Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:50:17 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 75 75 20 2593 2593 374 Max 76 76 21 2598 2598 379 Sum 2725 2725 745 93447 93447 13575 bravais-lattice index = 14 lattice parameter (alat) = 11.1305 a.u. unit-cell volume = 965.0830 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 98.00 number of Kohn-Sham states= 118 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)= 11.130486 celldm(2)= 1.000000 celldm(3)= 0.808149 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 0.808149 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.237395 ) PseudoPot. # 1 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 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 In 13.00 114.81800 In( 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 ) ( -0.4040747 ) 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 ) ( -0.4040747 ) 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 ) ( -0.4040747 ) 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 ) ( -0.4040747 ) 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 ) ( -0.4040747 ) 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 ) ( -0.4040747 ) 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 ) ( -0.4040747 ) 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 ) ( -0.4040747 ) 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 ) ( -0.4040747 ) 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 ) ( -0.4040747 ) 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 ) ( -0.4040747 ) 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 ) ( -0.4040747 ) 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= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2474790), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4949580), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2474790), wk = 0.0960000 k( 6) = ( 0.0000000 0.2309401 0.4949580), wk = 0.0960000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2474790), wk = 0.0960000 k( 9) = ( 0.0000000 0.4618802 0.4949580), wk = 0.0960000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2474790), wk = 0.0960000 k( 12) = ( 0.2000000 0.3464102 0.4949580), wk = 0.0960000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2474790), wk = 0.0960000 k( 15) = ( 0.2000000 0.5773503 0.4949580), wk = 0.0960000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 10) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0960000 k( 12) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0960000 k( 13) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0960000 Dense grid: 93447 G-vectors FFT dimensions: ( 64, 64, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.16 Mb ( 644, 118) NL pseudopotentials 1.34 Mb ( 322, 272) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2596) G-vector shells 0.01 Mb ( 1208) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.64 Mb ( 644, 472) Each subspace H/S matrix 0.21 Mb ( 118, 118) Each matrix 0.98 Mb ( 272, 2, 118) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 97.32252, renormalised to 98.00000 Starting wfc are 36 randomized atomic wfcs + 82 random wfc total cpu time spent up to now is 3.7 secs per-process dynamical memory: 48.