Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:36:12 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 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 126 101 28 4748 3389 496 Max 127 102 29 4752 3407 499 Sum 4543 3643 1015 170991 122313 17913 bravais-lattice index = 14 lattice parameter (alat) = 16.2586 a.u. unit-cell volume = 2561.0577 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 134.00 number of Kohn-Sham states= 160 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)= 16.258635 celldm(2)= 1.000000 celldm(3)= 0.688076 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 0.688076 ) 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 1.453328 ) 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 As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 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 atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) As 5.00 74.92160 As( 1.00) Sn 14.00 118.71000 Sn( 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 ) ( 0.3440380 ) 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 ) ( 0.3440380 ) 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 ) ( 0.3440380 ) 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 ) ( 0.3440380 ) 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 ) ( 0.3440380 ) 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 ) ( 0.3440380 ) 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 ) ( 0.3440380 ) 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 ) ( 0.3440380 ) 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 ) ( 0.3440380 ) 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 ) ( 0.3440380 ) 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 ) ( 0.3440380 ) 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 ) ( 0.3440380 ) 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 0.3633319), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7266639), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3633319), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7266639), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3633319), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7266639), 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: 170991 G-vectors FFT dimensions: ( 81, 81, 60) Smooth grid: 122313 G-vectors FFT dimensions: ( 75, 75, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.06 Mb ( 844, 160) NL pseudopotentials 2.52 Mb ( 422, 392) Each V/rho on FFT grid 0.20 Mb ( 13122) Each G-vector array 0.04 Mb ( 4752) G-vector shells 0.02 Mb ( 2079) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.24 Mb ( 844, 640) Each subspace H/S matrix 0.39 Mb ( 160, 160) Each matrix 1.91 Mb ( 392, 2, 160) Arrays for rho mixing 1.60 Mb ( 13122, 8) Initial potential from superposition of free atoms starting charge 