Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:38:31 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 65 52 14 2469 1756 258 Max 66 53 15 2472 1779 261 Sum 4741 3793 1045 177897 127323 18675 bravais-lattice index = 14 lattice parameter (alat) = 16.5646 a.u. unit-cell volume = 2665.9837 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 2 number of electrons = 152.00 number of Kohn-Sham states= 182 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)= 16.564582 celldm(2)= 1.000000 celldm(3)= 0.677307 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 0.677307 ) 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 1.476436 ) 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 ) ( 0.3386534 ) 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 ) ( 0.3386534 ) 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 ) ( 0.3386534 ) 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 ) ( 0.3386534 ) 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 ) ( 0.3386534 ) 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 ) ( 0.3386534 ) 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 ) ( 0.3386534 ) 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 ) ( 0.3386534 ) 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 ) ( 0.3386534 ) 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 ) ( 0.3386534 ) 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 ) ( 0.3386534 ) 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 ) ( 0.3386534 ) 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 0.3691090), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7382180), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3691090), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7382180), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3691090), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7382180), 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: 177897 G-vectors FFT dimensions: ( 90, 90, 60) Smooth grid: 127323 G-vectors FFT dimensions: ( 75, 75, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.22 Mb ( 438, 182) NL pseudopotentials 1.44 Mb ( 219, 432) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2472) G-vector shells 0.01 Mb ( 1210) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.87 Mb ( 438, 728) Each subspace H/S matrix 0.22 Mb ( 121, 121) Each matrix 2.40 Mb ( 432, 2, 182) Arrays for rho mixing 0.99 Mb ( 8100, 8) Initial potential from superposition of free atoms starting charge 151.96960, renormalised to 152.00000 Starting wfc are 324 randomized atomic wfcs total cpu time spent up to now is 7.1 secs per-process dynamical memory: 62.0 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 = 5.25E-04, avg # of iterations = 2.1 total cpu time spent up to now is 23.0 secs total energy = -1401.62730735 Ry Harris-Foulkes estimate = -1402.27560650 Ry estimated scf accuracy < 0.82431185 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-04, avg # of iterations = 7.1 total cpu time spent up to now is 40.8 secs total energy = -1400.53090019 Ry Harris-Foulkes estimate = -1403.91505155 Ry estimated scf accuracy < 15.64286468 