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.93E-04, avg # of iterations = 5.3 total cpu time spent up to now is 34.3 secs total energy = -972.50133153 Ry Harris-Foulkes estimate = -972.84724943 Ry estimated scf accuracy < 0.48657238 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.97E-04, avg # of iterations = 4.2 total cpu time spent up to now is 46.0 secs total energy = -972.64426155 Ry Harris-Foulkes estimate = -972.73568406 Ry estimated scf accuracy < 0.15132260 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-04, avg # of iterations = 6.7 total cpu time spent up to now is 57.4 secs total energy = -972.68236377 Ry Harris-Foulkes estimate = -972.68505270 Ry estimated scf accuracy < 0.00479798 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.90E-06, avg # of iterations = 8.0 total cpu time spent up to now is 75.3 secs total energy = -972.68519115 Ry Harris-Foulkes estimate = -972.68623820 Ry estimated scf accuracy < 0.00230044 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-06, avg # of iterations = 3.0 total cpu time spent up to now is 83.3 secs total energy = -972.68564021 Ry Harris-Foulkes estimate = -972.68576006 Ry estimated scf accuracy < 0.00023881 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-07, avg # of iterations = 3.6 total cpu time spent up to now is 92.6 secs total energy = -972.68571040 Ry Harris-Foulkes estimate = -972.68571215 Ry estimated scf accuracy < 0.00000757 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.73E-09, avg # of iterations = 4.9 total cpu time spent up to now is 103.8 secs total energy = -972.68571333 Ry Harris-Foulkes estimate = -972.68571341 Ry estimated scf accuracy < 0.00000028 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-10, avg # of iterations = 5.1 total cpu time spent up to now is 113.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11653 PWs) bands (ev): -43.0228 -43.0228 -42.9508 -42.9508 -42.9508 -42.9508 -42.9468 -42.9468 -42.9141 -42.9141 -42.9141 -42.9141 -19.7414 -19.7414 -19.7374 -19.7374 -19.7360 -19.7360 -19.7021 -19.7021 -19.6899 -19.6899 -19.5089 -19.5089 -19.1965 -19.1965 -19.1243 -19.1243 -19.1111 -19.1111 -19.0788 -19.0788 -19.0707 -19.0707 -19.0392 -19.0392 -18.9990 -18.9990 -18.9263 -18.9263 -18.8812 -18.8812 -18.8223 -18.8223 -18.8035 -18.8035 -18.7974 -18.7974 -0.7216 -0.7216 -0.7163 -0.7163 -0.6955 -0.6955 -0.6922 -0.6922 0.1170 0.1170 0.1181 0.1181 0.1263 0.1263 0.1377 0.1377 0.1378 0.1378 0.1808 0.1808 5.6000 5.6000 8.2593 8.2593 11.3589 11.3589 11.5543 11.5543 11.5922 11.5922 11.6206 11.6206 11.6372 11.6372 11.6657 11.6657 12.1027 12.1027 12.7478 12.7478 12.7569 12.7569 13.1032 13.1032 13.1106 13.1106 13.1984 13.1984 13.2764 13.2764 13.5551 13.5551 14.2964 14.2964 14.3146 14.3146 14.3299 14.3299 14.4994 14.4994 14.5177 14.5177 15.6856 15.6856 15.6933 