Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:37:13 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 61 48 13 2247 1603 233 Max 62 49 14 2250 1615 238 Sum 4417 3505 967 161887 115837 16929 bravais-lattice index = 14 lattice parameter (alat) = 15.9909 a.u. unit-cell volume = 2425.9200 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 124.00 number of Kohn-Sham states= 148 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)= 15.990861 celldm(2)= 1.000000 celldm(3)= 0.685063 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 0.685063 ) 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 1.459721 ) 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 atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 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 ) ( 0.3425313 ) 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 ) ( 0.3425313 ) 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 ) ( 0.3425313 ) 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 ) ( 0.3425313 ) 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 ) ( 0.3425313 ) 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 ) ( 0.3425313 ) 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 ) ( 0.3425313 ) 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 ) ( 0.3425313 ) 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 ) ( 0.3425313 ) 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 ) ( 0.3425313 ) 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 ) ( 0.3425313 ) 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 ) ( 0.3425313 ) 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 0.3649301), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7298603), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3649301), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7298603), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3649301), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7298603), 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: 161887 G-vectors FFT dimensions: ( 81, 81, 60) Smooth grid: 115837 G-vectors FFT dimensions: ( 72, 72, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.91 Mb ( 404, 148) NL pseudopotentials 1.12 Mb ( 202, 364) Each V/rho on FFT grid 0.10 Mb ( 6561) Each G-vector array 0.02 Mb ( 2249) G-vector shells 0.01 Mb ( 1129) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.65 Mb ( 404, 592) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 1.64 Mb ( 364, 2, 148) Arrays for rho mixing 0.80 Mb ( 6561, 8) Initial potential from superposition of free atoms starting charge 123.97179, renormalised to 124.00000 Starting wfc are 288 randomized atomic wfcs total cpu time spent up to now is 6.7 secs per-process dynamical memory: 54.4 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 = 8.13E-04, avg # of iterations = 1.9 total cpu time spent up to now is 20.1 secs total energy = -1075.59680662 Ry Harris-Foulkes estimate = -1076.40227796 Ry estimated scf accuracy < 1.02683259 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.28E-04, avg # of iterations = 7.6 total cpu time spent up to now is 36.6 secs total energy = -1074.20904964 