Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:39:44 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 72 72 20 2410 2410 348 Max 76 76 21 2412 2412 351 Sum 2611 2611 733 86791 86791 12579 bravais-lattice index = 14 lattice parameter (alat) = 10.8943 a.u. unit-cell volume = 898.3333 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 78.00 number of Kohn-Sham states= 94 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)= 10.894270 celldm(2)= 1.000000 celldm(3)= 0.802255 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 0.802255 ) 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 1.246486 ) PseudoPot. # 1 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 Al 3.00 26.98150 Al( 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 ) ( -0.4011275 ) 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 ) ( 0.4011275 ) 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 ) ( -0.4011275 ) 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 ) ( -0.4011275 ) 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 ) ( 0.4011275 ) 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 ) ( 0.4011275 ) 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 ) ( 0.4011275 ) 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 ) ( -0.4011275 ) 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 ) ( 0.4011275 ) 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 ) ( 0.4011275 ) 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 ) ( -0.4011275 ) 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 ) ( -0.4011275 ) 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 0.2492973), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4985946), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2492973), wk = 0.0960000 k( 6) = ( 0.0000000 0.2309401 0.4985946), wk = 0.0960000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2492973), wk = 0.0960000 k( 9) = ( 0.0000000 0.4618802 0.4985946), wk = 0.0960000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2492973), wk = 0.0960000 k( 12) = ( 0.2000000 0.3464102 0.4985946), wk = 0.0960000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2492973), wk = 0.0960000 k( 15) = ( 0.2000000 0.5773503 0.4985946), 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: 86791 G-vectors FFT dimensions: ( 64, 64, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.88 Mb ( 616, 94) NL pseudopotentials 1.28 Mb ( 308, 272) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2411) G-vector shells 0.01 Mb ( 1086) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.53 Mb ( 616, 376) Each subspace H/S matrix 0.13 Mb ( 94, 94) Each matrix 0.78 Mb ( 272, 2, 94) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 77.32385, renormalised to 78.00000 Starting wfc are 16 randomized atomic wfcs + 78 random wfc total cpu time spent up to now is 3.1 secs per-process dynamical memory: 42.