15.6933 15.8193 15.8193 15.8532 15.8532 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 0.9998 0.9998 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 0.2475 ( 11672 PWs) bands (ev): -43.0155 -43.0155 -42.9541 -42.9541 -42.9473 -42.9473 -42.9473 -42.9473 -42.9176 -42.9176 -42.9176 -42.9176 -19.7446 -19.7446 -19.7375 -19.7375 -19.7148 -19.7148 -19.7068 -19.7068 -19.7012 -19.7012 -19.5328 -19.5328 -19.1900 -19.1900 -19.1152 -19.1152 -19.1126 -19.1126 -19.0915 -19.0915 -19.0524 -19.0524 -19.0180 -19.0180 -19.0029 -19.0029 -18.9186 -18.9186 -18.8845 -18.8845 -18.8420 -18.8420 -18.8075 -18.8075 -18.7937 -18.7937 -0.7197 -0.7197 -0.7148 -0.7148 -0.6980 -0.6980 -0.6947 -0.6947 0.1136 0.1136 0.1162 0.1162 0.1215 0.1215 0.1441 0.1441 0.1496 0.1496 0.1727 0.1727 5.8766 5.8766 8.1032 8.1032 11.1500 11.1500 11.2025 11.2025 11.6098 11.6098 11.7150 11.7150 11.8833 11.8833 11.9149 11.9149 11.9523 11.9523 12.8688 12.8688 12.8743 12.8743 12.9409 12.9409 12.9839 12.9839 13.3236 13.3236 13.3518 13.3518 13.9537 13.9537 14.3274 14.3274 14.3478 14.3478 14.4042 14.4042 14.4107 14.4107 14.4998 14.4998 15.6288 15.6288 15.6334 15.6334 15.6444 15.6444 15.6662 15.6662 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 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 0.4950 ( 11648 PWs) bands (ev): -42.9966 -42.9966 -42.9731 -42.9731 -42.9382 -42.9382 -42.9382 -42.9382 -42.9268 -42.9268 -42.9268 -42.9268 -19.7431 -19.7431 -19.7317 -19.7317 -19.7256 -19.7256 -19.7191 -19.7191 -19.6610 -19.6610 -19.5922 -19.5922 -19.1690 -19.1690 -19.1434 -19.1434 -19.0950 -19.0950 -19.0658 -19.0658 -19.0510 -19.0510 -19.0184 -19.0184 -18.9651 -18.9651 -18.9083 -18.9083 -18.8997 -18.8997 -18.8776 -18.8776 -18.8053 -18.8053 -18.7969 -18.7969 -0.7136 -0.7136 -0.7095 -0.7095 -0.7049 -0.7049 -0.7015 -0.7015 0.1096 0.1096 0.1096 0.1096 0.1333 0.1333 0.1532 0.1532 0.1543 0.1543 0.1578 0.1578 6.6260 6.6260 7.5357 7.5357 10.5280 10.5280 10.5796 10.5796 11.8866 11.8866 11.9646 11.9646 12.2473 12.2473 12.2527 12.2527 12.7214 12.7214 12.8337 12.8337 12.9395 12.9395 13.1089 13.1089 13.1222 13.1222 13.3004 13.3004 13.4844 13.4844 13.9163 13.9163 14.0323 14.0323 14.0444 14.0444 14.1546 14.1546 14.2136 14.2136 15.0705 15.0705 15.4540 15.4540 15.4689 15.4689 15.4903 15.4903 15.5004 15.5004 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 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 0.2309-0.0000 ( 11659 PWs) bands (ev): -43.0171 -43.0171 -42.9574 -42.9574 -42.9510 -42.9510 -42.9443 -42.9443 -42.9159 -42.9159 -42.9140 -42.9140 -19.7495 -19.7495 -19.7394 -19.7394 -19.7191 -19.7191 -19.6891 -19.6891 -19.6733 -19.6733 -19.5196 -19.5196 -19.1894 -19.1894 -19.1170 -19.1170 -19.1123 -19.1123 -19.0680 -19.0680 -19.0626 -19.0626 -19.0437 -19.0437 -18.9908 -18.9908 -18.9362 -18.9362 -18.8918 -18.8918 -18.8367 -18.8367 -18.8202 -18.8202 -18.8134 -18.8134 -0.7162 -0.7162 -0.7117 -0.7117 -0.6929 -0.6929 -0.6914 -0.6914 0.1207 0.1207 0.1249 0.1249 0.1296 0.1296 0.1399 0.1399 0.1464 0.1464 0.1792 0.1792 