Ry Harris-Foulkes estimate = -1078.90669972 Ry estimated scf accuracy < 23.32890182 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.28E-04, avg # of iterations = 7.2 total cpu time spent up to now is 52.4 secs total energy = -1076.19048381 Ry Harris-Foulkes estimate = -1076.27149727 Ry estimated scf accuracy < 0.23973058 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-04, avg # of iterations = 2.8 total cpu time spent up to now is 60.3 secs total energy = -1076.21693853 Ry Harris-Foulkes estimate = -1076.22385415 Ry estimated scf accuracy < 0.02994270 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-05, avg # of iterations = 5.8 total cpu time spent up to now is 71.0 secs total energy = -1076.22248310 Ry Harris-Foulkes estimate = -1076.22313711 Ry estimated scf accuracy < 0.00125635 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.01E-06, avg # of iterations = 10.6 total cpu time spent up to now is 88.2 secs total energy = -1076.22294680 Ry Harris-Foulkes estimate = -1076.22305522 Ry estimated scf accuracy < 0.00027975 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-07, avg # of iterations = 3.4 total cpu time spent up to now is 96.4 secs total energy = -1076.22301357 Ry Harris-Foulkes estimate = -1076.22302370 Ry estimated scf accuracy < 0.00002562 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-08, avg # of iterations = 3.8 total cpu time spent up to now is 105.8 secs total energy = -1076.22301872 Ry Harris-Foulkes estimate = -1076.22301946 Ry estimated scf accuracy < 0.00000138 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-09, avg # of iterations = 5.3 total cpu time spent up to now is 119.1 secs total energy = -1076.22301957 Ry Harris-Foulkes estimate = -1076.22301966 Ry estimated scf accuracy < 0.00000021 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-10, avg # of iterations = 4.1 total cpu time spent up to now is 128.4 secs total energy = -1076.22301962 Ry Harris-Foulkes estimate = -1076.22301963 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-11, avg # of iterations = 3.8 total cpu time spent up to now is 137.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14515 PWs) bands (ev): -11.0206 -11.0206 -11.0133 -11.0133 -11.0133 -11.0133 -11.0006 -11.0006 -10.9985 -10.9985 -10.9970 -10.9970 -10.9951 -10.9951 -10.9935 -10.9935 -10.9908 -10.9908 -10.9884 -10.9884 -10.9882 -10.9882 -10.9873 -10.9873 -9.9975 -9.9975 -9.9956 -9.9956 -9.9953 -9.9953 -9.9934 -9.9934 -9.9864 -9.9864 -9.9845 -9.9845 -9.9761 -9.9761 -9.9704 -9.9704 -9.9676 -9.9676 -9.9631 -9.9631 -9.9598 -9.9598 -9.9541 -9.9541 -9.9540 -9.9540 -9.9535 -9.9535 -9.9534 -9.9534 -9.9475 -9.9475 -9.9469 -9.9469 -9.9455 -9.9455 0.8600 0.8600 2.3336 2.3336 2.3421 2.3421 3.3477 3.3477 3.3488 3.3488 3.7305 3.7305 5.7834 5.7834 6.3923 6.3923 6.9005 6.9005 6.9978 6.9978 7.0262 7.0262 7.2599 7.2599 7.4312 7.4312 7.5796 7.5796 7.6433 7.6433 8.0556 8.0556 8.2238 8.2238 8.9178 8.9178 8.9766 8.9766 8.9877 8.9877 9.0036 9.0036 9.1342 9.1342 9.1876 9.1876 9.2694 9.2694 9.2772 9.2772 9.3239 9.3239 9.3526 9.3526 9.4619 9.4619 9.7317 9.7317 9.8489 9.8489 9.9157 9.9157 9.9166 9.9166 10.7946 10.7946 