Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:45:20 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 file Sn.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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 62 50 13 2362 1683 245 Max 63 51 14 2367 1698 250 Sum 4507 3619 1003 170199 121761 17865 bravais-lattice index = 14 lattice parameter (alat) = 16.1730 a.u. unit-cell volume = 2547.6440 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 250.0000 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)= 16.173031 celldm(2)= 1.000000 celldm(3)= 0.695399 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 0.695399 ) 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 1.438024 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 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 atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Sn 14.00 118.71000 Sn( 1.00) Se 6.00 78.96000 Se( 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 ) ( 0.3476993 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3476993 ) 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 ) ( 0.3476993 ) 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 ) ( 0.3476993 ) 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3476993 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3476993 ) 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 ) ( 0.3476993 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3476993 ) 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 ) ( 0.3476993 ) 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 ) ( 0.3476993 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3476993 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3476993 ) 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= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3595060), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7190120), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3595060), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7190120), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3595060), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7190120), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.3333333 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1666667 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.1111111 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 Dense grid: 170199 G-vectors FFT dimensions: ( 81, 81, 60) Smooth grid: 121761 G-vectors FFT dimensions: ( 75, 75, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.09 Mb ( 434, 164) NL pseudopotentials 1.30 Mb ( 217, 392) Each V/rho on FFT grid 0.10 Mb ( 6561) Each G-vector array 0.02 Mb ( 2365) G-vector shells 0.01 Mb ( 1143) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.34 Mb ( 434, 656) Each subspace H/S matrix 0.18 Mb ( 109, 109) Each matrix 1.96 Mb ( 392, 2, 164) Arrays for rho mixing 0.80 Mb ( 6561, 8) Initial potential from superposition of free atoms starting charge 135.97164, renormalised to 136.00000 Starting wfc are 304 randomized atomic wfcs total cpu time spent up to now is 8.4 secs per-process dynamical memory: 68.