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.80E-04, avg # of iterations = 3.1 total cpu time spent up to now is 26.0 secs total energy = -702.22002490 Ry Harris-Foulkes estimate = -702.65677187 Ry estimated scf accuracy < 0.60318495 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.73E-04, avg # of iterations = 5.3 total cpu time spent up to now is 36.1 secs total energy = -702.30447371 Ry Harris-Foulkes estimate = -702.69327271 Ry estimated scf accuracy < 0.81104045 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.73E-04, avg # of iterations = 3.3 total cpu time spent up to now is 42.7 secs total energy = -702.48412238 Ry Harris-Foulkes estimate = -702.50265617 Ry estimated scf accuracy < 0.04095075 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.25E-05, avg # of iterations = 9.3 total cpu time spent up to now is 53.8 secs total energy = -702.49773913 Ry Harris-Foulkes estimate = -702.49919612 Ry estimated scf accuracy < 0.00324583 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.16E-06, avg # of iterations = 5.7 total cpu time spent up to now is 61.8 secs total energy = -702.49853699 Ry Harris-Foulkes estimate = -702.49854886 Ry estimated scf accuracy < 0.00005819 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.46E-08, avg # of iterations = 5.7 total cpu time spent up to now is 71.9 secs total energy = -702.49858270 Ry Harris-Foulkes estimate = -702.49858599 Ry estimated scf accuracy < 0.00000744 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.54E-09, avg # of iterations = 3.1 total cpu time spent up to now is 78.7 secs total energy = -702.49858431 Ry Harris-Foulkes estimate = -702.49858439 Ry estimated scf accuracy < 0.00000022 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.87E-10, avg # of iterations = 5.9 total cpu time spent up to now is 88.0 secs total energy = -702.49858438 Ry Harris-Foulkes estimate = -702.49858440 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.81E-11, avg # of iterations = 3.1 total cpu time spent up to now is 94.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10873 PWs) bands (ev): -44.3036 -44.3036 -44.2090 -44.2090 -44.2090 -44.2090 -44.1988 -44.1988 -44.1585 -44.1585 -44.1585 -44.1585 -21.0383 -21.0383 -21.0238 -21.0238 -21.0237 -21.0237 -21.0006 -21.0006 -20.9605 -20.9605 -20.7340 -20.7340 -20.4918 -20.4918 -20.4244 -20.4244 -20.3966 -20.3966 -20.3464 -20.3464 -20.3443 -20.3443 -20.3007 -20.3007 -20.2463 -20.2463 -20.1770 -20.1770 -20.1003 -20.1003 -20.0448 -20.0448 -20.0341 -20.0341 -20.0223 -20.0223 4.6616 4.6616 7.4262 7.4262 9.9211 9.9211 10.0974 10.0974 10.1277 10.1277 10.1295 10.1295 10.2775 10.2775 10.2921 10.2921 10.4638 10.4638 11.0516 11.0516 11.0557 11.0557 11.4241 11.4241 11.4283 11.4283 11.9370 11.9370 12.0073 12.0073 12.2176 12.2176 12.9806 12.9806 13.0320 13.0320 13.0476 13.0476 13.2646 13.2646 13.2749 13.2749 14.3072 14.3073 14.3114 14.3115 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 0.9918 0.9918 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 0.2493 ( 10837 PWs) bands (ev): -44.2937 -44.2937 -44.2089 -44.2089 -44.2042 -44.2042 -44.2042 -44.2042 -44.1633 -44.1633 -44.1633 -44.1633 -21.0315 -21.0315 -21.0306 -21.0306 -21.0071 -21.0071 -21.0051 -21.0051 -20.9765 -20.9765 -20.7679 -20.7679 -20.4888 -20.4888 -20.4041 -20.4041 -20.3973 -20.3973 -20.3679 -20.3679 -20.3092 -20.3092 -20.2738 -20.2738 -20.2505 -20.2505 -20.1682 -20.1682 -20.1060 -20.1060 -20.0708 -20.0708 -20.0386 -20.0386 -20.0177 -20.0177 4.9562 4.9562 7.2618 7.2618 9.7136 9.7136 9.8291 9.8291 10.2904 10.2904 10.2992 10.2992 10.2996 10.2996 10.3019 10.3019 10.3847 10.3847 11.2153 11.2153 11.2190 11.2190 11.3814 11.3814 11.3863 11.3863 11.8591 11.8591 12.0658 12.0658 12.7357 12.7357 13.0698 13.0698 13.0752 13.0752 13.1573 13.1573 13.1740 13.1740 13.2062 13.2062 14.2001 14.2002 14.2626 14.2637 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 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 0.4986 ( 10855 PWs) bands (ev): -44.2676 -44.2676 -44.2352 -44.2352 -44.1916 -44.1916 -44.1916 -44.1916 -44.1759 -44.1759 -44.1759 -44.1759 -21.0339 -21.0339 -21.0278 -21.0278 -21.0168 -21.0168 -21.0109 -21.0109 -20.9388 -20.9388 -20.8490 -20.8490 -20.4676 -20.4676 -20.4366 -20.4366 -20.3662 -20.3662 -20.3229 -20.3229 -20.3109 -20.3109 -20.2686 -20.2686 -20.2078 -20.2078 -20.1450 -20.1450 -20.1358 -20.1358 -20.1185 -20.1185 -20.0347 -20.0347 -20.0223 -20.0223 5.7512 5.7512 6.7006 6.7006 9.1158 9.1158 9.1657 9.1657 10.3753 10.3753 10.3801 10.3801 10.4810 10.4810 10.4813 10.4813 11.3094 11.3094 11.5354 11.5354 11.5400 11.5400 11.5776 11.5776 11.5796 11.5796 11.9028 11.9028 12.1596 12.1596 12.6288 12.6288 12.7333 12.7333 12.7369 12.7369 12.9277 12.9277 12.9367 12.9367 13.8384 13.8384 14.0643 14.0684 14.0753 14.0786 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.2309-0.0000 ( 10885 PWs) bands (ev): -44.2963 -44.2963 -44.2172 -44.2172 -44.2092 -44.2092 -44.1959 -44.1959 -44.1606 -44.1606 -44.1583 -44.1583 -21.0461 -21.0461 -21.0245 -21.0245 -21.0056 -21.0056 -20.9756 -20.9756 -20.9439 -20.9439 -20.7466 -20.7466 -20.4839 -20.4839 -20.4119 -20.4119 -20.4000 -20.4000 -20.3402 -20.3402 -20.3304 -20.3304 -20.3086 -20.3086 -20.2384 -20.2384 -20.1906 -20.1906 -20.1145 -20.1145 -20.0638 -20.0638 -20.0535 -20.0535 -20.0392 -20.0392 4.9159 4.9159 7.3454 7.3454 9.1699 9.1699 9.5012 9.5012 10.0401 10.0401 10.1487 10.1487 10.5753 10.5753 10.8439 10.8439 11.0307 11.0307 11.1045 11.1045 11.1960 11.1960 11.2274 11.2274 11.4869 11.4869 11.7784 11.7784 12.1194 12.1194 12.3546 12.3546 12.9802 12.9802 12.9998 12.9998 13.0996 13.0996 13.1958 13.1958 13.3847 13.3847 13.9226 13.9227 14.3465 14.3467 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 0.0051 0.0051 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 0.2493 ( 10866 PWs) bands (ev): -44.2866 -44.2866 -44.2132 -44.2132 -44.2044 -44.2044 -44.2039 -44.2039 -44.1664 -44.1664 -44.1631 -44.1631 -21.0328 -21.0328 -21.0238 -21.0238 -21.0034 -21.0034 -20.9816 -20.9816 -20.9583 -20.9583 -20.7785 -20.7785 -20.4772 -20.4772 -20.4030 -20.4030 -20.3921 -20.3921 -20.3593 -20.3593 -20.3011 -20.3011 -20.2862 -20.2862 -20.2432 -20.2432 -20.1803 -20.1803 -20.1168 -20.1168 -20.0871 -20.0871 -20.0568 -20.0568 -20.0372 -20.0372 5.2015 5.2015 7.2773 7.2773 9.1709 9.1709 9.6771 9.6771 9.7321 9.7321 10.1938 10.1938 10.4623 10.4623 10.8532 10.8532 10.9738 10.9738 10.9970 10.9970 11.0864 11.0864 11.4285 11.4285 11.6346 11.6346 11.9501 11.9501 12.0985 12.0985 12.6508 12.6508 12.9709 12.9709 13.0064 13.0064 13.0862 13.0862 13.1042 13.1042 13.3565 13.3565 13.9661 13.9662 14.2032 14.2032 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 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 0.4986 ( 10879 PWs) bands (ev): -44.2613 -44.2613 -44.2305 -44.2305 -44.1977 -44.1977 -44.1916 -44.1916 -44.1809 -44.1809 -44.1759 -44.1759 -21.0287 -21.0287 -21.0148 -21.0148 -21.0044 -21.0044 -20.9928 -20.9928 -20.9389 -20.9389 -20.8551 -20.8551 -20.4534 -20.4534 -20.4265 -20.4265 -20.3719 -20.3719 -20.3260 -20.3260 -20.3024 -20.3024 -20.2673 -20.2673 -20.2145 -20.2145 -20.1562 -20.1562 -20.1446 -20.1446 -20.1298 -20.1298 -20.0528 -20.0528 -20.0408 -20.0408 5.9698 5.9698 6.8592 6.8592 8.9859 8.9859 9.1701 9.1701 10.0406 10.0406 10.1202 10.1202 10.3853 10.3853 10.6494 10.6494 11.1999 11.1999 11.4137 11.4137 11.5074 11.5074 11.7362 11.7362 11.9260 11.9260 12.0094 12.0094 12.0959 12.0959 12.5513 12.5513 12.5872 12.5872 12.7584 12.7584 12.7643 12.7643 12.9026 12.9026 13.8080 13.8080 13.9433 13.9434 13.9518 13.9518 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 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 ( 10869 PWs) bands (ev): -44.2794 -44.2794 -44.2363 -44.2363 -44.2095 -44.2095 -44.1883 -44.1883 -44.1664 -44.1664 -44.1580 -44.1580 -21.0480 -21.0480 -21.0241 -21.0241 -20.9839 -20.9839 -20.9532 -20.9532 -20.8859 -20.8859 -20.7831 -20.7831 -20.4653 -20.4653 -20.4123 -20.4123 -20.3900 -20.3900 -20.3319 -20.3319 -20.3105 -20.3105 -20.2833 -20.2833 -20.2325 -20.2325 -20.2170 -20.2170 -20.1493 -20.1493 -20.1345 -20.1345 -20.0765 -20.0765 -20.0473 -20.0473 5.6015 5.6015 6.7351 6.7351 8.7204 8.7204 9.1110 9.1110 10.1686 10.1686 10.3549 10.3549 10.6912 10.6912 10.7349 10.7349 10.8448 10.8448 11.3475 11.3475 11.4130 11.4130 11.5943 11.5943 11.7585 11.7585 11.8341 11.8341 11.9522 11.9522 12.8188 12.8188 12.9491 12.9491 12.9748 12.9748 13.0245 13.0245 13.2106 13.2106 13.6921 13.6921 13.7116 13.7116 13.8897 13.8897 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 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 0.2493 ( 10864 PWs) bands (ev): -44.2699 -44.2699 -44.2316 -44.2316 -44.2046 -44.2046 -44.1940 -44.1940 -44.1749 -44.1749 -44.1629 -44.1629 -21.0290 -21.0290 -21.0206 -21.0206 -20.9911 -20.9911 -20.9572 -20.9572 -20.9042 -20.9042 -20.8093 -20.8093 -20.4559 -20.4559 -20.4048 -20.4048 -20.3749 -20.3749 -20.3464 -20.3464 -20.2950 -20.2950 -20.2743 -20.2743 -20.2403 -20.2403 -20.2067 -20.2067 -20.1514 -20.1514 -20.1340 -20.1340 -20.0749 -20.0749 -20.0600 -20.0600 5.8542 5.8542 6.9007 6.9007 8.6845 8.6845 9.3279 9.3279 9.6980 9.6980 10.2837 10.2837 10.6766 10.6766 10.6902 10.6902 