133.97134, renormalised to 134.00000 Starting wfc are 304 randomized atomic wfcs total cpu time spent up to now is 8.0 secs per-process dynamical memory: 82.5 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 = 5.83E-04, avg # of iterations = 2.0 total cpu time spent up to now is 26.0 secs total energy = -1116.96262520 Ry Harris-Foulkes estimate = -1117.58325472 Ry estimated scf accuracy < 0.80288592 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.99E-04, avg # of iterations = 7.2 total cpu time spent up to now is 46.1 secs total energy = -1115.92761162 Ry Harris-Foulkes estimate = -1119.09897098 Ry estimated scf accuracy < 14.43387943 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.99E-04, avg # of iterations = 6.2 total cpu time spent up to now is 65.1 secs total energy = -1117.40198245 Ry Harris-Foulkes estimate = -1117.47434820 Ry estimated scf accuracy < 0.20925161 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-04, avg # of iterations = 3.2 total cpu time spent up to now is 75.2 secs total energy = -1117.42737201 Ry Harris-Foulkes estimate = -1117.43572672 Ry estimated scf accuracy < 0.02585229 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-05, avg # of iterations = 5.6 total cpu time spent up to now is 90.0 secs total energy = -1117.43308881 Ry Harris-Foulkes estimate = -1117.43570708 Ry estimated scf accuracy < 0.00560966 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.19E-06, avg # of iterations = 6.0 total cpu time spent up to now is 103.3 secs total energy = -1117.43409130 Ry Harris-Foulkes estimate = -1117.43425257 Ry estimated scf accuracy < 0.00046649 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-07, avg # of iterations = 5.1 total cpu time spent up to now is 116.4 secs total energy = -1117.43424761 Ry Harris-Foulkes estimate = -1117.43425633 Ry estimated scf accuracy < 0.00002135 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-08, avg # of iterations = 5.3 total cpu time spent up to now is 129.1 secs total energy = -1117.43425345 Ry Harris-Foulkes estimate = -1117.43425440 Ry estimated scf accuracy < 0.00000202 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-09, avg # of iterations = 4.8 total cpu time spent up to now is 142.5 secs total energy = -1117.43425429 Ry Harris-Foulkes estimate = -1117.43425438 Ry estimated scf accuracy < 0.00000020 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-10, avg # of iterations = 4.6 total cpu time spent up to now is 155.