5.8423 5.8423 8.1589 8.1589 10.5338 10.5338 10.8421 10.8421 11.4899 11.4899 11.5980 11.5980 12.1365 12.1365 12.2810 12.2810 12.5777 12.5777 12.6225 12.6225 12.8027 12.8027 12.8949 12.8949 13.0399 13.0399 13.1373 13.1373 13.4775 13.4775 13.7893 13.7893 14.2831 14.2831 14.2946 14.2946 14.3834 14.3834 14.4536 14.4536 14.6171 14.6171 15.3601 15.3601 15.6707 15.6707 15.7696 15.7696 15.8342 15.8342 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 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 k = 0.0000 0.2309 0.2475 ( 11651 PWs) bands (ev): -43.0100 -43.0100 -42.9553 -42.9553 -42.9493 -42.9493 -42.9474 -42.9474 -42.9201 -42.9201 -42.9175 -42.9175 -19.7434 -19.7434 -19.7350 -19.7350 -19.7129 -19.7129 -19.6954 -19.6954 -19.6825 -19.6825 -19.5422 -19.5422 -19.1816 -19.1816 -19.1136 -19.1136 -19.1062 -19.1062 -19.0837 -19.0837 -19.0440 -19.0440 -19.0277 -19.0277 -18.9954 -18.9954 -18.9278 -18.9278 -18.8920 -18.8920 -18.8561 -18.8561 -18.8233 -18.8233 -18.8104 -18.8104 -0.7157 -0.7157 -0.7091 -0.7091 -0.6965 -0.6965 -0.6919 -0.6919 0.1200 0.1200 0.1220 0.1220 0.1262 0.1262 0.1473 0.1473 0.1529 0.1529 0.1719 0.1719 6.1112 6.1112 8.0933 8.0933 10.5221 10.5221 11.0491 11.0491 11.1082 11.1082 11.6431 11.6431 12.0195 12.0195 12.3875 12.3875 12.4366 12.4366 12.4753 12.4753 12.7613 12.7613 13.0023 13.0023 13.2303 13.2303 13.2912 13.2912 13.5019 13.5019 13.9897 13.9897 14.2690 14.2690 14.2887 14.2887 14.3484 14.3484 14.3708 14.3708 14.6229 14.6229 15.3822 15.3822 15.5570 15.5570 15.6312 15.6312 15.7264 15.7264 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 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 0.2309 0.4950 ( 11634 PWs) bands (ev): -42.9917 -42.9917 -42.9695 -42.9695 -42.9429 -42.9429 -42.9382 -42.9382 -42.9307 -42.9307 -42.9268 -42.9268 -19.7381 -19.7381 -19.7241 -19.7241 -19.7181 -19.7181 -19.7043 -19.7043 -19.6622 -19.6622 -19.5984 -19.5984 -19.1582 -19.1582 -19.1338 -19.1338 -19.0961 -19.0961 -19.0654 -19.0654 -19.0439 -19.0439 -19.0167 -19.0167 -18.9698 -18.9698 -18.9156 -18.9156 -18.9067 -18.9067 -18.8898 -18.8898 -18.8206 -18.8206 -18.8126 -18.8126 -0.7116 -0.7116 -0.7045 -0.7045 -0.7026 -0.7026 -0.6962 -0.6962 0.1164 0.1164 0.1176 0.1176 0.1357 0.1357 0.1522 0.1522 0.1568 0.1568 0.1609 0.1609 6.8343 6.8343 7.6754 7.6754 10.3233 10.3233 10.5234 10.5234 11.5683 11.5683 11.6282 11.6282 11.9837 11.9837 12.2672 12.2672 12.5948 12.5948 12.8041 12.8041 12.9692 12.9692 13.2145 13.2145 13.3730 13.3730 13.4290 13.4290 13.4542 13.4542 13.8915 13.8915 13.9198 13.9198 14.0572 14.0572 14.1163 14.1163 14.2274 14.2274 15.0560 15.0560 15.3583 15.3583 15.3881 15.3881 15.5878 15.5878 15.6440 15.6440 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 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 0.4619-0.0000 ( 11630 PWs) bands (ev): -43.0035 -43.0035 -42.9727 -42.9727 -42.9511 -42.9511 -42.9381 -42.9381 -42.9205 -42.9205 -42.9138 -42.9138 -19.7517 -19.7517 -19.7401 -19.7401 -19.7041 -19.7041 -19.6780 -19.6780 -19.6250 -19.6250 -19.5491 -19.5491 -19.1731 -19.1731 -19.1222 -19.1222 -19.1075 -19.1075 -19.0573 -19.0573 -19.0407 -19.0407 -19.0212 -19.0212 -18.9748 -18.9748 -18.9574 -18.9574 -18.9177 -18.9177 -18.8964 -18.8964 -18.8425 -18.8425 -18.8235 -18.8235 -0.7107 -0.7107 -0.6982 -0.6982 -0.6923 -0.6923 -0.6892 -0.6892 0.1244 0.1244 0.1347 0.1347 0.1405 0.1405 0.1449 0.1449 0.1574 0.1574 0.1763 0.1763 6.4866 6.4866 7.6084 7.6084 9.9739 9.9739 10.3935 10.3935 11.5736 11.5736 11.7810 11.7810 12.1296 12.1296 12.2106 12.2106 12.3396 12.3396 12.7947 12.7947 12.9274 12.9274 13.1896 13.1896 13.2682 13.2682 13.3371 13.3371 13.4252 13.4252 14.1666 14.1666 14.2496 14.2496 14.2892 14.2892 14.3737 14.3737 14.4952 14.4952 14.9076 14.9076 15.0720 15.0720 15.2380 15.2380 15.5323 15.5323 15.7624 15.7624 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 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 0.4619 0.2475 ( 11663 PWs) bands (ev): -42.9967 -42.9967 -42.9693 -42.9693 -42.9476 -42.9476 -42.9422 -42.9422 -42.9266 -42.9266 -42.9174 -42.9174 -19.7397 -19.7397 -19.7337 -19.7337 -19.7058 -19.7058 -19.6829 -19.6829 -19.6377 -19.6377 -19.5682 -19.5682 -19.1660 -19.1660 -19.1151 -19.1151 -19.0915 -19.0915 -19.0709 -19.0709 -19.0347 -19.0347 -19.0139 -19.0139 -18.9864 -18.9864 -18.9491 -18.9491 -18.9115 -18.9115 -18.9032 -18.9032 -18.8419 -18.8419 -18.8308 -18.8308 -0.7106 -0.7106 -0.6980 -0.6980 -0.6938 -0.6938 -0.6885 -0.6885 0.1237 0.1237 0.1358 0.1358 0.1385 0.1385 0.1504 0.1504 0.1562 0.1562 0.1723 0.1723 6.7261 6.7261 7.7502 7.7502 9.9328 9.9328 10.6381 10.6381 11.0217 11.0217 11.6734 11.6734 12.1513 12.1513 12.1919 12.1919 12.3657 12.3657 12.4739 12.4739 13.1120 13.1120 13.2135 13.2135 13.2943 13.2943 13.4490 13.4490 13.5174 13.5174 13.9622 13.9622 14.2274 14.2274 14.2961 14.2961 14.4420 14.4420 14.6015 14.6015 14.8226 14.8226 14.9553 14.9553 15.2193 15.2193 15.3927 15.3927 15.5330 15.5330 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 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 0.4619 0.4950 ( 11673 PWs) bands (ev): -42.9796 -42.9796 -42.9647 -42.9647 -42.9499 -42.9499 -42.9406 -42.9406 -42.9382 -42.9382 -42.9267 -42.9267 -19.7317 -19.7317 -19.7171 -19.7171 -19.6957 -19.6957 -19.6796 -19.6796 -19.6597 -19.6597 -19.6163 -19.6163 -19.1411 -19.1411 -19.1200 -19.1200 -19.0861 -19.0861 -19.0580 -19.0580 -19.0370 -19.0370 -19.0074 -19.0074 -18.9787 -18.9787 -18.9418 -18.9418 -18.9272 -18.9272 -18.9091 -18.9091 -18.8419 -18.8419 -18.8361 -18.8361 -0.7082 -0.7082 -0.7028 -0.7028 -0.6917 -0.6917 -0.6891 -0.6891 0.1255 0.1255 0.1311 0.1311 0.1430 0.1430 0.1506 0.1506 0.1592 0.1592 0.1660 0.1660 7.3453 7.3453 7.8683 7.8683 9.7486 9.7486 10.1900 10.1900 11.3027 11.3027 11.5615 11.5615 11.8357 11.8357 12.0827 12.0827 12.3134 12.3134 12.5278 12.5278 13.2692 13.2692 13.3158 13.3158 13.3241 13.3241 13.5705 13.5705 13.6581 13.6581 13.8218 13.8218 13.9090 13.9090 14.1083 14.1083 14.3201 14.3201 14.3994 14.3994 14.9684 14.9684 15.1798 15.1798 15.3489 15.3489 15.4488 15.4488 15.4869 15.4869 