G_7+ 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8+ 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_9+ 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10+ 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_11+ 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12+ 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_7- 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_8- 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_9- 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_10- 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_11- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_12- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C6 3 60 deg rotation - cryst. axis [0,0,1] -C6 -3 60 deg rotation - cryst. axis [0,0,1] E C3 5 120 deg rotation - cryst. axis [0,0,1] -C3 -5 120 deg rotation - cryst. axis [0,0,1] E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E C3^2 6 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -6 120 deg rotation - cryst. axis [0,0,-1] E C6^5 4 60 deg rotation - cryst. axis [0,0,-1] -C6^5 -4 60 deg rotation - cryst. axis [0,0,-1] E i 7 inversion -i -7 inversion E S3^5 9 inv. 60 deg rotation - cryst. axis [0,0,1] -S3^5 -9 inv. 60 deg rotation - cryst. axis [0,0,1] E S6^5 11 inv. 120 deg rotation - cryst. axis [0,0,1] -S6^5 -11 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h 8 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -8 inv. 180 deg rotation - cart. axis [0,0,1] E S6 12 inv. 120 deg rotation - cryst. axis [0,0,-1] -S6 -12 inv. 120 deg rotation - cryst. axis [0,0,-1] E S3 10 inv. 60 deg rotation - cryst. axis [0,0,-1] -S3 -10 inv. 60 deg rotation - cryst. axis [0,0,-1] E Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0158730 k( 2) = ( 0.0000000 0.0000000 0.3934804), wk = 0.0317460 k( 3) = ( 0.0000000 0.0000000 0.7869607), wk = 0.0317460 k( 4) = ( 0.0000000 0.0000000 1.1804411), wk = 0.0317460 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0952381 k( 6) = ( 0.0000000 0.3849002 0.3934804), wk = 0.1904762 k( 7) = ( 0.0000000 0.3849002 0.7869607), wk = 0.1904762 k( 8) = ( 0.0000000 0.3849002 1.1804411), wk = 0.1904762 k( 9) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0317460 k( 10) = ( 0.3333333 0.5773503 0.3934804), wk = 0.0634921 k( 11) = ( 0.3333333 0.5773503 0.7869607), wk = 0.0634921 k( 12) = ( 0.3333333 0.5773503 1.1804411), wk = 0.0634921 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0158730 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0317460 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0317460 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0317460 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0952381 k( 6) = ( 0.0000000 0.3333333 0.1428571), wk = 0.1904762 k( 7) = ( 0.0000000 0.3333333 0.2857143), wk = 0.1904762 k( 8) = ( 0.0000000 0.3333333 0.4285714), wk = 0.1904762 k( 9) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0317460 