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15313 PWs) bands (ev): -10.5087 -10.5087 -10.5070 -10.5070 -10.5062 -10.5062 -10.4954 -10.4954 -10.4950 -10.4950 -10.4948 -10.4948 -10.4724 -10.4724 -10.4715 -10.4715 -10.4714 -10.4714 -10.4675 -10.4675 -10.4651 -10.4651 -10.4640 -10.4640 -9.4880 -9.4880 -9.4878 -9.4878 -9.4866 -9.4866 -9.4788 -9.4788 -9.4776 -9.4776 -9.4756 -9.4756 -9.4574 -9.4574 -9.4525 -9.4525 -9.4491 -9.4491 -9.4464 -9.4464 -9.4460 -9.4460 -9.4412 -9.4412 -9.4403 -9.4403 -9.4394 -9.4394 -9.4317 -9.4317 -9.4310 -9.4310 -9.4266 -9.4266 -9.4265 -9.4265 -1.6270 -1.6270 0.6451 0.6451 1.8985 1.8985 2.9346 2.9346 2.9378 2.9378 3.5106 3.5106 3.5182 3.5182 3.8105 3.8105 5.7026 5.7026 6.4252 6.4252 6.4344 6.4344 6.4541 6.4541 7.0576 7.0576 7.5783 7.5783 7.6752 7.6752 7.8161 7.8161 7.9875 7.9875 8.1022 8.1022 8.1546 8.1546 8.2146 8.2146 8.2930 8.2930 8.3067 8.3067 8.4571 8.4571 8.4729 8.4729 9.6149 9.6149 9.8462 9.8462 9.8688 9.8688 9.9180 9.9180 9.9220 9.9220 9.9380 9.9380 10.0331 10.0331 10.1322 10.1322 10.1430 10.1430 10.2180 10.2180 10.2894 10.2894 10.4055 10.4055 10.4926 10.4926 10.9275 10.9275 11.8338 11.8338 11.9032 11.9032 12.2055 12.2055 12.6245 12.6245 12.6503 12.6503 12.7665 12.7665 12.8289 12.8289 12.8748 12.8748 12.9669 12.9669 12.9797 12.9797 13.1120 13.1126 13.2098 13.2103 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 0.9946 0.9946 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3633 ( 15277 PWs) bands (ev): -10.5070 -10.5070 -10.5060 -10.5060 -10.5050 -10.5050 -10.4977 -10.4977 -10.4970 -10.4970 -10.4970 -10.4970 -10.4713 -10.4713 -10.4707 -10.4707 -10.4693 -10.4693 -10.4677 -10.4677 -10.4655 -10.4655 -10.4648 -10.4648 -9.4873 -9.4873 -9.4865 -9.4865 -9.4856 -9.4856 -9.4782 -9.4782 -9.4780 -9.4780 -9.4768 -9.4768 -9.4572 -9.4572 -9.4542 -9.4542 -9.4511 -9.4511 -9.4495 -9.4495 -9.4494 -9.4494 -9.4473 -9.4473 -9.4358 -9.4358 -9.4333 -9.4333 -9.4292 -9.4292 -9.4292 -9.4292 -9.4267 -9.4267 -9.4259 -9.4259 -1.4012 -1.4012 0.1165 0.1165 2.1446 2.1446 3.1114 3.1114 3.1136 3.1136 3.5891 3.5891 3.6009 3.6009 3.6087 3.6087 5.9863 5.9863 6.0163 6.0163 6.2279 6.2279 6.7669 6.7669 6.8477 6.8477 6.8712 6.8712 7.6136 7.6136 8.1551 8.1551 8.1679 8.1679 8.3252 8.3252 8.3573 8.3573 8.4792 8.4792 8.6319 8.6319 8.6783 8.6783 8.7401 8.7401 8.8248 8.8248 8.8590 8.8590 9.6643 9.6643 9.7062 9.7062 9.7220 9.7220 9.9049 9.9049 10.0060 10.0060 10.0931 10.0931 10.1182 10.1182 10.1510 10.1510 10.2375 10.2375 10.4841 10.4841 10.5200 10.5200 10.8001 10.8001 10.8362 10.8362 11.6696 11.6696 11.7407 11.7407 12.1737 12.1737 12.5347 12.5347 12.5348 12.5348 12.5447 12.5448 12.7110 12.7110 12.7260 12.7260 12.7386 12.7386 12.8683 12.8683 12.8786 12.8786 13.1019 13.1019 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 k = 0.0000 0.0000-0.7267 ( 15362 PWs) bands (ev): -10.5025 -10.5025 -10.5025 -10.5025 -10.5022 -10.5022 -10.5022 -10.5022 -10.5014 -10.5014 -10.5014 -10.5014 -10.4690 -10.4690 -10.4690 -10.4690 -10.4675 -10.4675 -10.4675 -10.4675 -10.4669 -10.4669 -10.4669 -10.4669 -9.4831 -9.4831 -9.4831 -9.4831 -9.4816 -9.4816 -9.4816 -9.4816 -9.4812 -9.4812 -9.4812 -9.4812 -9.4556 -9.4556 -9.4556 -9.4556 -9.4534 -9.4534 -9.4534 -9.4534 -9.4508 -9.4508 -9.4508 -9.4508 -9.4297 -9.4297 -9.4297 -9.4297 -9.4276 -9.4276 -9.4276 -9.4276 -9.4275 -9.4275 -9.4275 -9.4275 -0.7629 -0.7629 -0.7629 -0.7629 2.8122 2.8122 2.8122 2.8122 3.4946 3.4946 3.4946 3.4946 3.4975 3.4975 3.4975 3.4975 6.0027 6.0027 6.0027 6.0027 6.0311 6.0311 6.0311 6.0311 7.6261 7.6261 7.6261 7.6261 7.8297 7.8297 7.8297 7.8297 8.2290 8.2290 8.2290 8.2290 8.2601 8.2601 8.2601 8.2601 8.7039 8.7039 8.7039 8.7039 9.2404 9.2404 9.2404 9.2404 9.2874 9.2874 9.2874 9.2874 9.5093 9.5093 9.5093 9.5093 9.6532 9.6532 9.6532 9.6532 10.0181 10.0181 10.0181 10.0181 10.4205 10.4205 10.4205 10.4205 10.4364 10.4364 10.4364 10.4364 11.1803 11.1803 11.1803 11.1803 11.9894 11.9894 11.9894 11.9895 12.0529 12.0529 12.0529 12.0529 12.2565 12.2565 12.2565 12.2565 12.7771 12.7771 12.7771 12.7772 12.8214 12.8214 12.8214 12.8214 12.8346 12.8346 12.8346 12.8359 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15314 PWs) bands (ev): -10.5083 -10.5083 -10.5070 -10.5070 -10.5063 -10.5063 -10.4956 -10.4956 -10.4950 -10.4950 -10.4946 -10.4946 -10.4733 -10.4733 -10.4712 -10.4712 -10.4692 -10.4692 -10.4679 -10.4679 -10.4658 -10.4658 -10.4646 -10.4646 -9.4879 -9.4879 -9.4875 -9.4875 -9.4865 -9.4865 -9.4786 -9.4786 -9.4771 -9.4771 -9.4760 -9.4760 -9.4558 -9.4558 -9.4529 -9.4529 -9.4517 -9.4517 -9.4462 -9.4462 -9.4445 -9.4445 -9.4413 -9.4413 -9.4397 -9.4397 -9.4383 -9.4383 -9.4337 -9.4337 -9.4307 -9.4307 -9.4277 -9.4277 -9.4260 -9.4260 -1.6035 -1.6035 0.6434 0.6434 1.9077 1.9077 2.5985 2.5985 2.7668 2.7668 3.6362 3.6362 3.7213 3.7213 4.0451 4.0451 5.2427 5.2427 6.3926 6.3926 6.6242 6.6242 6.7758 6.7758 7.1554 7.1554 7.6084 7.6084 7.6911 7.6911 7.7205 7.7205 7.7917 7.7917 8.1538 8.1538 8.2929 8.2929 8.4045 8.4045 8.4803 8.4803 8.5921 8.5921 8.7035 8.7035 8.7778 8.7778 9.3774 9.3774 9.4877 9.4877 9.6111 9.6111 9.6783 9.6783 9.7576 9.7576 9.8513 9.8513 9.9945 9.9945 10.0498 10.0498 10.1124 10.1124 10.3829 10.3829 10.4112 10.4112 10.4388 10.4388 10.6155 10.6155 11.4088 11.4088 11.5172 11.5172 11.5555 11.5555 11.9593 11.9593 11.9986 11.9986 12.4075 12.4075 12.4595 12.4595 12.4746 12.4746 12.7063 12.7063 12.8611 12.8612 12.9453 12.9453 13.0234 13.0234 13.1592 13.1595 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3633 ( 15285 PWs) bands (ev): -10.5069 -10.5069 -10.5060 -10.5060 -10.5048 -10.5048 -10.4977 -10.4977 -10.4976 -10.4976 -10.4964 -10.4964 -10.4719 -10.4719 -10.4701 -10.4701 -10.4686 -10.4686 -10.4675 -10.4675 -10.4661 -10.4661 -10.4651 -10.4651 -9.4869 -9.4869 -9.4865 -9.4865 -9.4857 -9.4857 -9.4786 -9.4786 -9.4777 -9.4777 -9.4767 -9.4767 -9.4562 -9.4562 -9.4547 -9.4547 -9.4523 -9.4523 -9.4506 -9.4506 -9.4488 -9.4488 -9.4461 -9.4461 -9.4350 -9.4350 -9.4327 -9.4327 -9.4306 -9.4306 -9.4295 -9.4295 -9.4273 -9.4273 -9.4251 -9.4251 -1.3815 -1.3815 0.1182 0.1182 2.1718 2.1718 2.8090 2.8090 2.9572 2.9572 3.6248 3.6248 3.6951 3.6951 3.7614 3.7614 5.8986 5.8986 6.1721 6.1721 6.3371 6.3371 6.7302 6.7302 7.1340 7.1340 7.3437 7.3437 7.4238 7.4238 7.6153 7.6153 8.0541 8.0541 8.2073 8.2073 8.4871 8.4871 8.6133 8.6133 8.6388 8.6388 8.7338 8.7338 8.8692 8.8692 9.1103 9.1103 9.1791 9.1791 9.2449 9.2449 9.5624 9.5624 9.6003 9.6003 9.7836 9.7836 9.8676 9.8676 9.9907 9.9907 10.2071 10.2071 10.2616 10.2616 10.4076 10.4076 10.6159 10.6159 10.7839 10.7839 10.8666 10.8666 10.9990 10.9990 11.3900 11.3900 11.7369 11.7369 11.8163 11.8163 11.9044 11.9044 12.0344 12.0344 12.3933 12.3933 12.4183 12.4183 12.6635 12.6635 12.6757 12.6757 12.7943 12.7944 12.9493 12.9493 12.9999 13.0000 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 0.9999 0.9999 0.4904 0.4904 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.7267 ( 15288 PWs) bands (ev): -10.5031 -10.5031 -10.5030 -10.5030 -10.5023 -10.5023 -10.5022 -10.5022 -10.5007 -10.5007 -10.5007 -10.5007 -10.4695 -10.4695 -10.4695 -10.4695 -10.4673 -10.4673 -10.4672 -10.4672 -10.4667 -10.4667 -10.4666 -10.4666 -9.4828 -9.4828 -9.4826 -9.4826 -9.4820 -9.4820 -9.4818 -9.4818 -9.4813 -9.4813 -9.4812 -9.4812 -9.4560 -9.4560 -9.4556 -9.4556 -9.4541 -9.4541 -9.4533 -9.4533 -9.4504 -9.4504 -9.4502 -9.4502 -9.4299 -9.4299 -9.4296 -9.4296 -9.4287 -9.4287 -9.4283 -9.4283 -9.4262 -9.4262 -9.4261 -9.4261 -0.7524 -0.7524 -0.7524 -0.7524 2.8830 2.8830 2.8834 2.8834 3.3154 3.3154 3.3181 3.3181 3.4047 3.4047 3.4071 3.4071 6.0757 6.0757 6.0806 6.0806 6.6008 6.6008 6.6096 6.6096 7.6258 7.6258 7.6288 7.6288 7.7508 7.7508 7.7592 7.7592 7.8674 7.8674 7.8834 7.8834 8.2175 8.2175 8.2566 8.2566 8.6459 8.6459 8.6867 8.6867 8.8121 8.8121 8.8349 8.8349 9.3018 9.3018 9.3026 9.3026 9.3926 9.3926 9.3945 9.3945 9.9693 9.9693 9.9944 9.9944 10.3233 10.3233 10.3455 10.3455 10.4454 10.4454 10.4540 10.4540 10.5964 10.5964 10.6092 10.6092 11.2305 11.2305 11.2394 11.2394 11.7823 11.7823 11.8165 11.8165 11.8384 11.8384 11.8722 11.8722 12.2916 12.2916 12.2933 12.2933 12.4478 12.4478 12.4489 12.4489 12.5711 12.5712 12.5880 12.5880 12.7804 12.7809 12.7878 12.7879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.5774-0.0000 ( 15324 PWs) bands (ev): -10.5083 -10.5083 -10.5069 -10.5069 -10.5062 -10.5062 -10.4963 -10.4963 -10.4947 -10.4947 -10.4944 -10.4944 -10.4744 -10.4744 -10.4689 -10.4689 -10.4688 -10.4688 -10.4673 -10.4673 -10.4664 -10.4664 -10.4662 -10.4662 -9.4878 -9.4878 -9.4876 -9.4876 -9.4863 -9.4863 -9.4789 -9.4789 -9.4769 -9.4769 -9.4758 -9.4758 -9.4565 -9.4565 -9.4528 -9.4528 -9.4510 -9.4510 -9.4467 -9.4467 -9.4436 -9.4436 -9.4413 -9.4413 -9.4396 -9.4396 -9.4363 -9.4363 -9.4361 -9.4361 -9.4299 -9.4299 -9.4294 -9.4294 -9.4255 -9.4255 -1.5916 -1.5916 0.6426 0.6426 2.1132 2.1132 2.1163 2.1163 2.8617 2.8617 3.6273 