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.68E-04, avg # of iterations = 1.6 total cpu time spent up to now is 25.9 secs total energy = -1117.38984753 Ry Harris-Foulkes estimate = -1118.35703737 Ry estimated scf accuracy < 1.20194630 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.84E-04, avg # of iterations = 7.7 total cpu time spent up to now is 47.7 secs total energy = -1115.64745210 Ry Harris-Foulkes estimate = -1121.03302537 Ry estimated scf accuracy < 25.20209113 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.84E-04, avg # of iterations = 6.4 total cpu time spent up to now is 67.6 secs total energy = -1118.14279451 Ry Harris-Foulkes estimate = -1118.20802698 Ry estimated scf accuracy < 0.17107809 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-04, avg # of iterations = 2.8 total cpu time spent up to now is 77.6 secs total energy = -1118.15829328 Ry Harris-Foulkes estimate = -1118.16792563 Ry estimated scf accuracy < 0.03775354 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-05, avg # of iterations = 5.2 total cpu time spent up to now is 90.4 secs total energy = -1118.16396213 Ry Harris-Foulkes estimate = -1118.16572192 Ry estimated scf accuracy < 0.00386466 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.84E-06, avg # of iterations = 11.3 total cpu time spent up to now is 112.3 secs total energy = -1118.16487519 Ry Harris-Foulkes estimate = -1118.16501240 Ry estimated scf accuracy < 0.00026862 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-07, avg # of iterations = 4.6 total cpu time spent up to now is 125.3 secs total energy = -1118.16496403 Ry Harris-Foulkes estimate = -1118.16496796 Ry estimated scf accuracy < 0.00001360 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-08, avg # of iterations = 5.2 total cpu time spent up to now is 138.9 secs total energy = -1118.16496737 Ry Harris-Foulkes estimate = -1118.16496961 Ry estimated scf accuracy < 0.00000410 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-09, avg # of iterations = 3.1 total cpu time spent up to now is 149.2 secs total energy = -1118.16496830 Ry Harris-Foulkes estimate = -1118.16496835 Ry estimated scf accuracy < 0.00000020 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-10, avg # of iterations = 5.2 total cpu time spent up to now is 161.