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 0.9993 0.9993 0.6828 0.6828 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 = 0.2000 0.3464-0.0000 ( 11652 PWs) bands (ev): -43.0071 -43.0071 -42.9648 -42.9648 -42.9580 -42.9580 -42.9363 -42.9363 -42.9177 -42.9177 -42.9157 -42.9157 -19.7525 -19.7525 -19.7356 -19.7356 -19.7156 -19.7156 -19.6663 -19.6663 -19.6460 -19.6460 -19.5401 -19.5401 -19.1777 -19.1777 -19.1163 -19.1163 -19.1072 -19.1072 -19.0707 -19.0707 -19.0444 -19.0444 -19.0223 -19.0223 -18.9815 -18.9815 -18.9566 -18.9566 -18.9049 -18.9049 -18.8738 -18.8738 -18.8441 -18.8441 -18.8248 -18.8248 -0.7103 -0.7103 -0.7031 -0.7031 -0.6917 -0.6917 -0.6894 -0.6894 0.1241 0.1241 0.1340 0.1340 0.1375 0.1375 0.1428 0.1428 0.1565 0.1565 0.1761 0.1761 6.2942 6.2942 7.8547 7.8547 9.7462 9.7462 10.6992 10.6992 11.6658 11.6658 11.7812 11.7812 12.0838 12.0838 12.2431 12.2431 12.3185 12.3185 12.7994 12.7994 12.8381 12.8381 13.1857 13.1857 13.2403 13.2403 13.2829 13.2829 13.3768 13.3768 14.0995 14.0995 14.2150 14.2150 14.3504 14.3504 14.3706 14.3706 14.4691 14.4691 14.7900 14.7900 15.1190 15.1190 15.2575 15.2575 15.6737 15.6737 15.7954 15.7954 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 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 = 0.2000 0.3464 0.2475 ( 11661 PWs) bands (ev): -43.0004 -43.0004 -42.9609 -42.9609 -42.9567 -42.9567 -42.9396 -42.9396 -42.9230 -42.9230 -42.9191 -42.9191 -19.7395 -19.7395 -19.7325 -19.7325 -19.7136 -19.7136 -19.6751 -19.6751 -19.6557 -19.6557 -19.5603 -19.5603 -19.1695 -19.1695 -19.1137 -19.1137 -19.0945 -19.0945 -19.0746 -19.0746 -19.0385 -19.0385 -19.0154 -19.0154 -18.9934 -18.9934 -18.9448 -18.9448 -18.9023 -18.9023 -18.8848 -18.8848 -18.8439 -18.8439 -18.8294 -18.8294 -0.7107 -0.7107 -0.7009 -0.7009 -0.6947 -0.6947 -0.6888 -0.6888 0.1242 0.1242 0.1321 0.1321 0.1361 0.1361 0.1486 0.1486 0.1580 0.1580 0.1708 0.1708 6.5450 6.5450 7.9292 7.9292 9.9954 9.9954 10.4350 10.4350 11.2937 11.2937 11.8228 11.8228 12.0975 12.0975 12.2354 12.2354 12.3215 12.3215 12.4036 12.4036 12.9934 12.9934 13.2443 13.2443 13.3075 13.3075 13.4396 13.4396 13.4597 13.4597 14.0152 14.0152 14.2370 14.2370 14.2908 14.2908 14.3609 14.3609 14.5101 14.5101 14.7390 14.7390 15.0524 15.0524 15.1946 15.1946 15.5542 15.5542 15.6369 15.6369 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 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 = 0.2000 0.3464 0.4950 ( 11672 PWs) bands (ev): -42.9830 -42.9830 -42.9638 -42.9638 -42.9508 -42.9508 -42.9406 -42.9406 -42.9338 -42.9338 -42.9278 -42.9278 -19.7305 -19.7305 -19.7179 -19.7179 -19.7016 -19.7016 -19.6862 -19.6862 -19.6622 -19.6622 -19.6104 -19.6104 -19.1458 -19.1458 -19.1220 -19.1220 -19.0885 -19.0885 -19.0602 -19.0602 -19.0367 -19.0367 -19.0125 -19.0125 -18.9806 -18.9806 -18.9316 -18.9316 -18.9150 -18.9150 -18.9061 -18.9061 -18.8445 -18.8445 -18.8302 -18.8302 -0.7088 -0.7088 -0.7018 -0.7018 -0.6956 -0.6956 -0.6899 -0.6899 0.1243 0.1243 0.1304 0.1304 0.1397 0.1397 0.1502 0.1502 0.1588 0.1588 0.1650 0.1650 7.2040 7.2040 