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-04, avg # of iterations = 6.4 total cpu time spent up to now is 57.6 secs total energy = -1402.11115340 Ry Harris-Foulkes estimate = -1402.15814754 Ry estimated scf accuracy < 0.12345844 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.12E-05, avg # of iterations = 3.1 total cpu time spent up to now is 67.4 secs total energy = -1402.12997031 Ry Harris-Foulkes estimate = -1402.13234282 Ry estimated scf accuracy < 0.00986007 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.49E-06, avg # of iterations = 8.3 total cpu time spent up to now is 83.9 secs total energy = -1402.13252505 Ry Harris-Foulkes estimate = -1402.13315983 Ry estimated scf accuracy < 0.00326465 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.15E-06, avg # of iterations = 4.1 total cpu time spent up to now is 92.6 secs total energy = -1402.13263519 Ry Harris-Foulkes estimate = -1402.13279472 Ry estimated scf accuracy < 0.00051470 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-07, avg # of iterations = 5.7 total cpu time spent up to now is 104.1 secs total energy = -1402.13276159 Ry Harris-Foulkes estimate = -1402.13278806 Ry estimated scf accuracy < 0.00013344 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.78E-08, avg # of iterations = 3.2 total cpu time spent up to now is 112.4 secs total energy = -1402.13276844 Ry Harris-Foulkes estimate = -1402.13277153 Ry estimated scf accuracy < 0.00001338 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.80E-09, avg # of iterations = 5.0 total cpu time spent up to now is 124.2 secs total energy = -1402.13277368 Ry Harris-Foulkes estimate = -1402.13277412 Ry estimated scf accuracy < 0.00000252 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-09, avg # of iterations = 2.2 total cpu time spent up to now is 132.0 secs total energy = -1402.13277319 Ry Harris-Foulkes estimate = -1402.13277386 Ry estimated scf accuracy < 0.00000274 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-09, avg # of iterations = 3.3 total cpu time spent up to now is 140.9 secs total energy = -1402.13277357 Ry Harris-Foulkes estimate = -1402.13277360 Ry estimated scf accuracy < 0.00000008 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-11, avg # of iterations = 4.8 total cpu time spent up to now is 152.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15955 PWs) bands (ev): -10.7685 -10.7685 -10.6843 -10.6843 -10.6506 -10.6506 -10.6269 -10.6269 -10.3332 -10.3332 -10.3317 -10.3317 -10.3310 -10.3310 -10.3211 -10.3211 -10.3209 -10.3209 -10.3207 -10.3207 -10.2957 -10.2957 -10.2950 -10.2950 -10.2949 -10.2949 -10.2918 -10.2918 -10.2892 -10.2892 -10.2892 -10.2892 -9.7628 -9.7628 -9.7190 -9.7190 -9.6044 -9.6044 -9.5800 -9.5800 -9.5760 -9.5760 -9.5443 -9.5443 -9.3102 -9.3102 -9.3096 -9.3096 -9.3079 -9.3079 -9.3030 -9.3030 -9.3007 -9.3007 -9.3006 -9.3006 -9.2787 -9.2787 -9.2764 -9.2764 -9.2753 -9.2753 -9.2705 -9.2705 -9.2683 -9.2683 -9.2665 -9.2665 -9.2609 -9.2609 -9.2607 -9.2607 -9.2571 -9.2571 -9.2530 -9.2530 -9.2521 -9.2521 -9.2501 -9.2501 0.9476 0.9476 2.9857 2.9857 3.2129 3.2129 3.2131 3.2131 3.7135 3.7135 3.7145 3.7145 