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15205 PWs) bands (ev): -10.2779 -10.2779 -10.2762 -10.2762 -10.2752 -10.2752 -10.2651 -10.2651 -10.2646 -10.2646 -10.2644 -10.2644 -10.2432 -10.2432 -10.2427 -10.2427 -10.2421 -10.2421 -10.2384 -10.2384 -10.2356 -10.2356 -10.2344 -10.2344 -9.2570 -9.2570 -9.2566 -9.2566 -9.2552 -9.2552 -9.2489 -9.2489 -9.2479 -9.2479 -9.2456 -9.2456 -9.2293 -9.2293 -9.2239 -9.2239 -9.2209 -9.2209 -9.2167 -9.2167 -9.2161 -9.2161 -9.2112 -9.2112 -9.2112 -9.2112 -9.2104 -9.2104 -9.2023 -9.2023 -9.2019 -9.2019 -9.1977 -9.1977 -9.1974 -9.1974 -4.0255 -4.0255 -2.3637 -2.3637 1.9734 1.9734 3.1533 3.1533 3.1561 3.1561 3.5152 3.5152 3.5266 3.5266 3.5325 3.5325 5.0786 5.0786 5.8685 5.8685 5.9642 5.9642 6.4777 6.4777 6.6398 6.6398 6.6662 6.6662 7.2380 7.2380 7.9911 7.9911 8.1477 8.1477 8.2758 8.2758 8.3331 8.3331 8.3970 8.3970 8.4466 8.4466 8.4503 8.4503 8.4659 8.4659 8.5044 8.5044 9.7917 9.7917 9.9870 9.9870 10.0378 10.0378 10.0511 10.0511 10.1314 10.1314 10.1427 10.1427 10.1614 10.1614 10.2000 10.2000 10.2647 10.2647 10.2698 10.2698 10.2772 10.2772 10.3983 10.3983 10.4282 10.4282 10.7814 10.7814 12.0228 12.0228 12.0966 12.0966 12.2589 12.2589 12.7292 12.7292 12.7511 12.7511 12.9253 12.9253 12.9767 12.9767 13.0022 13.0023 13.0346 13.0346 13.0708 13.0708 13.0835 13.0835 13.1985 13.1985 13.2731 13.2731 13.3617 13.3617 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 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.0000 0.3595 ( 15199 PWs) bands (ev): -10.2761 -10.2761 -10.2753 -10.2753 -10.2741 -10.2741 -10.2674 -10.2674 -10.2665 -10.2665 -10.2664 -10.2664 -10.2423 -10.2423 -10.2414 -10.2414 -10.2402 -10.2402 -10.2386 -10.2386 -10.2361 -10.2361 -10.2354 -10.2354 -9.2565 -9.2565 -9.2555 -9.2555 -9.2545 -9.2545 -9.2482 -9.2482 -9.2480 -9.2480 -9.2466 -9.2466 -9.2288 -9.2288 -9.2254 -9.2254 -9.2215 -9.2215 -9.2207 -9.2207 -9.2198 -9.2198 -9.2178 -9.2178 -9.2071 -9.2071 -9.2040 -9.2040 -9.2000 -9.2000 -9.1999 -9.1999 -9.1978 -9.1978 -9.1968 -9.1968 -3.8415 -3.8415 -2.6966 -2.6966 2.2272 2.2272 3.3262 3.3262 3.3278 3.3278 3.5751 3.5751 3.6696 3.6696 3.6712 3.6712 5.1859 5.1859 5.5199 5.5199 5.6095 5.6095 6.0671 6.0671 6.1827 6.1827 6.9956 6.9956 7.7528 7.7528 8.1890 8.1890 8.2390 8.2390 8.2798 8.2798 8.2814 8.2814 8.4617 8.4617 8.5924 8.5924 8.7035 8.7035 8.8894 8.8894 8.9714 8.9714 9.0144 9.0144 9.0573 9.0573 9.7533 9.7533 9.7918 9.7918 9.8515 9.8515 10.0005 10.0005 10.2751 10.2751 10.3022 10.3022 10.3060 10.3060 10.3178 10.3178 10.6011 10.6011 10.6322 10.6322 10.9561 10.9561 11.0954 11.0954 11.7628 11.7628 11.8321 11.8321 11.8569 11.8569 12.3857 12.3857 12.6965 12.6965 12.7066 12.7066 12.7110 12.7110 12.7656 12.7656 12.7893 12.7893 13.0168 13.0168 13.0283 13.0283 13.0853 13.0853 13.0926 13.0926 13.1695 13.1695 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 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.0000-0.7190 ( 15278 PWs) bands (ev): -10.2720 -10.2720 -10.2720 -10.2720 -10.2716 -10.2716 -10.2716 -10.2716 -10.2706 -10.2706 -10.2706 -10.2706 -10.2399 -10.2399 -10.2399 -10.2399 -10.2382 -10.2382 -10.2382 -10.2382 -10.2378 -10.2378 -10.2378 -10.2378 -9.2528 -9.2528 -9.2528 -9.2528 -9.2510 -9.2510 -9.2510 -9.2510 -9.2505 -9.2505 -9.2505 -9.2505 -9.2266 -9.2266 -9.2266 -9.2266 -9.2242 -9.2242 -9.2242 -9.2242 -9.2217 -9.2217 -9.2217 -9.2217 -9.2009 -9.2009 -9.2009 -9.2009 -9.1983 -9.1983 -9.1983 -9.1983 -9.1983 -9.1983 -9.1983 -9.1983 -3.3362 -3.3362 -3.3362 -3.3362 2.9044 2.9044 2.9044 2.9044 3.6790 3.6790 3.6790 3.6790 3.6824 3.6824 3.6824 3.6824 5.4199 5.4199 5.4199 5.4199 5.5233 5.5233 5.5233 5.5233 6.6694 6.6694 6.6694 6.6694 7.8452 7.8452 7.8452 7.8452 8.2372 8.2372 8.2372 8.2372 8.2375 8.2375 8.2375 8.2375 8.8307 8.8307 8.8307 8.8307 9.3030 9.3030 9.3030 9.3030 9.3334 9.3334 9.3334 9.3334 9.4725 9.4725 9.4725 9.4725 9.5822 9.5822 9.5822 9.5822 9.9431 9.9431 9.9431 9.9431 10.5724 10.5724 10.5724 10.5724 10.5881 10.5881 10.5881 10.5881 11.3524 11.3524 11.3524 11.3524 11.9898 11.9898 11.9898 11.9898 12.0496 12.0496 12.0496 12.0496 12.1479 12.1479 12.1479 12.1479 12.8826 12.8826 12.8826 12.8826 12.8908 12.8908 12.8908 12.8908 13.0007 13.0007 13.0007 13.0007 13.2448 13.2448 13.2449 13.2679 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7482 0.7482 0.7482 0.7482 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15224 PWs) bands (ev): -10.2774 -10.2774 -10.2761 -10.2761 -10.2753 -10.2753 -10.2653 -10.2653 -10.2647 -10.2647 -10.2642 -10.2642 -10.2444 -10.2444 -10.2422 -10.2422 -10.2398 -10.2398 -10.2388 -10.2388 -10.2364 -10.2364 -10.2350 -10.2350 -9.2566 -9.2566 -9.2563 -9.2563 -9.2552 -9.2552 -9.2488 -9.2488 -9.2473 -9.2473 -9.2462 -9.2462 -9.2277 -9.2277 -9.2245 -9.2245 -9.2230 -9.2230 -9.2164 -9.2164 -9.2147 -9.2147 -9.2115 -9.2115 -9.2106 -9.2106 -9.2090 -9.2090 -9.2043 -9.2043 -9.2018 -9.2018 -9.1988 -9.1988 -9.1969 -9.1969 -4.0221 -4.0221 -2.3646 -2.3646 2.0307 2.0307 2.7657 2.7657 2.9189 2.9189 3.5370 3.5370 3.8405 3.8405 3.9706 3.9706 4.6842 4.6842 5.7859 5.7859 6.0253 6.0253 6.4850 6.4850 6.6477 6.6477 6.9034 6.9034 7.3852 7.3852 7.8709 7.8709 7.9404 7.9404 8.2928 8.2928 8.4723 8.4723 8.5622 8.5622 8.5754 8.5754 8.6879 8.6879 8.8437 8.8437 8.9905 8.9905 9.3097 9.3097 9.6609 9.6609 9.7658 9.7658 9.8406 9.8406 9.8874 9.8874 10.0066 10.0066 10.0714 10.0714 10.2210 10.2210 10.2302 10.2302 10.5289 10.5289 10.5962 10.5962 10.6801 10.6801 10.7401 10.7401 10.8092 10.8092 11.5809 11.5809 11.6579 11.6579 11.9333 11.9333 12.0769 12.0769 12.0959 12.0959 12.5069 12.5069 12.6148 12.6148 12.8797 12.8797 12.8895 12.8895 12.9422 12.9422 13.0632 13.0632 13.1256 13.1256 13.3891 13.3891 13.4637 13.4638 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 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.3849 0.3595 ( 15218 PWs) bands (ev): -10.2761 -10.2761 -10.2752 -10.2752 -10.2740 -10.2740 -10.2673 -10.2673 -10.2671 -10.2671 -10.2659 -10.2659 -10.2429 -10.2429 -10.2410 -10.2410 -10.2393 -10.2393 -10.2383 -10.2383 -10.2367 -10.2367 -10.2357 -10.2357 -9.2559 -9.2559 -9.2556 -9.2556 -9.2546 -9.2546 -9.2485 -9.2485 -9.2478 -9.2478 -9.2466 -9.2466 -9.2278 -9.2278 -9.2261 -9.2261 -9.2234 -9.2234 -9.2210 -9.2210 -9.2194 -9.2194 -9.2165 -9.2165 -9.2060 -9.2060 -9.2034 -9.2034 -9.2013 -9.2013 -9.2004 -9.2004 -9.1982 -9.1982 -9.1960 -9.1960 -3.8391 -3.8391 -2.6975 -2.6975 2.2970 2.2970 2.9768 2.9768 3.1148 3.1148 3.6632 3.6632 3.8399 3.8399 3.9000 3.9000 4.9291 4.9291 5.6284 5.6284 5.7717 5.7717 6.1442 6.1442 6.3709 6.3709 7.2409 7.2409 7.4362 7.4362 7.6445 7.6445 7.9485 7.9485 8.3152 8.3152 8.4780 8.4780 8.6285 8.6285 8.7151 8.7151 8.8665 8.8665 8.9883 8.9883 9.0690 9.0690 9.2259 9.2259 9.3656 9.3656 9.5410 9.5410 9.6954 9.6954 9.8300 9.8300 9.9371 9.9371 9.9965 9.9965 10.1158 10.1158 10.3808 10.3808 10.4054 10.4054 10.7827 10.7827 10.9001 10.9001 11.0540 11.0540 11.2107 11.2107 11.5077 11.5077 11.7680 11.7680 11.8446 11.8446 11.9085 11.9085 12.0679 12.0679 12.4961 12.4961 12.5370 12.5370 12.6166 12.6166 12.7471 12.7471 12.8748 12.8748 12.8819 12.8819 13.0902 13.0902 13.1983 13.1983 13.4649 13.4665 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 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.3849-0.7190 ( 15196 PWs) bands (ev): -10.2725 -10.2725 -10.2725 -10.2725 -10.2716 -10.2716 -10.2715 -10.2715 -10.2700 -10.2700 -10.2700 -10.2700 -10.2404 -10.2404 -10.2404 -10.2404 -10.2381 -10.2381 -10.2379 -10.2379 -10.2375 -10.2375 -10.2373 -10.2373 -9.2524 -9.2524 -9.2522 -9.2522 -9.2515 -9.2515 -9.2512 -9.2512 -9.2507 -9.2507 -9.2506 -9.2506 -9.2271 -9.2271 -9.2267 -9.2267 -9.2248 -9.2248 -9.2241 -9.2241 -9.2212 -9.2212 -9.2210 -9.2210 -9.2008 -9.2008 -9.2005 -9.2005 -9.1996 -9.1996 -9.1991 -9.1991 -9.1971 -9.1971 -9.1970 -9.1970 -3.3359 -3.3359 -3.3359 -3.3359 3.0110 3.0110 3.0116 3.0116 3.4779 3.4779 3.4811 3.4811 3.5730 3.5730 3.5755 3.5755 5.5652 5.5652 5.5687 5.5687 5.9254 5.9254 5.9304 5.9304 6.6149 6.6149 6.6172 6.6172 7.7134 7.7134 7.7299 7.7299 7.7682 7.7682 7.7827 7.7827 8.2357 8.2357 8.2395 8.2395 8.8090 8.8090 8.8206 8.8206 8.9579 8.9579 8.9981 8.9981 9.3367 9.3367 9.3811 9.3811 9.4470 9.4470 9.4580 9.4580 10.0085 10.0085 10.0404 10.0404 10.2773 10.2773 10.3215 10.3215 10.5934 10.5934 10.6043 10.6043 10.7399 10.7399 10.7476 10.7476 11.3494 11.3494 11.3601 11.3601 11.8805 11.8805 11.8841 11.8841 11.9805 11.9805 11.9840 11.9840 12.3983 12.3983 12.3993 12.3993 12.5502 12.5502 12.5573 12.5573 12.5800 12.5800 12.5874 12.5874 12.9134 12.9134 12.9156 12.9156 13.0427 13.0427 13.0500 13.0500 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7883 0.7883 0.6280 0.6280 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15252 PWs) bands (ev): -10.2774 -10.2774 -10.2760 -10.2760 -10.2752 -10.2752 -10.2661 -10.2661 -10.2644 -10.2644 -10.2638 -10.2638 -10.2456 -10.2456 -10.2398 -10.2398 -10.2397 -10.2397 -10.2380 -10.2380 -10.2368 -10.2368 -10.2367 -10.2367 -9.2565 -9.2565 -9.2562 -9.2562 -9.2550 -9.2550 -9.2492 -9.2492 -9.2468 -9.2468 -9.2460 -9.2460 -9.2285 -9.2285 -9.2242 -9.2242 -9.2224 -9.2224 -9.2170 -9.2170 -9.2137 -9.2137 -9.2114 -9.2114 -9.2107 -9.2107 -9.2071 -9.2071 -9.2067 -9.2067 -9.2010 -9.2010 -9.2005 -9.2005 -9.1964 -9.1964 -4.0204 -4.0204 -2.3650 -2.3650 2.2622 2.2622 2.2629 2.2629 3.0256 3.0256 3.5663 3.5663 4.1568 4.1568 4.1604 4.1604 4.2606 4.2606 5.7519 5.7519 5.8578 5.8578 6.4901 6.4901 6.6543 6.6543 7.5995 7.5995 7.6026 7.6026 7.7084 7.7084 7.7341 7.7341 8.0942 8.0942 8.2947 8.2947 8.6428 8.6428 8.7559 8.7559 8.8299 8.8299 8.9941 8.9941 9.0376 9.0376 9.3280 9.3280 9.4365 9.4365 9.4405 9.4405 9.7740 9.7740 9.9063 9.9063 9.9303 9.9303 10.0910 10.0910 10.2902 10.2902 10.5010 10.5010 10.5166 10.5166 10.6003 10.6003 10.9159 10.9159 11.1603 11.1603 11.1647 11.1647 11.1960 11.1960 11.2170 11.2170 11.5049 11.5049 11.5779 11.5779 11.8732 11.8732 12.7421 12.7421 12.9025 12.9025 12.9379 12.9379 12.9433 12.9433 12.9587 12.9587 12.9750 12.9750 12.9920 12.9920 13.0136 13.0136 13.3892 13.3898 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3595 ( 15234 PWs) bands (ev): -10.2761 -10.2761 -10.2753 -10.2753 -10.2736 -10.2736 -10.2679 -10.2679 -10.2670 -10.2670 -10.2656 -10.2656 -10.2439 -10.2439 -10.2390 -10.2390 -10.2390 -10.2390 -10.2385 -10.2385 -10.2368 -10.2368 -10.2367 -10.2367 -9.2556 -9.2556 -9.2555 -9.2555 -9.2548 -9.2548 -9.2489 -9.2489 -9.2474 -9.2474 -9.2466 -9.2466 -9.2285 -9.2285 -9.2259 -9.2259 -9.2223 -9.2223 -9.2218 -9.2218 -9.2194 -9.2194 -9.2162 -9.2162 -9.2051 -9.2051 -9.2036 -9.2036 -9.2017 -9.2017 -9.2001 -9.2001 -9.1993 -9.1993 -9.1955 -9.1955 -3.8380 -3.8380 -2.6980 -2.6980 2.5222 2.5222 2.5229 2.5229 3.1854 3.1854 3.7095 3.7095 3.9413 3.9413 3.9446 3.9446 4.8260 4.8260 5.6297 5.6297 5.7268 5.7268 6.3056 6.3056 6.4455 6.4455 7.4968 7.4968 7.5011 7.5011 7.5797 7.5797 7.8255 7.8255 7.8469 7.8469 8.3912 8.3912 8.7621 8.7621 8.7747 8.7747 8.8798 8.8798 8.9318 8.9318 9.2293 9.2293 9.2534 9.2534 9.5299 9.5299 9.5761 9.5761 9.6517 9.6517 9.7557 9.7557 9.8058 9.8058 9.8337 9.8337 10.4638 10.4638 10.6426 10.6426 10.7346 10.7346 10.7569 10.7569 10.8674 10.8674 10.9967 10.9967 11.0056 11.0056 11.4581 11.4581 11.5190 11.5190 11.8064 11.8064 11.8125 11.8125 11.9503 11.9503 12.2025 12.2025 12.5016 12.5016 12.5125 12.5125 12.5874 12.5874 13.0575 13.0575 13.0945 13.0945 13.3152 13.3152 13.3216 13.3216 13.3387 13.3387 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.7190 ( 15228 PWs) bands (ev): -10.2723 -10.2723 -10.2723 -10.2723 -10.2721 -10.2721 -10.2721 -10.2721 -10.2697 -10.2697 -10.2697 -10.2697 -10.2406 -10.2406 -10.2406 -10.2406 -10.2376 -10.2376 -10.2376 -10.2376 -10.2375 -10.2375 -10.2375 -10.2375 -9.2521 -9.2521 -9.2521 -9.2521 -9.2513 -9.2513 -9.2513 -9.2513 -9.2510 -9.2510 -9.2510 -9.2510 -9.2269 -9.2269 -9.2269 -9.2269 -9.2249 -9.2249 -9.2249 -9.2249 -9.2207 -9.2207 -9.2207 -9.2207 -9.2006 -9.2006 -9.2006 -9.2006 -9.1996 -9.1996 -9.1996 -9.1996 -9.1967 -9.1967 -9.1967 -9.1967 -3.3358 -3.3358 -3.3358 -3.3358 3.2133 3.2133 3.2133 3.2133 3.2134 3.2134 3.2134 3.2134 3.5387 3.5387 3.5387 3.5387 5.8475 5.8475 5.8475 5.8475 5.9658 5.9658 5.9658 5.9658 