7.8531 7.8531 10.0183 10.0183 10.2681 10.2681 10.9487 10.9487 11.6147 11.6147 11.9647 11.9647 12.0529 12.0529 12.5262 12.5262 12.7005 12.7005 13.1506 13.1506 13.3035 13.3035 13.3303 13.3303 13.5507 13.5507 13.5619 13.5619 13.6730 13.6730 14.0372 14.0372 14.1585 14.1585 14.2760 14.2760 14.3541 14.3541 14.8354 14.8354 15.2058 15.2058 15.2799 15.2799 15.5011 15.5011 15.6346 15.6346 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 0.9998 0.9998 0.9996 0.9996 0.4178 0.4178 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 = 0.2000 0.5774-0.0000 ( 11678 PWs) bands (ev): -42.9971 -42.9971 -42.9740 -42.9740 -42.9614 -42.9614 -42.9289 -42.9289 -42.9214 -42.9214 -42.9170 -42.9170 -19.7531 -19.7531 -19.7327 -19.7327 -19.7151 -19.7151 -19.6529 -19.6529 -19.6172 -19.6172 -19.5641 -19.5641 -19.1677 -19.1677 -19.1158 -19.1158 -19.1120 -19.1120 -19.0592 -19.0592 -19.0408 -19.0408 -19.0047 -19.0047 -18.9700 -18.9700 -18.9521 -18.9521 -18.9279 -18.9279 -18.9106 -18.9106 -18.8584 -18.8584 -18.8315 -18.8315 -0.7062 -0.7062 -0.6964 -0.6964 -0.6928 -0.6928 -0.6883 -0.6883 0.1266 0.1266 0.1371 0.1371 0.1423 0.1423 0.1495 0.1495 0.1614 0.1614 0.1727 0.1727 6.8861 6.8861 7.3358 7.3358 9.3001 9.3001 10.9083 10.9083 11.5311 11.5311 11.9457 11.9457 11.9964 11.9964 12.1078 12.1078 12.2619 12.2619 12.6252 12.6252 13.0980 13.0980 13.2170 13.2170 13.2527 13.2527 13.5584 13.5584 13.6482 13.6482 14.1696 14.1696 14.2283 14.2283 14.2424 14.2424 14.4078 14.4078 14.5455 14.5455 14.6950 14.6950 15.0447 15.0447 15.0790 15.0790 15.4425 15.4425 15.7946 15.7946 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 0.9997 0.9997 0.8168 0.8168 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 = 0.2000 0.5774 0.2475 ( 11653 PWs) bands (ev): -42.9901 -42.9901 -42.9708 -42.9708 -42.9588 -42.9588 -42.9313 -42.9313 -42.9281 -42.9281 -42.9206 -42.9206 -19.7365 -19.7365 -19.7299 -19.7299 -19.7147 -19.7147 -19.6629 -19.6629 -19.6295 -19.6295 -19.5812 -19.5812 -19.1612 -19.1612 -19.1134 -19.1134 -19.0928 -19.0928 -19.0548 -19.0548 -19.0465 -19.0465 -19.0065 -19.0065 -18.9754 -18.9754 -18.9488 -18.9488 -18.9362 -18.9362 -18.8983 -18.8983 -18.8576 -18.8576 -18.8401 -18.8401 -0.7070 -0.7070 -0.6976 -0.6976 -0.6908 -0.6908 -0.6885 -0.6885 0.1269 0.1269 0.1388 0.1388 0.1439 0.1439 0.1501 0.1501 0.1579 0.1579 0.1707 0.1707 7.0979 7.0979 7.5182 7.5182 9.5651 9.5651 10.6367 10.6367 10.9811 10.9811 11.9423 11.9423 11.9936 11.9936 12.2357 12.2357 12.2971 12.2971 12.3773 12.3773 13.1251 13.1251 13.2576 13.2576 13.4117 13.4117 13.5539 13.5539 13.6324 13.6324 14.0241 14.0241 14.1907 14.1907 14.2141 14.2141 14.5419 14.5419 14.5837 14.5837 14.8069 14.8069 14.8654 14.8654 14.9243 14.9243 15.3218 15.3218 15.5572 15.5572 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 0.9998 0.9998 0.9341 0.9341 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 = 0.2000 0.5774 0.4950 ( 11682 PWs) bands (ev): -42.9724 -42.9724 -42.9640 -42.9640 -42.9549 -42.9549 -42.9456 -42.9456 -42.9343 -42.9343 -42.9287 -42.9287 -19.7247 -19.7247 -19.7126 -19.7126 -19.6911 -19.6911 -19.6804 -19.6804 -19.6523 -19.6523 -19.6248 -19.6248 -19.1417 -19.1417 -19.1167 -19.1167 -19.0680 -19.0680 -19.0532 -19.0532 -19.0355 -19.0355 -19.0155 -19.0155 -18.9885 -18.9885 -18.9385 -18.9385 -18.9303 -18.9303 -18.9112 -18.9112 -18.8626 -18.8626 -18.8399 -18.8399 -0.7069 -0.7069 -0.7000 -0.7000 -0.6915 -0.6915 -0.6860 -0.6860 0.1294 0.1294 0.1395 0.1395 0.1443 0.1443 0.1487 0.1487 0.1563 0.1563 0.1681 0.1681 7.6141 7.6141 7.8484 7.8484 9.8146 9.8146 10.0963 10.0963 10.5422 10.5422 11.4346 11.4346 12.1162 12.1162 12.1689 12.1689 12.3572 12.3572 12.6020 12.6020 13.2520 13.2520 13.2961 13.2961 13.3864 13.3864 13.3933 13.3933 13.6186 13.6186 13.8492 13.8492 14.1402 14.1402 14.1679 14.1679 14.4073 14.4073 14.4768 14.4768 14.7428 14.7428 15.1673 15.1673 15.2101 15.2101 15.2299 15.2299 15.4056 15.4056 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 0.9751 0.9751 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 13.6685 ev ! total energy = -972.68571342 Ry Harris-Foulkes estimate = -972.68571343 Ry estimated scf accuracy < 8.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -281.13874876 Ry hartree contribution = 189.10729165 Ry xc contribution = -178.55863406 Ry ewald contribution = -702.09525404 Ry smearing contrib. (-TS) = -0.00036822 Ry convergence has been achieved in 8 iterations Writing output data file Ti3In.save init_run : 2.60s CPU 2.66s WALL ( 1 calls) electrons : 108.99s CPU 109.96s WALL ( 1 calls) Called by init_run: wfcinit : 2.28s CPU 2.30s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 98.72s CPU 99.58s WALL ( 9 calls) sum_band : 9.39s CPU 9.47s WALL ( 9 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.05s CPU 0.05s WALL ( 9 calls) newd : 0.87s CPU 0.89s WALL ( 9 calls) mix_rho : 0.03s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.22s WALL ( 285 calls) cegterg : 95.11s CPU 95.96s WALL ( 135 calls) Called by sum_band: sum_band:bec : 0.42s CPU 0.41s WALL ( 135 calls) addusdens : 0.30s CPU 0.32s WALL ( 9 calls) Called by *egterg: h_psi : 54.46s CPU 54.86s WALL ( 889 calls) s_psi : 3.41s CPU 3.47s WALL ( 889 calls) g_psi : 0.14s CPU 0.15s WALL ( 739 calls) cdiaghg : 25.11s CPU 25.58s WALL ( 859 calls) cegterg:over : 5.24s CPU 5.17s WALL ( 739 calls) cegterg:upda : 4.69s CPU 4.67s WALL ( 739 calls) cegterg:last : 1.58s CPU 1.61s WALL ( 150 calls) cdiaghg:chol : 1.52s CPU 1.60s WALL ( 859 calls) cdiaghg:inve : 1.11s CPU 1.21s WALL ( 859 calls) cdiaghg:para : 2.25s CPU 2.20s WALL ( 1718 calls) Called by h_psi: h_psi:vloc : 44.48s CPU 44.84s WALL ( 889 calls) h_psi:vnl : 9.72s CPU 9.76s WALL ( 889 calls) add_vuspsi : 5.26s CPU 5.27s WALL ( 889 calls) General routines calbec : 5.79s CPU 5.82s WALL ( 1024 calls) fft : 0.06s CPU 0.07s WALL ( 173 calls) fftw : 48.52s CPU 48.96s WALL ( 243108 calls) Parallel routines fft_scatter : 14.74s CPU 15.01s WALL ( 243281 calls) PWSCF : 1m55.66s CPU 1m57.70s WALL This run was terminated on: 19:52:15 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=