k( 10) = ( 0.3333333 0.3333333 0.1428571), wk = 0.0634921 k( 11) = ( 0.3333333 0.3333333 0.2857143), wk = 0.0634921 k( 12) = ( 0.3333333 0.3333333 0.4285714), wk = 0.0634921 Dense grid: 197955 G-vectors FFT dimensions: ( 108, 108, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.52 Mb ( 694, 144) NL pseudopotentials 1.67 Mb ( 347, 316) Each V/rho on FFT grid 0.18 Mb ( 11664) Each G-vector array 0.02 Mb ( 2751) G-vector shells 0.01 Mb ( 1330) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.10 Mb ( 694, 576) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 1.39 Mb ( 316, 2, 144) Arrays for rho mixing 1.42 Mb ( 11664, 8) Initial potential from superposition of free atoms starting charge 119.32778, renormalised to 120.00000 Starting wfc are 64 randomized atomic wfcs + 80 random wfc total cpu time spent up to now is 5.9 secs per-process dynamical memory: 65.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 10.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.63E-04, avg # of iterations = 8.1 total cpu time spent up to now is 67.6 secs total energy = -859.91077988 Ry Harris-Foulkes estimate = -860.21292950 Ry estimated scf accuracy < 0.44296460 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.69E-04, avg # of iterations = 4.9 total cpu time spent up to now is 93.6 secs total energy = -859.83500676 Ry Harris-Foulkes estimate = -860.28168625 Ry estimated scf accuracy < 1.07039434 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.69E-04, avg # of iterations = 3.9 total cpu time spent up to now is 112.4 secs total energy = -860.05090658 Ry Harris-Foulkes estimate = -860.14652853 Ry estimated scf accuracy < 0.29576387 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-04, avg # of iterations = 2.4 total cpu time spent up to now is 127.0 secs total energy = -860.08916778 Ry Harris-Foulkes estimate = -860.09589684 Ry estimated scf accuracy < 0.01722962 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-05, avg # of iterations = 6.7 total cpu time spent up to now is 149.9 secs total energy = -860.09696983 Ry Harris-Foulkes estimate = -860.09731533 Ry estimated scf accuracy < 0.00113373 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.45E-07, avg # of iterations = 4.6 total cpu time spent up to now is 167.7 secs total energy = -860.09706763 Ry Harris-Foulkes estimate = -860.09718922 Ry estimated scf accuracy < 0.00036663 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-07, avg # of iterations = 3.2 total cpu time spent up to now is 183.4 secs total energy = -860.09712077 Ry Harris-Foulkes estimate = -860.09712434 Ry estimated scf accuracy < 0.00001217 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-08, avg # of iterations = 7.1 total cpu time spent up to now is 206.7 secs total energy = -860.09712796 Ry Harris-Foulkes estimate = -860.09712833 Ry estimated scf accuracy < 0.00000142 