10.8012 10.8012 10.8031 10.8031 10.8301 10.8301 10.8861 10.8861 11.1369 11.1369 11.6241 11.6241 11.6764 11.6764 11.8295 11.8295 12.4867 12.4867 12.5440 12.5441 12.5615 12.5615 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3649 ( 14413 PWs) bands (ev): -11.0176 -11.0176 -11.0126 -11.0126 -11.0122 -11.0122 -11.0035 -11.0035 -11.0028 -11.0028 -11.0002 -11.0002 -10.9935 -10.9935 -10.9934 -10.9934 -10.9906 -10.9906 -10.9882 -10.9882 -10.9867 -10.9867 -10.9866 -10.9866 -10.0003 -10.0003 -9.9968 -9.9968 -9.9962 -9.9962 -9.9905 -9.9905 -9.9867 -9.9867 -9.9844 -9.9844 -9.9731 -9.9731 -9.9719 -9.9719 -9.9705 -9.9705 -9.9640 -9.9640 -9.9585 -9.9585 -9.9576 -9.9576 -9.9534 -9.9534 -9.9497 -9.9497 -9.9487 -9.9487 -9.9480 -9.9480 -9.9475 -9.9475 -9.9466 -9.9466 1.1541 1.1541 2.5162 2.5162 2.5239 2.5239 3.0632 3.0632 3.3012 3.3012 3.3012 3.3012 6.1449 6.1449 6.3605 6.3605 6.4004 6.4004 6.9860 6.9860 7.0902 7.0902 7.2023 7.2023 7.3551 7.3551 8.1503 8.1503 8.2533 8.2533 8.2755 8.2755 8.3341 8.3341 8.3571 8.3571 8.7538 8.7538 8.8628 8.8628 8.8826 8.8826 8.9199 8.9199 8.9839 8.9839 9.0420 9.0420 9.3760 9.3760 9.3931 9.3931 9.3954 9.3954 9.7242 9.7242 9.8664 9.8664 9.8727 9.8727 10.3030 10.3030 10.4646 10.4646 10.5100 10.5100 10.8756 10.8756 10.9107 10.9107 10.9223 10.9223 10.9611 10.9611 11.0382 11.0382 11.8373 11.8373 11.8672 11.8672 12.3868 12.3868 12.3903 12.3903 12.4259 12.4259 12.4926 12.4931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9179 0.9179 0.2846 0.2846 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.7299 ( 14496 PWs) bands (ev): -11.0098 -11.0098 -11.0098 -11.0098 -11.0093 -11.0093 -11.0093 -11.0093 -11.0082 -11.0082 -11.0082 -11.0082 -10.9912 -10.9912 -10.9912 -10.9912 -10.9905 -10.9905 -10.9905 -10.9905 -10.9858 -10.9858 -10.9858 -10.9858 -9.9952 -9.9952 -9.9952 -9.9952 -9.9937 -9.9937 -9.9937 -9.9937 -9.9932 -9.9932 -9.9932 -9.9932 -9.9706 -9.9706 -9.9706 -9.9706 -9.9650 -9.9650 -9.9650 -9.9650 -9.9593 -9.9593 -9.9593 -9.9593 -9.9507 -9.9507 -9.9507 -9.9507 -9.9482 -9.9482 -9.9482 -9.9482 -9.9466 -9.9466 -9.9466 -9.9466 1.9688 1.9688 1.9688 1.9688 2.9613 2.9613 2.9613 2.9613 2.9658 2.9658 2.9658 2.9658 6.4774 6.4774 6.4774 6.4774 6.5269 6.5269 6.5269 6.5269 7.0801 7.0801 7.0801 7.0801 7.9092 7.9092 7.9092 7.9092 8.2833 8.2833 8.2833 8.2833 8.3978 8.3978 8.3978 8.3978 8.4708 8.4708 8.4708 8.4708 8.9868 8.9868 8.9868 8.9868 8.9966 8.9966 8.9966 8.9966 9.5052 9.5052 9.5052 9.5052 9.6487 9.6487 9.6487 9.6487 9.6624 9.6624 9.6624 9.6624 10.9478 10.9478 10.9478 10.9478 10.9639 10.9639 10.9639 10.9639 10.9888 10.9888 10.9888 10.9888 11.1415 11.1415 11.1415 11.1415 12.3575 12.3575 12.3576 12.3576 12.3768 12.3768 12.3768 12.3768 12.5437 12.5439 12.5439 12.5441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 14483 PWs) bands (ev): -11.0185 -11.0185 -11.0147 -11.0147 -11.0139 -11.0139 -10.9992 -10.9992 -10.9970 -10.9970 -10.9969 -10.9969 -10.9944 -10.9944 -10.9933 -10.9933 -10.9928 -10.9928 -10.9907 -10.9907 -10.9879 -10.9879 -10.9871 -10.9871 -9.9972 -9.9972 -9.9958 -9.9958 -9.9945 -9.9945 -9.9901 -9.9901 -9.9879 -9.9879 -9.9857 -9.9857 -9.9753 -9.9753 -9.9710 -9.9710 -9.9654 -9.9654 -9.9631 -9.9631 -9.9595 -9.9595 -9.9567 -9.9567 -9.9556 -9.9556 -9.9541 -9.9541 -9.9525 -9.9525 -9.9478 -9.9478 -9.9472 -9.9472 -9.9449 -9.9449 1.1488 1.1488 1.9246 1.9246 2.2255 2.2255 3.1913 3.1913 3.4241 3.4241 3.8345 3.8345 6.0320 6.0320 6.5263 6.5263 6.7354 6.7354 6.9861 6.9861 7.1522 7.1522 7.4472 7.4472 7.6136 7.6136 7.7940 7.7940 7.8359 7.8359 8.0583 8.0583 8.0881 8.0881 8.3205 8.3205 8.6796 8.6796 8.9775 8.9775 8.9947 8.9947 9.0893 9.0893 9.1476 9.1476 9.1852 9.1852 9.3036 9.3036 9.4351 9.4351 9.4689 9.4689 9.6575 9.6575 9.6826 9.6826 9.7216 9.7216 9.8060 9.8060 10.1702 10.1702 10.4179 10.4179 10.7513 10.7513 10.9473 10.9473 10.9979 10.9979 11.0151 11.0151 11.3510 11.3510 11.5705 11.5705 11.6181 11.6181 11.9405 11.9405 12.3467 12.3467 12.4040 12.4040 12.5157 12.5157 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 0.9971 0.9971 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3649 ( 14479 PWs) bands (ev): -11.0162 -11.0162 -11.0134 -11.0134 -11.0130 -11.0130 -11.0036 -11.0036 -11.0022 -11.0022 -11.0000 -11.0000 -10.9933 -10.9933 -10.9920 -10.9920 -10.9912 -10.9912 -10.9895 -10.9895 -10.9871 -10.9871 -10.9866 -10.9866 -9.9991 -9.9991 -9.9975 -9.9975 -9.9964 -9.9964 -9.9889 -9.9889 -9.9879 -9.9879 -9.9847 -9.9847 -9.9741 -9.9741 -9.9706 -9.9706 -9.9693 -9.9693 -9.9634 -9.9634 -9.9605 -9.9605 -9.9572 -9.9572 -9.9534 -9.9534 -9.9507 -9.9507 -9.9491 -9.9491 -9.9483 -9.9483 -9.9471 -9.9471 -9.9461 -9.9461 1.4312 1.4312 2.1524 2.1524 2.4023 2.4023 3.1648 3.1648 3.1902 3.1902 3.3491 3.3491 6.0462 6.0462 6.3212 6.3212 6.5055 6.5055 6.7399 6.7399 7.2398 7.2398 7.6062 7.6062 7.7642 7.7642 7.9121 7.9121 8.0358 8.0358 8.2458 8.2458 8.2989 8.2989 8.5701 8.5701 8.6297 8.6297 8.8155 8.8155 8.8968 8.8968 8.9271 8.9271 9.1322 9.1322 9.2422 9.2422 9.3710 9.3710 9.4509 9.4509 9.4801 9.4801 9.7010 9.7010 10.0010 10.0010 10.1665 10.1665 10.2983 10.2983 10.3532 10.3532 10.5305 10.5305 10.7035 10.7035 10.8224 10.8224 10.9673 10.9673 11.0157 11.0157 11.3588 11.3588 11.4194 11.4194 11.7055 11.7055 11.9795 11.9795 12.1592 12.1592 12.1839 12.1839 12.4159 12.4159 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 0.0807 0.0807 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.7299 ( 14474 PWs) bands (ev): -11.0104 -11.0104 -11.0101 -11.0101 -11.0094 -11.0094 -11.0088 -11.0088 -11.0082 -11.0082 -11.0079 -11.0079 -10.9913 -10.9913 -10.9908 -10.9908 -10.9902 -10.9902 -10.9893 -10.9893 -10.9869 -10.9869 -10.9865 -10.9865 -9.9952 -9.9952 -9.9949 -9.9949 -9.9947 -9.9947 -9.9945 -9.9945 -9.9929 -9.9929 -9.9928 -9.9928 -9.9692 -9.9692 -9.9690 -9.9690 -9.9652 -9.9652 -9.9645 -9.9645 -9.9612 -9.9612 -9.9607 -9.9607 -9.9507 -9.9507 -9.9506 -9.9506 -9.9483 -9.9483 -9.9481 -9.9481 -9.9461 -9.9461 -9.9460 -9.9460 2.2017 2.2017 2.2018 2.2018 2.7237 2.7237 2.7249 2.7249 2.8761 2.8761 2.8774 2.8774 6.2512 6.2512 6.2619 6.2619 6.4651 6.4651 6.4856 6.4856 7.4386 7.4386 7.4588 7.4588 7.7906 7.7906 7.8003 7.8003 8.1396 8.1396 8.1429 8.1429 8.3818 8.3818 8.4200 8.4200 8.8343 8.8343 8.8681 8.8681 9.0240 9.0240 9.0550 9.0550 9.1635 9.1635 9.1857 9.1857 9.5379 9.5379 9.5407 9.5407 9.7772 9.7772 9.7851 9.7851 9.9630 