4.1390 4.1390 5.1250 5.1250 6.7085 6.7085 7.1653 7.1653 7.1823 7.1823 7.1890 7.1890 7.4592 7.4592 8.1391 8.1391 8.2441 8.2441 8.3989 8.3989 8.4847 8.4847 8.4849 8.4849 8.5808 8.5808 8.8340 8.8340 8.8452 8.8452 8.8733 8.8733 8.8980 8.8980 9.0191 9.0191 9.7549 9.7549 9.9793 9.9793 10.2623 10.2623 10.2741 10.2741 10.3882 10.3882 10.3938 10.3938 10.4280 10.4280 10.4944 10.4944 10.5728 10.5728 10.5897 10.5897 10.6104 10.6104 10.6137 10.6137 10.6925 10.6925 11.8702 11.8702 12.2838 12.2838 12.3038 12.3038 12.3462 12.3462 12.6332 12.6332 12.8207 12.8207 12.8712 12.8712 12.8769 12.8769 13.0126 13.0126 13.0249 13.0249 13.2140 13.2140 13.2454 13.2454 13.3521 13.3525 13.4072 13.5129 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 1.0000 1.0000 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 0.3691 ( 15931 PWs) bands (ev): -10.7446 -10.7446 -10.6860 -10.6860 -10.6464 -10.6464 -10.6297 -10.6297 -10.3315 -10.3315 -10.3303 -10.3303 -10.3298 -10.3298 -10.3227 -10.3227 -10.3225 -10.3225 -10.3222 -10.3222 -10.2948 -10.2948 -10.2935 -10.2935 -10.2933 -10.2933 -10.2917 -10.2917 -10.2896 -10.2896 -10.2893 -10.2893 -9.7449 -9.7449 -9.7000 -9.7000 -9.6119 -9.6119 -9.6016 -9.6016 -9.5789 -9.5789 -9.5764 -9.5764 -9.3086 -9.3086 -9.3085 -9.3085 -9.3066 -9.3066 -9.3019 -9.3019 -9.3010 -9.3010 -9.3009 -9.3009 -9.2786 -9.2786 -9.2772 -9.2772 -9.2756 -9.2756 -9.2732 -9.2732 -9.2722 -9.2722 -9.2708 -9.2708 -9.2578 -9.2578 -9.2566 -9.2566 -9.2545 -9.2545 -9.2520 -9.2520 -9.2516 -9.2516 -9.2499 -9.2499 1.2353 1.2353 3.2031 3.2031 3.2868 3.2868 3.3875 3.3875 3.3885 3.3885 3.8086 3.8086 3.8118 3.8118 4.6427 4.6427 6.6768 6.6768 6.7072 6.7072 7.0282 7.0282 7.5544 7.5544 7.5654 7.5654 7.6194 7.6194 8.3243 8.3243 8.4495 8.4495 8.6294 8.6294 8.6908 8.6908 8.7790 8.7790 8.8744 8.8744 9.0800 9.0800 9.1030 9.1030 9.1640 9.1640 9.3228 9.3228 9.3261 9.3261 10.1615 10.1615 10.2966 10.2966 10.3335 10.3335 10.4671 10.4671 10.5141 10.5141 10.5199 10.5199 10.6043 10.6043 10.6593 10.6593 10.7209 10.7209 10.7760 10.7760 10.8867 10.8867 10.9162 10.9162 11.0395 11.0395 12.1128 12.1128 12.1639 12.1639 12.3027 12.3027 12.7008 12.7008 12.7008 12.7008 12.7889 12.7889 12.8324 12.8324 12.9108 12.9108 12.9148 12.9148 13.1147 13.1147 13.1153 13.1153 13.2416 13.2416 13.4393 13.4393 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9661 0.9661 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.7382 ( 15878 PWs) bands (ev): -10.7040 -10.7040 -10.7040 -10.7040 -10.6373 -10.6373 -10.6373 -10.6373 -10.3273 -10.3273 -10.3273 -10.3273 -10.3263 -10.3263 -10.3263 -10.3263 -10.3261 -10.3261 -10.3261 -10.3261 -10.2926 -10.2926 -10.2926 -10.2926 -10.2911 -10.2911 -10.2911 -10.2911 -10.2908 -10.2908 -10.2908 -10.2908 -9.6838 -9.6838 -9.6838 -9.6838 -9.6521 -9.6521 -9.6521 -9.6521 -9.5849 -9.5849 -9.5849 -9.5849 -9.3056 -9.3056 -9.3056 -9.3056 -9.3029 -9.3029 -9.3029 -9.3029 -9.3029 -9.3029 -9.3029 -9.3029 -9.2770 -9.2770 -9.2770 -9.2770 -9.2763 -9.2763 -9.2763 -9.2763 -9.2757 -9.2757 -9.2757 -9.2757 -9.2531 -9.2531 -9.2531 -9.2531 -9.2517 -9.2517 -9.2517 -9.2517 -9.2515 -9.2515 -9.2515 -9.2515 2.0648 2.0648 2.0648 2.0648 3.7424 3.7424 