6.5708 6.5708 6.5708 6.5708 7.7034 7.7034 7.7034 7.7034 7.7585 7.7585 7.7585 7.7585 7.7895 7.7895 7.7895 7.7895 8.9337 8.9337 8.9337 8.9337 8.9817 8.9817 8.9817 8.9817 9.1936 9.1936 9.1936 9.1936 9.9555 9.9555 9.9555 9.9555 10.0142 10.0142 10.0142 10.0142 10.3591 10.3591 10.3591 10.3591 10.7622 10.7622 10.7622 10.7622 10.7779 10.7779 10.7779 10.7779 10.8525 10.8525 10.8525 10.8525 12.1702 12.1702 12.1702 12.1702 12.3825 12.3825 12.3825 12.3825 12.4125 12.4125 12.4125 12.4125 12.4350 12.4350 12.4350 12.4350 12.4715 12.4715 12.4715 12.4715 12.4771 12.4771 12.4771 12.4771 13.1159 13.1159 13.1160 13.1164 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 1.0000 1.0000 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 0.0000 0.0000 the Fermi energy is 11.3673 ev ! total energy = -1118.16496837 Ry Harris-Foulkes estimate = -1118.16496838 Ry estimated scf accuracy < 4.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -344.94243189 Ry hartree contribution = 274.76669702 Ry xc contribution = -367.69663592 Ry ewald contribution = -680.29214023 Ry smearing contrib. (-TS) = -0.00045735 Ry convergence has been achieved in 10 iterations Writing output data file Zr5Sn3Se.save init_run : 5.94s CPU 6.10s WALL ( 1 calls) electrons : 152.24s CPU 153.36s WALL ( 1 calls) Called by init_run: wfcinit : 5.17s CPU 5.27s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 136.51s CPU 137.45s WALL ( 11 calls) sum_band : 14.56s CPU 14.71s WALL ( 11 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.10s CPU 0.10s WALL ( 11 calls) newd : 0.99s CPU 1.01s WALL ( 11 calls) mix_rho : 0.07s CPU 0.07s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.15s WALL ( 207 calls) cegterg : 134.47s CPU 135.38s WALL ( 99 calls) Called by sum_band: sum_band:bec : 0.83s CPU 0.84s WALL ( 99 calls) addusdens : 0.44s CPU 0.45s WALL ( 11 calls) Called by *egterg: h_psi : 74.28s CPU 75.10s WALL ( 604 calls) s_psi : 4.78s CPU 4.84s WALL ( 604 calls) g_psi : 0.08s CPU 0.09s WALL ( 496 calls) cdiaghg : 46.51s CPU 46.65s WALL ( 586 calls) cegterg:over : 5.81s CPU 5.73s WALL ( 496 calls) cegterg:upda : 3.81s CPU 3.80s WALL ( 496 calls) cegterg:last : 1.22s CPU 1.24s WALL ( 99 calls) cdiaghg:chol : 1.90s CPU 1.92s WALL ( 586 calls) cdiaghg:inve : 1.64s CPU 1.65s WALL ( 586 calls) cdiaghg:para : 3.44s CPU 3.47s WALL ( 1172 calls) Called by h_psi: h_psi:vloc : 63.80s CPU 64.61s WALL ( 604 calls) h_psi:vnl : 10.38s CPU 10.38s WALL ( 604 calls) add_vuspsi : 5.02s CPU 5.04s WALL ( 604 calls) General routines calbec : 7.14s CPU 7.11s WALL ( 703 calls) fft : 0.29s CPU 0.29s WALL ( 335 calls) ffts : 0.08s CPU 0.07s WALL ( 88 calls) fftw : 72.87s CPU 73.79s WALL ( 230860 calls) interpolate : 0.16s CPU 0.14s WALL ( 88 calls) Parallel routines fft_scatter : 48.96s CPU 49.46s WALL ( 231283 calls) PWSCF : 2m45.87s CPU 2m49.20s WALL This run was terminated on: 9:48: 9 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=