9.9630 9.9652 9.9652 10.6841 10.6841 10.6909 10.6909 11.0414 11.0414 11.0519 11.0519 11.1323 11.1323 11.1359 11.1359 11.2248 11.2248 11.2256 11.2256 11.6491 11.6491 11.6771 11.6771 11.9174 11.9174 11.9359 11.9359 12.0085 12.0085 12.0231 12.0231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 14532 PWs) bands (ev): -11.0168 -11.0168 -11.0157 -11.0157 -11.0147 -11.0147 -10.9994 -10.9994 -10.9969 -10.9969 -10.9962 -10.9962 -10.9942 -10.9942 -10.9934 -10.9934 -10.9908 -10.9908 -10.9904 -10.9904 -10.9903 -10.9903 -10.9879 -10.9879 -9.9975 -9.9975 -9.9959 -9.9959 -9.9932 -9.9932 -9.9894 -9.9894 -9.9880 -9.9880 -9.9864 -9.9864 -9.9754 -9.9754 -9.9697 -9.9697 -9.9678 -9.9678 -9.9617 -9.9617 -9.9585 -9.9585 -9.9572 -9.9572 -9.9561 -9.9561 -9.9541 -9.9541 -9.9529 -9.9529 -9.9497 -9.9497 -9.9466 -9.9466 -9.9447 -9.9447 1.5633 1.5633 1.5667 1.5667 2.0445 2.0445 3.0197 3.0197 3.7245 3.7245 3.7334 3.7334 6.4819 6.4819 6.6903 6.6903 6.7099 6.7099 6.7900 6.7900 6.7939 6.7939 7.5661 7.5661 7.6637 7.6637 7.7361 7.7361 7.8274 7.8274 7.9437 7.9437 8.3170 8.3170 8.3307 8.3307 8.6875 8.6875 8.7956 8.7956 8.8620 8.8620 9.1390 9.1390 9.1470 9.1470 9.3605 9.3605 9.3632 9.3632 9.4327 9.4327 9.4339 9.4339 9.4617 9.4617 9.7314 9.7314 9.8717 9.8717 9.8782 9.8782 10.0660 10.0660 10.5548 10.5548 10.5654 10.5654 11.0585 11.0585 11.0986 11.0986 11.2144 11.2144 11.2620 11.2620 11.2808 11.2808 11.4853 11.4853 12.2139 12.2139 12.2286 12.2286 12.4211 12.4211 12.5568 12.5568 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 0.0146 0.0146 0.0067 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3649 ( 14514 PWs) bands (ev): -11.0150 -11.0150 -11.0142 -11.0142 -11.0134 -11.0134 -11.0042 -11.0042 -11.0016 -11.0016 -10.9999 -10.9999 -10.9927 -10.9927 -10.9922 -10.9922 -10.9900 -10.9900 -10.9893 -10.9893 -10.9892 -10.9892 -10.9867 -10.9867 -9.9984 -9.9984 -9.9978 -9.9978 -9.9968 -9.9968 -9.9889 -9.9889 -9.9874 -9.9874 -9.9852 -9.9852 -9.9735 -9.9735 -9.9712 -9.9712 -9.9689 -9.9689 -9.9634 -9.9634 -9.9599 -9.9599 -9.9581 -9.9581 -9.9527 -9.9527 -9.9515 -9.9515 -9.9491 -9.9491 -9.9483 -9.9483 -9.9476 -9.9476 -9.9458 -9.9458 1.8246 1.8246 1.8279 1.8279 2.2361 2.2361 2.9883 2.9883 3.3638 3.3638 3.3687 3.3687 6.1304 6.1304 6.4144 6.4144 6.4452 6.4452 6.9241 6.9241 6.9589 6.9589 7.1460 7.1460 8.0436 8.0436 8.0481 8.0481 8.1534 8.1534 8.3099 8.3099 8.3544 8.3544 8.6425 8.6425 8.6896 8.6896 8.7223 8.7223 8.7605 8.7605 9.1408 9.1408 9.1893 9.1893 9.2651 9.2651 9.3387 9.3387 9.5722 9.5722 9.6558 9.6558 9.6625 9.6625 9.9342 9.9342 10.2800 10.2800 10.2825 10.2825 10.2952 10.2952 10.4652 10.4652 10.4835 10.4835 10.8550 10.8550 10.8979 10.8979 11.0056 11.0056 11.4776 11.4776 11.6630 11.6630 11.6641 11.6641 11.9663 11.9663 12.0659 12.0659 12.1005 12.1005 12.1061 12.1061 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 0.9146 0.9146 0.7360 0.7360 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.7299 ( 14448 PWs) bands (ev): -11.0102 -11.0102 -11.0102 -11.0102 -11.0093 -11.0093 -11.0093 -11.0093 -11.0079 -11.0079 -11.0079 -11.0079 -10.9904 -10.9904 -10.9904 -10.9904 -10.9898 -10.9898 -10.9898 -10.9898 -10.9871 -10.9871 -10.9871 -10.9871 -9.9954 -9.9954 -9.9954 -9.9954 -9.9940 -9.9940 -9.9940 -9.9940 -9.9934 -9.9934 -9.9934 -9.9934 -9.9674 -9.9674 -9.9674 -9.9674 -9.9659 -9.9659 -9.9659 -9.9659 -9.9613 -9.9613 -9.9613 -9.9613 -9.9504 -9.9504 -9.9504 -9.9504 -9.9488 -9.9488 -9.9488 -9.9488 -9.9456 -9.9456 -9.9456 -9.9456 2.5300 2.5300 2.5300 2.5300 2.5331 2.5331 2.5331 2.5331 2.6817 2.6817 2.6817 2.6817 6.3175 6.3175 6.3175 6.3175 6.7013 6.7013 6.7013 6.7013 6.7490 6.7490 6.7490 6.7490 8.2553 8.2553 8.2553 8.2553 8.2654 8.2654 8.2654 8.2654 8.3998 8.3998 8.3998 8.3998 8.9602 8.9602 8.9602 8.9602 8.9922 8.9922 8.9922 8.9922 9.2266 9.2266 9.2266 9.2266 9.6116 9.6116 9.6116 9.6116 10.0144 10.0144 10.0144 10.0144 10.0183 10.0183 10.0183 10.0183 10.3738 10.3738 10.3738 10.3738 11.0253 11.0253 11.0253 11.0253 11.0525 11.0525 11.0525 11.0525 11.3201 11.3201 11.3201 11.3202 11.7348 11.7348 11.7348 11.7348 11.9176 11.9176 11.9176 11.9176 12.0975 12.0980 12.0988 12.1120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.4974 ev ! total energy = -1076.22301963 Ry Harris-Foulkes estimate = -1076.22301963 Ry estimated scf accuracy < 7.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -410.33939047 Ry hartree contribution = 296.78963854 Ry xc contribution = -354.08889185 Ry ewald contribution = -608.58387789 Ry smearing contrib. (-TS) = -0.00049796 Ry convergence has been achieved in 11 iterations Writing output data file Zr5Sn3.save init_run : 5.27s CPU 5.42s WALL ( 1 calls) electrons : 129.88s CPU 130.80s WALL ( 1 calls) Called by init_run: wfcinit : 4.34s CPU 4.43s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 116.24s CPU 116.97s WALL ( 12 calls) sum_band : 12.47s CPU 12.62s WALL ( 12 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.08s CPU 0.08s WALL ( 12 calls) newd : 1.01s CPU 1.03s WALL ( 12 calls) mix_rho : 0.09s CPU 0.09s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.14s WALL ( 225 calls) cegterg : 114.33s CPU 114.97s WALL ( 108 calls) Called by sum_band: sum_band:bec : 0.86s CPU 0.85s WALL ( 108 calls) addusdens : 0.40s CPU 0.41s WALL ( 12 calls) Called by *egterg: h_psi : 63.16s CPU 63.72s WALL ( 641 calls) s_psi : 4.07s CPU 4.08s WALL ( 641 calls) g_psi : 0.09s CPU 0.08s WALL ( 524 calls) cdiaghg : 38.90s CPU 38.99s WALL ( 623 calls) cegterg:over : 5.08s CPU 5.06s WALL ( 524 calls) cegterg:upda : 3.27s CPU 3.30s WALL ( 524 calls) cegterg:last : 1.27s CPU 1.27s WALL ( 114 calls) cdiaghg:chol : 1.66s CPU 1.68s WALL ( 623 calls) cdiaghg:inve : 1.34s CPU 1.33s WALL ( 623 calls) cdiaghg:para : 2.96s CPU 2.91s WALL ( 1246 calls) Called by h_psi: h_psi:vloc : 53.92s CPU 54.46s WALL ( 641 calls) h_psi:vnl : 9.12s CPU 9.12s WALL ( 641 calls) add_vuspsi : 4.44s CPU 4.46s WALL ( 641 calls) General routines calbec : 6.19s CPU 6.17s WALL ( 749 calls) fft : 0.26s CPU 0.27s WALL ( 366 calls) ffts : 0.05s CPU 0.05s WALL ( 96 calls) fftw : 61.38s CPU 61.94s WALL ( 229040 calls) interpolate : 0.12s CPU 0.12s WALL ( 96 calls) Parallel routines fft_scatter : 43.11s CPU 43.12s WALL ( 229502 calls) PWSCF : 2m21.24s CPU 2m24.27s WALL This run was terminated on: 9:39:37 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=