3.7424 3.7424 3.7459 3.7459 3.7459 3.7459 3.8174 3.8174 3.8174 3.8174 6.6672 6.6672 6.6672 6.6672 6.6949 6.6949 6.6949 6.6949 7.8480 7.8480 7.8480 7.8480 8.4352 8.4352 8.4352 8.4352 8.5703 8.5703 8.5703 8.5703 8.7883 8.7883 8.7883 8.7883 9.5195 9.5195 9.5195 9.5195 9.5463 9.5463 9.5463 9.5463 9.6429 9.6429 9.6429 9.6429 10.3841 10.3841 10.3841 10.3841 10.4639 10.4639 10.4639 10.4639 10.7295 10.7295 10.7295 10.7295 10.8095 10.8095 10.8095 10.8095 11.0330 11.0330 11.0330 11.0330 11.2573 11.2573 11.2573 11.2573 12.2786 12.2786 12.2786 12.2786 12.3421 12.3421 12.3421 12.3421 12.7015 12.7015 12.7015 12.7016 12.7293 12.7293 12.7293 12.7293 13.0851 13.0851 13.0851 13.0851 13.1276 13.1276 13.1280 13.1281 13.2434 13.2442 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9787 0.9787 0.9787 0.9787 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15948 PWs) bands (ev): -10.7685 -10.7685 -10.6846 -10.6846 -10.6506 -10.6506 -10.6267 -10.6267 -10.3326 -10.3326 -10.3318 -10.3318 -10.3306 -10.3306 -10.3220 -10.3220 -10.3209 -10.3209 -10.3207 -10.3207 -10.2963 -10.2963 -10.2946 -10.2946 -10.2931 -10.2931 -10.2920 -10.2920 -10.2903 -10.2903 -10.2896 -10.2896 -9.7628 -9.7628 -9.7191 -9.7191 -9.6041 -9.6041 -9.5799 -9.5799 -9.5759 -9.5759 -9.5442 -9.5442 -9.3110 -9.3110 -9.3098 -9.3098 -9.3089 -9.3089 -9.3021 -9.3021 -9.3009 -9.3009 -9.2991 -9.2991 -9.2790 -9.2790 -9.2772 -9.2772 -9.2762 -9.2762 -9.2696 -9.2696 -9.2678 -9.2678 -9.2652 -9.2652 -9.2610 -9.2610 -9.2596 -9.2596 -9.2563 -9.2563 -9.2555 -9.2555 -9.2522 -9.2522 -9.2502 -9.2502 1.1473 1.1473 2.4302 2.4302 3.0519 3.0519 3.0803 3.0803 3.8685 3.8685 4.0949 4.0949 4.2571 4.2571 5.1173 5.1173 6.5079 6.5079 6.8770 6.8770 7.4030 7.4030 7.5036 7.5036 7.5570 7.5570 8.0407 8.0407 8.0985 8.0985 8.4815 8.4815 8.5676 8.5676 8.5953 8.5953 8.7477 8.7477 8.9596 8.9596 8.9936 8.9936 9.1055 9.1055 9.1613 9.1613 9.1906 9.1906 9.7678 9.7678 9.9482 9.9482 9.9705 9.9705 10.1155 10.1155 10.1650 10.1650 10.2168 10.2168 10.2268 10.2268 10.2683 10.2683 10.5602 10.5602 10.5987 10.5987 10.6888 10.6888 10.7262 10.7262 10.8351 10.8351 11.9082 11.9082 11.9823 11.9823 12.0728 12.0728 12.2322 12.2322 12.3452 12.3452 12.4028 12.4028 12.5419 12.5419 12.8949 12.8949 12.9171 12.9171 13.0840 13.0840 13.1622 13.1622 13.2656 13.2656 13.3397 13.3397 13.5058 13.5058 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 1.0000 1.0000 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 0.3691 ( 15915 PWs) bands (ev): -10.7446 -10.7446 -10.6862 -10.6862 -10.6463 -10.6463 -10.6295 -10.6295 -10.3313 -10.3313 -10.3306 -10.3306 -10.3292 -10.3292 -10.3235 -10.3235 -10.3229 -10.3229 -10.3218 -10.3218 -10.2951 -10.2951 -10.2934 -10.2934 -10.2924 -10.2924 -10.2915 -10.2915 -10.2903 -10.2903 -10.2896 -10.2896 -9.7450 -9.7450 -9.7000 -9.7000 -9.6118 -9.6118 -9.6015 -9.6015 -9.5788 -9.5788 -9.5764 -9.5764 -9.3091 -9.3091 -9.3084 -9.3084 -9.3074 -9.3074 -9.3020 -9.3020 -9.3008 -9.3008 -9.2997 -9.2997 -9.2788 -9.2788 -9.2780 -9.2780 -9.2761 -9.2761 -9.2730 -9.2730 -9.2718 -9.2718 -9.2694 -9.2694 -9.2575 -9.2575 -9.2560 -9.2560 -9.2545 -9.2545 -9.2537 -9.2537 -9.2515 -9.2515 -9.2496 -9.2496 1.4251 