10.9316 10.9316 11.0239 11.0239 11.5576 11.5576 11.6051 11.6051 11.8817 11.8817 11.9733 11.9733 12.0929 12.0929 12.5962 12.5962 12.9043 12.9043 12.9990 12.9990 13.1246 13.1247 13.2583 13.2583 13.5722 13.5722 13.5923 13.5923 13.8612 13.8613 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 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 0.4986 ( 10836 PWs) bands (ev): -44.2459 -44.2459 -44.2245 -44.2245 -44.2062 -44.2062 -44.1939 -44.1939 -44.1917 -44.1917 -44.1758 -44.1758 -21.0207 -21.0207 -21.0042 -21.0042 -20.9741 -20.9741 -20.9553 -20.9553 -20.9347 -20.9347 -20.8743 -20.8743 -20.4275 -20.4275 -20.4108 -20.4108 -20.3705 -20.3705 -20.3228 -20.3228 -20.2955 -20.2955 -20.2628 -20.2628 -20.2305 -20.2305 -20.1894 -20.1894 -20.1742 -20.1742 -20.1391 -20.1391 -20.0771 -20.0771 -20.0688 -20.0688 6.5183 6.5183 7.0910 7.0910 8.4732 8.4732 8.9293 8.9293 9.9217 9.9217 10.0824 10.0824 10.3385 10.3385 10.6607 10.6607 10.8867 10.8867 11.1481 11.1481 11.7663 11.7663 11.8844 11.8844 11.9777 11.9777 12.2032 12.2032 12.2564 12.2564 12.4436 12.4436 12.4781 12.4781 12.7108 12.7108 12.8995 12.8995 13.0258 13.0258 13.7350 13.7350 13.7461 13.7461 13.8737 13.8737 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 0.9972 0.9972 0.8754 0.8754 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 ( 10853 PWs) bands (ev): -44.2838 -44.2838 -44.2268 -44.2268 -44.2172 -44.2172 -44.1867 -44.1867 -44.1628 -44.1628 -44.1605 -44.1605 -21.0487 -21.0487 -21.0187 -21.0187 -20.9993 -20.9993 -20.9391 -20.9391 -20.9132 -20.9132 -20.7718 -20.7718 -20.4708 -20.4708 -20.4032 -20.4032 -20.3949 -20.3949 -20.3459 -20.3459 -20.3139 -20.3139 -20.2857 -20.2857 -20.2324 -20.2324 -20.2161 -20.2161 -20.1334 -20.1334 -20.1086 -20.1086 -20.0811 -20.0811 -20.0497 -20.0497 5.3927 5.3927 7.0428 7.0428 8.4317 8.4317 9.3684 9.3684 10.2587 10.2587 10.4011 10.4011 10.5776 10.5776 10.7381 10.7381 10.8563 10.8563 11.2685 11.2685 11.3912 11.3912 11.6351 11.6351 11.6540 11.6540 11.7812 11.7812 11.9832 11.9832 12.7153 12.7153 12.9222 12.9222 13.0109 13.0109 13.0402 13.0402 13.1979 13.1979 13.5573 13.5573 13.7294 13.7294 13.9297 13.9297 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 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 0.2493 ( 10861 PWs) bands (ev): -44.2744 -44.2744 -44.2216 -44.2216 -44.2146 -44.2146 -44.1920 -44.1920 -44.1702 -44.1702 -44.1652 -44.1652 -21.0292 -21.0292 -21.0181 -21.0181 -21.0002 -21.0002 -20.9500 -20.9500 -20.9273 -20.9273 -20.7997 -20.7997 -20.4607 -20.4607 -20.4041 -20.4041 -20.3794 -20.3794 -20.3488 -20.3488 -20.2996 -20.2996 -20.2751 -20.2751 -20.2453 -20.2453 -20.1990 -20.1990 -20.1371 -20.1371 -20.1156 -20.1156 -20.0795 -20.0795 -20.0593 -20.0593 5.6581 5.6581 7.1277 7.1277 8.6674 8.6674 9.1331 9.1331 9.9578 9.9578 10.4376 10.4376 10.6167 10.6167 10.7384 10.7384 10.8190 10.8190 10.9390 10.9390 11.4454 11.4454 11.7008 11.7008 11.7784 11.7784 12.0176 12.0176 12.0803 12.0803 12.6244 12.6244 12.9455 12.9455 12.9729 12.9729 13.0403 13.0403 13.1655 13.1655 13.4815 