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-09, avg # of iterations = 2.2 total cpu time spent up to now is 220.8 secs total energy = -860.09712801 Ry Harris-Foulkes estimate = -860.09712811 Ry estimated scf accuracy < 0.00000033 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-10, avg # of iterations = 3.8 total cpu time spent up to now is 238.0 secs total energy = -860.09712809 Ry Harris-Foulkes estimate = -860.09712810 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.80E-12, avg # of iterations = 2.8 total cpu time spent up to now is 252.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 24715 PWs) bands (ev): -48.6545 -48.6545 -48.6469 -48.6469 -48.6469 -48.6469 -48.6427 -48.6427 -48.6354 -48.6354 -48.6354 -48.6354 -25.3756 -25.3756 -25.3753 -25.3753 -25.3594 -25.3594 -25.3439 -25.3439 -25.3429 -25.3429 -25.3232 -25.3232 -24.7591 -24.7591 -24.7564 -24.7564 -24.7561 -24.7561 -24.7258 -24.7258 -24.7189 -24.7189 -24.7083 -24.7083 -24.6764 -24.6764 -24.6623 -24.6623 -24.6415 -24.6415 -24.6381 -24.6381 -24.6298 -24.6298 -24.5985 -24.5985 -6.1538 -6.1538 -5.6461 -5.6461 -4.6860 -4.6860 -4.6832 -4.6832 -4.6832 -4.6832 -4.6811 -4.6811 -4.5136 -4.5136 -4.2676 -4.2676 3.0142 3.0142 3.0996 3.0996 3.1719 3.1719 3.2042 3.2042 3.9352 3.9352 4.1790 4.1790 4.3440 4.3440 4.5159 4.5159 4.6201 4.6201 4.6280 4.6280 4.7416 4.7416 4.9764 4.9764 5.5092 5.5092 6.2481 6.2481 6.3038 6.3038 6.3315 6.3315 6.3662 6.3662 6.4217 6.4217 6.5065 6.5065 6.5440 6.5440 6.6159 6.6159 7.2491 7.2491 7.5389 7.5389 7.6217 7.6217 8.0343 8.0343 8.2096 8.2096 8.6698 8.6698 8.6856 8.6856 8.6901 8.6901 8.7139 8.7139 8.9891 8.9891 8.9977 8.9977 9.2092 9.2092 9.8911 9.8911 9.9157 9.9157 9.9229 9.9229 9.9280 9.9280 10.1598 10.1598 10.2009 10.2009 10.4215 10.4215 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.3935 ( 24733 PWs) bands (ev): -48.6533 -48.6533 -48.6458 -48.6458 -48.6458 -48.6458 -48.6427 -48.6427 -48.6354 -48.6354 -48.6354 -48.6354 -25.3773 -25.3773 -25.3769 -25.3769 -25.3620 -25.3620 -25.3487 -25.3487 -25.3479 -25.3479 -25.3295 -25.3295 -24.7622 -24.7622 -24.7597 -24.7597 -24.7594 -24.7594 -24.7304 -24.7304 -24.7262 -24.7262 -24.7156 -24.7156 -24.6735 -24.6735 -24.6619 -24.6619 -24.6415 -24.6415 -24.6383 -24.6383 -24.6272 -24.6272 -24.5989 -24.5989 -5.9979 -5.9979 -5.5600 -5.5600 -4.6041 -4.6041 -4.6014 -4.6014 -4.5960 -4.5960 -4.5942 -4.5942 -4.5070 -4.5070 -4.2252 -4.2252 3.1482 3.1482 3.2315 3.2315 3.2376 3.2376 3.2768 3.2768 3.7151 3.7151 3.9455 3.9455 4.3448 4.3448 4.5130 4.5130 4.5974 4.5974 4.6546 4.6546 4.6735 4.6735 4.7468 4.7468 5.5456 5.5456 5.8571 5.8571 5.9683 5.9683 6.0262 6.0262 6.0639 6.0639 6.0722 6.0722 6.3210 6.3210 6.3820 6.3820 6.4795 6.4795 6.7168 6.7168 7.0053 7.0053 7.0957 7.0957 8.4470 8.4470 8.5895 8.5895 8.6006 8.6006 8.6230 8.6230 8.6449 8.6449 8.9525 8.9525 9.0695 9.0695 9.4339 9.4339 9.4772 9.4772 9.8420 9.8420 9.8549 9.8549 9.9147 9.9147 10.0145 10.0145 