3.6273 4.0164 4.0164 4.0236 4.0236 5.0294 5.0294 6.3598 6.3598 6.4011 6.4011 7.3584 7.3584 7.3654 7.3654 7.6003 7.6003 7.6470 7.6470 7.6807 7.6807 7.7704 7.7704 8.0222 8.0222 8.1808 8.1808 8.5963 8.5963 8.6013 8.6013 8.6924 8.6924 8.8513 8.8513 8.8978 8.8978 9.1729 9.1729 9.2769 9.2769 9.3318 9.3318 9.5387 9.5387 9.7726 9.7726 9.7907 9.7907 10.0189 10.0189 10.1190 10.1190 10.2700 10.2700 10.2892 10.2892 10.3611 10.3611 11.0369 11.0369 11.0739 11.0739 11.0951 11.0951 11.1869 11.1869 11.4226 11.4226 11.4821 11.4821 11.8226 11.8226 12.3094 12.3094 12.5827 12.5827 12.8072 12.8072 12.8311 12.8312 12.8373 12.8374 12.8607 12.8607 12.8882 12.8882 12.8994 12.9000 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 0.0559 0.0559 0.0039 0.0039 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3633 ( 15288 PWs) bands (ev): -10.5069 -10.5069 -10.5062 -10.5062 -10.5045 -10.5045 -10.4983 -10.4983 -10.4975 -10.4975 -10.4961 -10.4961 -10.4728 -10.4728 -10.4682 -10.4682 -10.4681 -10.4681 -10.4678 -10.4678 -10.4663 -10.4663 -10.4661 -10.4661 -9.4866 -9.4866 -9.4866 -9.4866 -9.4858 -9.4858 -9.4788 -9.4788 -9.4775 -9.4775 -9.4766 -9.4766 -9.4567 -9.4567 -9.4548 -9.4548 -9.4513 -9.4513 -9.4512 -9.4512 -9.4488 -9.4488 -9.4459 -9.4459 -9.4344 -9.4344 -9.4328 -9.4328 -9.4309 -9.4309 -9.4290 -9.4290 -9.4285 -9.4285 -9.4246 -9.4246 -1.3716 -1.3716 0.1190 0.1190 2.3725 2.3725 2.3755 2.3755 3.0213 3.0213 3.6265 3.6265 3.7821 3.7821 3.7871 3.7871 5.8880 5.8880 6.2004 6.2004 6.2226 6.2226 7.1880 7.1880 7.1920 7.1920 7.4489 7.4489 7.4929 7.4929 7.5028 7.5028 7.8594 7.8594 7.9061 7.9061 8.4102 8.4102 8.6668 8.6668 8.6853 8.6853 8.7578 8.7578 9.1110 9.1110 9.1265 9.1265 9.2299 9.2299 9.3238 9.3238 9.4843 9.4843 9.5588 9.5588 9.6502 9.6502 9.6689 9.6689 9.8432 9.8432 10.2657 10.2657 10.6441 10.6441 10.6443 10.6443 10.6564 10.6564 10.8291 10.8291 10.8410 10.8410 11.2091 11.2091 11.3587 11.3587 11.4201 11.4201 11.7287 11.7287 11.7366 11.7366 11.8789 11.8789 12.0186 12.0186 12.3533 12.3533 12.3638 12.3638 12.7259 12.7259 12.9401 12.9401 12.9775 12.9775 13.1923 13.1923 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.7267 ( 15276 PWs) bands (ev): -10.5029 -10.5029 -10.5029 -10.5029 -10.5027 -10.5027 -10.5027 -10.5027 -10.5004 -10.5004 -10.5004 -10.5004 -10.4697 -10.4697 -10.4697 -10.4697 -10.4669 -10.4669 -10.4669 -10.4669 -10.4667 -10.4667 -10.4667 -10.4667 -9.4825 -9.4825 -9.4825 -9.4825 -9.4819 -9.4819 -9.4819 -9.4819 -9.4816 -9.4816 -9.4816 -9.4816 -9.4557 -9.4557 -9.4557 -9.4557 -9.4542 -9.4542 -9.4542 -9.4542 -9.4499 -9.4499 -9.4499 -9.4499 -9.4298 -9.4298 -9.4298 -9.4298 -9.4288 -9.4288 -9.4288 -9.4288 -9.4257 -9.4257 -9.4257 -9.4257 -0.7472 -0.7472 -0.7472 -0.7472 3.0576 3.0576 3.0576 3.0576 3.0607 3.0607 3.0607 3.0607 3.3859 3.3859 3.3859 3.3859 6.5064 6.5064 6.5064 6.5064 6.5237 6.5237 