13.4815 13.6431 13.6431 13.8640 13.8640 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 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 0.4986 ( 10855 PWs) bands (ev): -44.2502 -44.2502 -44.2231 -44.2231 -44.2078 -44.2078 -44.1946 -44.1946 -44.1852 -44.1852 -44.1772 -44.1772 -21.0192 -21.0192 -21.0035 -21.0035 -20.9831 -20.9831 -20.9670 -20.9670 -20.9368 -20.9368 -20.8678 -20.8678 -20.4370 -20.4370 -20.4111 -20.4111 -20.3704 -20.3704 -20.3241 -20.3241 -20.2956 -20.2956 -20.2665 -20.2665 -20.2313 -20.2313 -20.1745 -20.1745 -20.1610 -20.1610 -20.1386 -20.1386 -20.0804 -20.0804 -20.0622 -20.0622 6.3628 6.3628 7.0735 7.0735 8.7361 8.7361 8.9954 8.9954 9.5307 9.5307 10.1442 10.1442 10.4843 10.4843 10.5381 10.5381 11.1573 11.1573 11.3037 11.3037 11.6329 11.6329 11.9154 11.9154 11.9724 11.9724 12.1157 12.1157 12.1254 12.1254 12.3209 12.3209 12.6517 12.6517 12.7429 12.7429 12.8588 12.8588 13.0110 13.0110 13.4952 13.4952 13.8326 13.8326 13.8678 13.8678 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 0.0576 0.0576 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 ( 10856 PWs) bands (ev): -44.2718 -44.2718 -44.2376 -44.2376 -44.2217 -44.2217 -44.1773 -44.1773 -44.1676 -44.1676 -44.1620 -44.1620 -21.0490 -21.0490 -21.0153 -21.0153 -20.9957 -20.9957 -20.9199 -20.9199 -20.8769 -20.8769 -20.8020 -20.8020 -20.4602 -20.4602 -20.4013 -20.4013 -20.3934 -20.3934 -20.3352 -20.3352 -20.3188 -20.3188 -20.2592 -20.2592 -20.2335 -20.2335 -20.2084 -20.2084 -20.1679 -20.1679 -20.1427 -20.1427 -20.0964 -20.0964 -20.0564 -20.0564 6.0436 6.0436 6.4672 6.4672 8.0060 8.0060 9.6118 9.6118 10.1533 10.1533 10.5908 10.5908 10.5955 10.5955 10.6002 10.6002 10.7778 10.7778 11.1462 11.1462 11.5820 11.5820 11.6877 11.6877 11.8255 11.8255 12.0787 12.0787 12.1029 12.1029 12.7739 12.7739 12.8622 12.8622 12.9035 12.9035 13.1045 13.1045 13.2758 13.2758 13.3766 13.3766 13.7396 13.7396 13.7605 13.7605 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 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 0.2493 ( 10855 PWs) bands (ev): -44.2621 -44.2621 -44.2332 -44.2332 -44.2179 -44.2179 -44.1809 -44.1809 -44.1768 -44.1768 -44.1671 -44.1671 -21.0265 -21.0265 -21.0144 -21.0144 -20.9978 -20.9978 -20.9329 -20.9329 -20.8944 -20.8944 -20.8247 -20.8247 -20.4500 -20.4500 -20.4048 -20.4048 -20.3710 -20.3710 -20.3313 -20.3313 -20.3153 -20.3153 -20.2632 -20.2632 -20.2306 -20.2306 -20.2060 -20.2060 -20.1780 -20.1780 -20.1273 -20.1273 -20.0932 -20.0932 -20.0722 -20.0722 6.2640 6.2640 6.6689 6.6689 8.2596 8.2596 9.3764 9.3764 9.6859 9.6859 10.5620 10.5620 10.5667 10.5667 10.7616 10.7616 10.8369 10.8369 10.9057 10.9057 11.6582 11.6582 11.8065 11.8065 11.8511 11.8511 12.1574 12.1574 12.1659 12.1659 12.5907 12.5907 12.8683 12.8683 12.8858 12.8858 13.1788 13.1788 13.2204 13.2204 13.4385 13.4385 13.5341 13.5342 13.6015 13.6015 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 0.9999 0.9999 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 k = 0.2000 0.5774 0.4986 ( 10820 PWs) bands (ev): -44.2372 -44.2372 -44.2235 -44.2235 -44.2119 -44.2119 -44.2011 -44.2011 -44.1860 -44.1860 -44.1785 -44.1785 -21.0116 -21.0116 -20.9960 -20.9960 -20.9676 -20.9676 -20.9585 -20.9585 -20.9242 -20.9242 -20.8831 -20.8831 -20.4348 -20.4348 -20.3986 -20.3986 -20.3522 -20.3522 -20.3164 -20.3164 -20.2983 -20.2983 -20.2786 -20.2786 -20.2392 -20.2392 -20.1870 -20.1870 -20.1720 -20.1720 -20.1420 -20.1420 -20.1012 -20.1012 -20.0743 -20.0743 6.8216 6.8216 7.0733 7.0733 8.5524 8.5524 8.8448 8.8448 9.1808 9.1808 10.0535 10.0535 10.6556 10.6556 10.6612 10.6612 10.9714 10.9714 11.2346 11.2346 11.8727 11.8727 11.8893 11.8893 11.9451 11.9451 12.0030 12.0030 12.2260 12.2260 12.4498 12.4498 12.6458 12.6458 12.7590 12.7590 13.0398 13.0398 13.0570 13.0570 13.3630 13.3630 13.6861 13.6862 13.8270 13.8271 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 0.9849 0.9849 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 12.2829 ev ! total energy = -702.49858439 Ry Harris-Foulkes estimate = -702.49858439 Ry estimated scf accuracy < 3.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -287.79783910 Ry hartree contribution = 166.78530213 Ry xc contribution = -91.25128808 Ry ewald contribution = -490.23462158 Ry smearing contrib. (-TS) = -0.00013777 Ry convergence has been achieved in 9 iterations Writing output data file Ti3Al.save init_run : 2.01s CPU 2.10s WALL ( 1 calls) electrons : 90.27s CPU 91.18s WALL ( 1 calls) Called by init_run: wfcinit : 1.74s CPU 1.77s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 81.07s CPU 81.88s WALL ( 10 calls) sum_band : 8.23s CPU 8.29s WALL ( 10 calls) v_of_rho : 0.06s CPU 0.05s WALL ( 10 calls) v_h : 0.01s CPU 0.00s WALL ( 10 calls) v_xc : 0.06s CPU 0.05s WALL ( 10 calls) newd : 0.95s CPU 0.98s WALL ( 10 calls) mix_rho : 0.04s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.25s WALL ( 315 calls) cegterg : 77.36s CPU 78.09s WALL ( 150 calls) Called by sum_band: sum_band:bec : 0.39s CPU 0.36s WALL ( 150 calls) addusdens : 0.33s CPU 0.34s WALL ( 10 calls) Called by *egterg: h_psi : 46.99s CPU 47.50s WALL ( 964 calls) s_psi : 2.88s CPU 2.87s WALL ( 964 calls) g_psi : 0.14s CPU 0.13s WALL ( 799 calls) cdiaghg : 18.05s CPU 18.34s WALL ( 934 calls) cegterg:over : 3.82s CPU 3.82s WALL ( 799 calls) cegterg:upda : 3.62s CPU 3.63s WALL ( 799 calls) cegterg:last : 1.17s CPU 1.15s WALL ( 166 calls) cdiaghg:chol : 1.05s CPU 1.12s WALL ( 934 calls) cdiaghg:inve : 0.85s CPU 0.81s WALL ( 934 calls) cdiaghg:para : 1.39s CPU 1.49s WALL ( 1868 calls) Called by h_psi: h_psi:vloc : 38.98s CPU 39.39s WALL ( 964 calls) h_psi:vnl : 7.90s CPU 7.97s WALL ( 964 calls) add_vuspsi : 4.22s CPU 4.22s WALL ( 964 calls) General routines calbec : 4.75s CPU 4.84s WALL ( 1114 calls) fft : 0.08s CPU 0.07s WALL ( 192 calls) fftw : 42.68s CPU 42.95s WALL ( 216312 calls) Parallel routines fft_scatter : 12.86s CPU 12.79s WALL ( 216504 calls) PWSCF : 1m35.48s CPU 1m37.43s WALL This run was terminated on: 19:41:22 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=