10.0413 10.0413 10.2609 10.2609 10.4852 10.4852 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.7870 ( 24787 PWs) bands (ev): -48.6502 -48.6502 -48.6429 -48.6429 -48.6428 -48.6428 -48.6428 -48.6428 -48.6357 -48.6357 -48.6357 -48.6357 -25.3808 -25.3808 -25.3802 -25.3802 -25.3673 -25.3673 -25.3607 -25.3607 -25.3605 -25.3605 -25.3449 -25.3449 -24.7677 -24.7677 -24.7662 -24.7662 -24.7654 -24.7654 -24.7430 -24.7430 -24.7422 -24.7422 -24.7324 -24.7324 -24.6660 -24.6660 -24.6590 -24.6590 -24.6420 -24.6420 -24.6397 -24.6397 -24.6206 -24.6206 -24.6010 -24.6010 -5.5919 -5.5919 -5.3481 -5.3481 -4.4958 -4.4958 -4.4056 -4.4056 -4.4034 -4.4034 -4.3899 -4.3899 -4.3890 -4.3890 -4.1624 -4.1624 2.8274 2.8274 3.1520 3.1520 3.2304 3.2304 3.2671 3.2671 3.4031 3.4031 3.4400 3.4400 4.3926 4.3926 4.5720 4.5720 4.6059 4.6059 4.6718 4.6718 4.6967 4.6967 4.8148 4.8148 5.4527 5.4527 5.4705 5.4705 5.5138 5.5138 5.5821 5.5821 5.6278 5.6278 5.7355 5.7355 5.7715 5.7715 5.9791 5.9791 6.0008 6.0008 6.2622 6.2622 6.2778 6.2778 6.4007 6.4007 8.4082 8.4082 8.4356 8.4356 8.4595 8.4595 8.4648 8.4648 8.8749 8.8749 9.3264 9.3264 9.5457 9.5457 9.6937 9.6937 9.8947 9.8947 9.9088 9.9088 9.9150 9.9150 9.9224 9.9224 10.0102 10.0102 10.0284 10.0284 10.2485 10.2485 10.4923 10.4923 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1140 0.1140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 1.1804 ( 24728 PWs) bands (ev): -48.6468 -48.6468 -48.6442 -48.6442 -48.6395 -48.6395 -48.6395 -48.6395 -48.6369 -48.6369 -48.6369 -48.6369 -25.3811 -25.3811 -25.3804 -25.3804 -25.3739 -25.3739 -25.3735 -25.3735 -25.3688 -25.3688 -25.3609 -25.3609 -24.7692 -24.7692 -24.7683 -24.7683 -24.7682 -24.7682 -24.7594 -24.7594 -24.7522 -24.7522 -24.7482 -24.7482 -24.6578 -24.6578 -24.6553 -24.6553 -24.6434 -24.6434 -24.6428 -24.6428 -24.6125 -24.6125 -24.6055 -24.6055 -5.1796 -5.1796 -5.1407 -5.1407 -4.4397 -4.4397 -4.2422 -4.2422 -4.2255 -4.2255 -4.2242 -4.2242 -4.2161 -4.2161 -4.2157 -4.2157 2.2358 2.2358 2.4274 2.4274 3.0930 3.0930 3.1270 3.1270 3.2311 3.2311 3.2594 3.2594 4.3834 4.3834 4.6148 4.6148 4.7773 4.7773 4.7870 4.7870 4.8399 4.8399 4.8677 4.8677 5.2395 5.2395 5.3290 5.3290 5.3475 5.3475 5.4260 5.4260 5.4758 5.4758 5.6030 5.6030 5.6435 5.6435 5.8571 5.8571 5.8759 5.8759 5.9603 5.9603 6.0088 6.0088 6.0616 6.0616 8.1750 8.1750 8.1924 8.1924 8.2374 8.2374 8.2425 8.2425 8.9718 8.9718 9.2391 9.2391 9.8369 9.8369 9.9545 9.9545 9.9557 9.9557 10.0403 10.0403 10.0591 10.0591 10.0621 10.0621 10.2183 10.2183 10.2193 10.2193 10.2379 10.2379 10.3459 10.3486 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 24776 PWs) bands (ev): -48.6534 -48.6534 -48.6496 -48.6496 -48.6469 -48.6469 -48.6401 -48.6401 -48.6364 -48.6364 -48.6354 -48.6354 -25.3755 -25.3755 -25.3733 -25.3733 -25.3650 -25.3650 -25.3434 -25.3434 -25.3369 -25.3369 -25.3262 -25.3262 -24.7587 -24.7587 -24.7573 -24.7573 -24.7565 -24.7565 -24.7237 -24.7237 -24.7181 -24.7181 -24.7108 -24.7108 -24.6718 -24.6718 -24.6626 -24.6626 -24.6509 -24.6509 -24.6399 -24.6399 -24.6181 -24.6181 -24.6027 -24.6027 -6.0627 -6.0627 -5.7761 -5.7761 -4.8349 -4.8349 -4.8337 -4.8337 -4.5559 -4.5559 -4.4787 -4.4787 -4.4357 -4.4357 -4.3139 -4.3139 2.5776 2.5776 2.6688 2.6688 3.1994 3.1994 3.5126 3.5126 4.2444 4.2444 4.3009 4.3009 4.4908 4.4908 4.6761 4.6761 4.7343 4.7343 4.8659 4.8659 4.9001 4.9001 5.2100 5.2100 5.5058 5.5058 5.9225 5.9225 6.0918 6.0918 6.3042 6.3042 6.3596 6.3596 6.4892 6.4892 6.5383 6.5383 6.5596 6.5596 6.6665 6.6665 6.6977 6.6977 7.2864 7.2864 7.5211 7.5211 7.6493 7.6493 7.9225 7.9225 8.5127 8.5127 8.5992 8.5992 9.0166 9.0166 9.1844 9.1844 9.1979 9.1979 9.2662 9.2662 9.2827 9.2827 9.7575 9.7575 9.8397 9.8397 9.8639 9.8639 10.0205 10.0205 10.1045 10.1045 10.2140 10.2140 10.4423 10.4423 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.3849 0.3935 ( 24779 PWs) bands (ev): -48.6523 -48.6523 -48.6486 -48.6486 -48.6458 -48.6458 -48.6399 -48.6399 -48.6363 -48.6363 -48.6354 -48.6354 -25.3772 -25.3772 -25.3751 -25.3751 -25.3673 -25.3673 -25.3483 -25.3483 -25.3422 -25.3422 -25.3323 -25.3323 -24.7629 -24.7629 -24.7598 -24.7598 -24.7592 -24.7592 -24.7292 -24.7292 -24.7250 -24.7250 -24.7180 -24.7180 -24.6694 -24.6694 -24.6619 -24.6619 -24.6492 -24.6492 -24.6401 -24.6401 -24.6174 -24.6174 -24.6028 -24.6028 -5.9163 -5.9163 -5.6670 -5.6670 -4.7510 -4.7510 -4.7377 -4.7377 -4.5259 -4.5259 -4.4143 -4.4143 -4.3910 -4.3910 -4.2653 -4.2653 2.7594 2.7594 2.8483 2.8483 3.2876 3.2876 3.5376 3.5376 3.9958 3.9958 4.0760 4.0760 4.3899 4.3899 4.5136 4.5136 4.5585 4.5585 4.7848 4.7848 4.9200 4.9200 5.1935 5.1935 5.5074 5.5074 5.6707 5.6707 5.8660 5.8660 5.9180 5.9180 5.9523 5.9523 6.0431 6.0431 6.1321 6.1321 6.2326 6.2326 6.5492 6.5492 6.6984 6.6984 6.9309 6.9309 7.1261 7.1261 8.3050 8.3050 8.4032 8.4032 8.5605 8.5605 8.6296 8.6296 8.8710 8.8710 9.1040 9.1040 9.1325 9.1325 9.4397 9.4397 9.5125 9.5125 9.7016 9.7016 9.8162 9.8162 9.9550 9.9550 10.0459 10.0459 10.1613 10.1613 10.2403 10.2403 10.3755 10.3756 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1464 0.1464 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.7870 ( 24717 PWs) bands (ev): -48.6494 -48.6494 -48.6463 -48.6463 -48.6428 -48.6428 -48.6395 -48.6395 -48.6365 -48.6365 -48.6357 -48.6357 -25.3808 -25.3808 -25.3786 -25.3786 -25.3723 -25.3723 -25.3606 -25.3606 -25.3550 -25.3550 -25.3471 -25.3471 -24.7693 -24.7693 -24.7655 -24.7655 -24.7639 -24.7639 -24.7434 -24.7434 -24.7406 -24.7406 -24.7346 -24.7346 -24.6629 -24.6629 -24.6583 -24.6583 -24.6467 -24.6467 -24.6413 -24.6413 -24.6148 -24.6148 -24.6038 -24.6038 -5.5405 -5.5405 -5.3996 -5.3996 -4.5482 -4.5482 -4.4992 -4.4992 -4.4629 -4.4629 -4.2827 -4.2827 -4.2693 -4.2693 -4.1785 -4.1785 2.8755 2.8755 3.0592 3.0592 3.2285 3.2285 3.2924 3.2924 3.4420 3.4420 3.5043 3.5043 4.2216 4.2216 4.3217 4.3217 4.5682 4.5682 4.7220 4.7220 4.8877 4.8877 