6.5237 6.5237 7.6349 7.6349 7.6349 7.6349 7.7435 7.7435 7.7435 7.7435 7.8570 7.8570 7.8570 7.8570 7.8581 7.8581 7.8581 7.8581 8.7711 8.7711 8.7711 8.7711 8.8086 8.8086 8.8086 8.8086 8.9685 8.9685 8.9685 8.9685 9.9271 9.9271 9.9271 9.9271 9.9622 9.9622 9.9622 9.9622 10.4074 10.4074 10.4074 10.4074 10.6441 10.6441 10.6441 10.6441 10.6620 10.6620 10.6620 10.6620 10.6717 10.6717 10.6717 10.6717 12.0699 12.0699 12.0699 12.0699 12.2234 12.2234 12.2234 12.2234 12.2447 12.2447 12.2447 12.2447 12.2683 12.2683 12.2683 12.2683 12.3955 12.3955 12.3955 12.3955 12.4292 12.4292 12.4292 12.4292 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 the Fermi energy is 10.9985 ev ! total energy = -1117.43425435 Ry Harris-Foulkes estimate = -1117.43425435 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -354.39377201 Ry hartree contribution = 277.42197745 Ry xc contribution = -377.62477631 Ry ewald contribution = -662.83719164 Ry smearing contrib. (-TS) = -0.00049185 Ry convergence has been achieved in 10 iterations Writing output data file Zr5Sn3As.save init_run : 6.04s CPU 6.19s WALL ( 1 calls) electrons : 145.60s CPU 147.99s WALL ( 1 calls) Called by init_run: wfcinit : 5.46s CPU 5.52s WALL ( 1 calls) potinit : 0.07s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 130.15s CPU 131.50s WALL ( 11 calls) sum_band : 14.04s CPU 14.58s WALL ( 11 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.10s CPU 0.09s WALL ( 11 calls) newd : 1.24s CPU 1.76s WALL ( 11 calls) mix_rho : 0.10s CPU 0.09s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.31s WALL ( 207 calls) cegterg : 125.35s CPU 126.64s WALL ( 99 calls) Called by sum_band: sum_band:bec : 0.82s CPU 0.81s WALL ( 99 calls) addusdens : 0.66s CPU 1.14s WALL ( 11 calls) Called by *egterg: h_psi : 72.53s CPU 72.91s WALL ( 576 calls) s_psi : 6.75s CPU 6.70s WALL ( 576 calls) g_psi : 0.19s CPU 0.17s WALL ( 468 calls) cdiaghg : 32.84s CPU 33.23s WALL ( 558 calls) cegterg:over : 6.78s CPU 6.72s WALL ( 468 calls) cegterg:upda : 6.20s CPU 6.28s WALL ( 468 calls) cegterg:last : 1.88s CPU 1.86s WALL ( 99 calls) cdiaghg:chol : 2.14s CPU 2.20s WALL ( 558 calls) cdiaghg:inve : 1.73s CPU 1.73s WALL ( 558 calls) cdiaghg:para : 3.03s CPU 3.11s WALL ( 1116 calls) Called by h_psi: h_psi:vloc : 58.24s CPU 58.52s WALL ( 576 calls) h_psi:vnl : 13.88s CPU 13.97s WALL ( 576 calls) add_vuspsi : 7.01s CPU 7.03s WALL ( 576 calls) General routines calbec : 9.04s CPU 9.13s WALL ( 675 calls) fft : 0.23s CPU 0.24s WALL ( 335 calls) ffts : 0.05s CPU 0.04s WALL ( 88 calls) fftw : 64.20s CPU 64.38s WALL ( 227008 calls) interpolate : 0.12s CPU 0.10s WALL ( 88 calls) Parallel routines fft_scatter : 17.40s CPU 17.40s WALL ( 227431 calls) PWSCF : 2m36.07s CPU 2m40.27s WALL This run was terminated on: 19:38:53 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=