5.0007 5.0007 5.2880 5.2880 5.3514 5.3514 5.4010 5.4010 5.4949 5.4949 5.6464 5.6464 5.7367 5.7367 5.8185 5.8185 5.9931 5.9931 6.1790 6.1790 6.3280 6.3280 6.3964 6.3964 6.5901 6.5901 8.3379 8.3379 8.3752 8.3752 8.5018 8.5018 8.5294 8.5294 9.0063 9.0063 9.2458 9.2458 9.3273 9.3273 9.5519 9.5519 9.6669 9.6669 9.8213 9.8213 9.8922 9.8922 10.0663 10.0663 10.1232 10.1232 10.1995 10.1995 10.3414 10.3414 10.4495 10.4496 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.3849 1.1804 ( 24714 PWs) bands (ev): -48.6464 -48.6464 -48.6449 -48.6449 -48.6395 -48.6395 -48.6387 -48.6387 -48.6373 -48.6373 -48.6369 -48.6369 -25.3812 -25.3812 -25.3794 -25.3794 -25.3763 -25.3763 -25.3735 -25.3735 -25.3662 -25.3662 -25.3620 -25.3620 -24.7707 -24.7707 -24.7679 -24.7679 -24.7651 -24.7651 -24.7583 -24.7583 -24.7536 -24.7536 -24.7504 -24.7504 -24.6554 -24.6554 -24.6535 -24.6535 -24.6461 -24.6461 -24.6444 -24.6444 -24.6107 -24.6107 -24.6065 -24.6065 -5.1704 -5.1704 -5.1480 -5.1480 -4.4098 -4.4098 -4.3189 -4.3189 -4.2606 -4.2606 -4.2309 -4.2309 -4.1790 -4.1790 -4.1671 -4.1671 2.2139 2.2139 2.3201 2.3201 3.1796 3.1796 3.3092 3.3092 3.3559 3.3559 3.4413 3.4413 4.0838 4.0838 4.2407 4.2407 4.5340 4.5340 4.7197 4.7197 4.9114 4.9114 5.0777 5.0777 5.1568 5.1568 5.2147 5.2147 5.4300 5.4300 5.4915 5.4915 5.5583 5.5583 5.6249 5.6249 5.7067 5.7067 5.8090 5.8090 5.8779 5.8779 5.9598 5.9598 6.0861 6.0861 6.1719 6.1719 8.1885 8.1885 8.2002 8.2002 8.2705 8.2705 8.2876 8.2876 9.0189 9.0189 9.2026 9.2026 9.8149 9.8149 9.8717 9.8717 9.8761 9.8761 9.9338 9.9338 10.0551 10.0551 10.1094 10.1094 10.2201 10.2201 10.2541 10.2541 10.3300 10.3300 10.3389 10.3389 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.3333 0.5774-0.0000 ( 24738 PWs) bands (ev): -48.6518 -48.6518 -48.6518 -48.6518 -48.6469 -48.6469 -48.6380 -48.6380 -48.6380 -48.6380 -48.6354 -48.6354 -25.3755 -25.3755 -25.3698 -25.3698 -25.3697 -25.3697 -25.3433 -25.3433 -25.3311 -25.3311 -25.3308 -25.3308 -24.7581 -24.7581 -24.7580 -24.7580 -24.7570 -24.7570 -24.7227 -24.7227 -24.7169 -24.7169 -24.7128 -24.7128 -24.6687 -24.6687 -24.6616 -24.6616 -24.6566 -24.6566 -24.6399 -24.6399 -24.6098 -24.6098 -24.6091 -24.6091 -5.9280 -5.9280 -5.9277 -5.9277 -4.9590 -4.9590 -4.6652 -4.6652 -4.6638 -4.6638 -4.3798 -4.3798 -4.3790 -4.3790 -4.3775 -4.3775 2.3743 2.3743 2.8432 2.8432 2.8862 2.8862 3.5623 3.5623 4.3016 4.3016 4.3874 4.3874 4.7513 4.7513 4.7702 4.7702 4.8255 4.8255 5.0547 5.0547 5.1202 5.1202 5.3279 5.3279 5.4136 5.4136 5.4378 5.4378 5.8966 5.8966 6.3013 6.3013 6.5130 6.5130 6.5349 6.5349 6.5434 6.5434 6.6122 6.6122 6.6419 6.6419 6.8276 6.8276 7.0492 7.0492 7.0756 7.0756 7.6838 7.6838 7.6840 7.6840 8.3646 8.3646 9.0549 9.0549 9.0752 9.0752 9.1234 9.1234 9.2249 9.2249 9.2279 9.2279 9.4964 9.4964 9.6816 9.6816 9.7267 9.7267 9.9059 9.9059 9.9287 9.9287 10.2947 10.2947 10.2954 10.2954 10.5314 10.5314 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.3935 ( 24720 PWs) bands (ev): -48.6507 -48.6507 -48.6507 -48.6507 -48.6458 -48.6458 -48.6379 -48.6379 -48.6379 -48.6379 -48.6354 -48.6354 -25.3773 -25.3773 -25.3718 -25.3718 -25.3718 -25.3718 -25.3483 -25.3483 -25.3368 -25.3368 -25.3365 -25.3365 -24.7633 -24.7633 -24.7599 -24.7599 -24.7590 -24.7590 -24.7288 -24.7288 -24.7232 -24.7232 -24.7201 -24.7201 -24.6668 -24.6668 -24.6614 -24.6614 -24.6537 -24.6537 -24.6402 -24.6402 -24.6108 -24.6108 -24.6075 -24.6075 -5.7974 -5.7974 -5.7971 -5.7971 -4.8543 -4.8543 -4.6110 -4.6110 -4.6096 -4.6096 -4.3359 -4.3359 -4.3336 -4.3336 -4.3210 -4.3210 2.5935 2.5935 2.9844 2.9844 3.0288 3.0288 3.5916 3.5916 4.0854 4.0854 4.1084 4.1084 4.4613 4.4613 4.5236 4.5236 4.7607 4.7607 5.0513 5.0513 5.0768 5.0768 5.0798 5.0798 5.4421 5.4421 5.4904 5.4904 5.6765 5.6765 5.9376 5.9376 6.0025 6.0025 6.0316 6.0316 6.1176 6.1176 6.1433 6.1433 6.4866 6.4866 6.7025 6.7025 6.9813 6.9813 7.0850 7.0850 8.3307 8.3307 8.3378 8.3378 8.3632 8.3632 8.9258 8.9258 8.9593 8.9593 8.9605 8.9605 9.2640 9.2640 9.2711 9.2711 9.4072 9.4072 9.6585 9.6585 9.8985 9.8985 9.9286 9.9286 10.0847 10.0847 10.2351 10.2351 10.2488 10.2488 10.4924 10.4925 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0031 0.0031 0.0003 0.0003 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.7870 ( 24720 PWs) bands (ev): -48.6481 -48.6481 -48.6481 -48.6481 -48.6428 -48.6428 -48.6378 -48.6378 -48.6378 -48.6378 -48.6357 -48.6357 -25.3807 -25.3807 -25.3761 -25.3761 -25.3759 -25.3759 -25.3606 -25.3606 -25.3506 -25.3506 -25.3505 -25.3505 -24.7699 -24.7699 -24.7651 -24.7651 -24.7635 -24.7635 -24.7438 -24.7438 -24.7386 -24.7386 -24.7367 -24.7367 -24.6609 -24.6609 -24.6577 -24.6577 -24.6496 -24.6496 -24.6418 -24.6418 -24.6107 -24.6107 -24.6068 -24.6068 -5.4701 -5.4701 -5.4699 -5.4699 -4.5879 -4.5879 -4.4855 -4.4855 -4.4846 -4.4846 -4.2412 -4.2412 -4.2394 -4.2394 -4.1997 -4.1997 2.9608 2.9608 2.9639 2.9639 3.1858 3.1858 3.3927 3.3927 3.4252 3.4252 3.4909 3.4909 4.2124 4.2124 4.4062 4.4062 4.4296 4.4296 4.6907 4.6907 4.7525 4.7525 5.1136 5.1136 5.2091 5.2091 5.4705 5.4705 5.4719 5.4719 5.5651 5.5651 5.5966 5.5966 5.6559 5.6559 5.7975 5.7975 5.8392 5.8392 6.2491 6.2491 6.4357 6.4357 6.5230 6.5230 6.6119 6.6119 8.2931 8.2931 8.4296 8.4296 8.4401 8.4401 8.5872 8.5872 9.1530 9.1530 9.1566 9.1566 9.3676 9.3676 9.3705 9.3705 9.4855 9.4855 9.7406 9.7406 9.9712 9.9712 9.9870 9.9870 10.2666 10.2666 10.3101 10.3101 10.3328 10.3328 10.4910 10.4910 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 = 0.3333 0.5774 1.1804 ( 24690 PWs) bands (ev): -48.6457 -48.6457 -48.6457 -48.6457 -48.6395 -48.6395 -48.6380 -48.6380 -48.6380 -48.6380 -48.6369 -48.6369 -25.3812 -25.3812 -25.3781 -25.3781 -25.3779 -25.3779 -25.3736 -25.3736 -25.3639 -25.3639 -25.3638 -25.3638 -24.7714 -24.7714 -24.7659 -24.7659 -24.7655 -24.7655 -24.7575 -24.7575 -24.7537 -24.7537 -24.7522 -24.7522 -24.6533 -24.6533 -24.6528 -24.6528 -24.6477 -24.6477 -24.6456 -24.6456 -24.6093 -24.6093 -24.6076 -24.6076 -5.1587 -5.1587 -5.1587 -5.1587 -4.3645 -4.3645 -4.3644 -4.3644 -4.2978 -4.2978 -4.1948 -4.1948 -4.1938 -4.1938 -4.1525 -4.1525 2.2385 2.2385 2.2405 2.2405 3.2378 3.2378 3.4073 3.4073 3.4598 3.4598 3.5312 3.5312 4.0442 4.0442 4.0691 4.0691 4.2119 4.2119 4.8796 4.8796 4.9104 4.9104 4.9418 4.9418 5.2355 5.2355 5.2845 5.2845 5.3197 5.3197 5.5043 5.5043 5.6071 5.6071 5.6238 5.6238 5.7442 5.7442 5.8215 5.8215 5.9252 5.9252 5.9738 5.9738 6.0071 6.0071 6.2555 6.2555 8.2187 8.2187 8.2253 8.2253 8.2306 8.2306 8.3155 8.3155 9.1174 9.1174 9.1240 9.1240 9.8087 9.8087 9.8318 9.8318 9.8344 9.8344 9.9085 9.9085 10.0574 10.0574 10.0656 10.0656 10.2681 10.2681 10.2719 10.2720 10.3005 10.3005 10.3668 10.3668 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.8470 ev ! total energy = -860.09712810 Ry Harris-Foulkes estimate = -860.09712810 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -608.22889809 Ry hartree contribution = 337.59254433 Ry xc contribution = -138.20874512 Ry ewald contribution = -451.25184443 Ry smearing contrib. (-TS) = -0.00018479 Ry convergence has been achieved in 11 iterations Writing output data file Ti3Se4.save init_run : 5.14s CPU 5.25s WALL ( 1 calls) electrons : 243.42s CPU 247.53s WALL ( 1 calls) Called by init_run: wfcinit : 4.65s CPU 4.70s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 218.62s CPU 221.98s WALL ( 12 calls) sum_band : 23.85s CPU 24.09s WALL ( 12 calls) v_of_rho : 0.14s CPU 0.15s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.13s CPU 0.14s WALL ( 12 calls) newd : 0.74s CPU 0.75s WALL ( 12 calls) mix_rho : 0.09s CPU 0.09s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.27s CPU 0.31s WALL ( 300 calls) cegterg : 214.45s CPU 217.60s WALL ( 144 calls) Called by sum_band: sum_band:bec : 0.20s CPU 0.18s WALL ( 144 calls) addusdens : 0.10s CPU 0.10s WALL ( 12 calls) Called by *egterg: h_psi : 144.88s CPU 146.16s WALL ( 879 calls) s_psi : 4.43s CPU 4.44s WALL ( 879 calls) g_psi : 0.15s CPU 0.19s WALL ( 723 calls) cdiaghg : 46.34s CPU 46.50s WALL ( 855 calls) cegterg:over : 9.43s CPU 9.43s WALL ( 723 calls) cegterg:upda : 7.42s CPU 7.34s WALL ( 723 calls) cegterg:last : 2.73s CPU 2.74s WALL ( 156 calls) cdiaghg:chol : 1.84s CPU 1.86s WALL ( 855 calls) cdiaghg:inve : 1.44s CPU 1.46s WALL ( 855 calls) cdiaghg:para : 3.34s CPU 3.37s WALL ( 1710 calls) Called by h_psi: h_psi:vloc : 130.82s CPU 131.97s WALL ( 879 calls) h_psi:vnl : 13.62s CPU 13.80s WALL ( 879 calls) add_vuspsi : 6.64s CPU 6.78s WALL ( 879 calls) General routines calbec : 9.08s CPU 9.16s WALL ( 1023 calls) fft : 0.25s CPU 0.24s WALL ( 230 calls) fftw : 146.20s CPU 147.68s WALL ( 298924 calls) Parallel routines fft_scatter : 84.84s CPU 86.02s WALL ( 299154 calls) PWSCF : 4m17.84s CPU 4m25.15s WALL This run was terminated on: 9:48:43 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=