1.4251 2.6872 2.6872 3.2173 3.2173 3.2807 3.2807 3.4472 3.4472 3.9510 3.9510 4.0595 4.0595 4.4094 4.4094 6.7330 6.7330 6.9279 6.9279 7.3500 7.3500 7.4052 7.4052 7.9038 7.9038 7.9405 7.9405 8.1887 8.1887 8.3285 8.3285 8.4282 8.4282 8.6137 8.6137 8.8529 8.8529 8.9398 8.9398 9.0175 9.0175 9.2148 9.2148 9.3550 9.3550 9.5074 9.5074 9.5504 9.5504 9.7017 9.7017 9.9907 9.9907 10.0977 10.0977 10.3183 10.3183 10.3782 10.3782 10.4930 10.4930 10.5546 10.5546 10.6352 10.6352 10.8528 10.8528 11.0473 11.0473 11.0564 11.0564 11.1021 11.1021 11.4445 11.4445 11.7719 11.7719 11.8079 11.8079 12.1079 12.1079 12.1442 12.1442 12.5100 12.5100 12.6368 12.6368 12.7168 12.7168 12.7730 12.7730 12.7998 12.7998 13.0691 13.0691 13.3503 13.3503 13.3978 13.3978 13.4468 13.4469 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9414 0.9414 0.8918 0.8918 0.2219 0.2219 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.7382 ( 15904 PWs) bands (ev): -10.7041 -10.7041 -10.7041 -10.7041 -10.6372 -10.6372 -10.6372 -10.6372 -10.3277 -10.3277 -10.3277 -10.3277 -10.3270 -10.3270 -10.3270 -10.3270 -10.3253 -10.3253 -10.3253 -10.3253 -10.2929 -10.2929 -10.2929 -10.2929 -10.2910 -10.2910 -10.2910 -10.2910 -10.2905 -10.2905 -10.2905 -10.2905 -9.6838 -9.6838 -9.6838 -9.6838 -9.6521 -9.6521 -9.6521 -9.6521 -9.5848 -9.5848 -9.5848 -9.5848 -9.3051 -9.3051 -9.3050 -9.3050 -9.3037 -9.3037 -9.3035 -9.3035 -9.3029 -9.3029 -9.3028 -9.3028 -9.2780 -9.2780 -9.2779 -9.2779 -9.2765 -9.2765 -9.2763 -9.2763 -9.2744 -9.2744 -9.2743 -9.2743 -9.2535 -9.2535 -9.2531 -9.2531 -9.2527 -9.2527 -9.2522 -9.2522 -9.2507 -9.2507 -9.2505 -9.2505 2.2297 2.2297 2.2297 2.2297 3.3616 3.3616 3.3625 3.3625 3.6512 3.6512 3.6529 3.6529 3.8792 3.8792 3.8799 3.8799 6.6799 6.6799 6.6835 6.6835 7.3977 7.3977 7.4068 7.4068 7.8826 7.8826 7.8995 7.8995 8.1916 8.1916 8.2353 8.2353 8.6295 8.6295 8.6916 8.6916 8.9237 8.9237 8.9294 8.9294 9.1171 9.1171 9.1216 9.1216 9.3549 9.3549 9.3983 9.3983 9.7289 9.7289 9.7347 9.7347 10.3326 10.3326 10.3524 10.3524 10.5331 10.5331 10.5427 10.5427 10.6973 10.6973 10.7241 10.7241 10.8024 10.8024 10.8355 10.8355 11.0801 11.0801 11.0858 11.0858 11.4524 11.4524 11.4690 11.4690 11.9792 11.9792 12.0093 12.0093 12.1474 12.1474 12.2094 12.2094 12.4288 12.4288 12.4526 12.4526 12.6143 12.6143 12.6271 12.6271 12.9277 12.9277 12.9327 12.9327 13.0613 13.0613 13.0675 13.0675 13.1402 13.1402 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5906 0.5906 0.4869 0.4869 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15888 PWs) bands (ev): -10.7685 -10.7685 -10.6847 -10.6847 -10.6506 -10.6506 -10.6266 -10.6266 -10.3324 -10.3324 -10.3316 -10.3316 -10.3306 -10.3306 -10.3224 -10.3224 -10.3212 -10.3212 -10.3204 -10.3204 -10.2971 -10.2971 -10.2928 -10.2928 -10.2925 -10.2925 -10.2918 -10.2918 -10.2909 -10.2909 -10.2907 -10.2907 -9.7628 -9.7628 -9.7191 -9.7191 -9.6040 -9.6040 -9.5798 -9.5798 -9.5758 -9.5758 -9.5442 -9.5442 -9.3109 -9.3109 -9.3101 -9.3101 -9.3095 -9.3095 -9.3017 -9.3017 -9.3006 -9.3006 -9.2988 -9.2988 -9.2800 -9.2800 -9.2765 -9.2765 -9.2763 -9.2763 -9.2696 -9.2696 -9.2673 -9.2673 -9.2645 -9.2645 -9.2612 -9.2612 -9.2579 -9.2579 -9.2579 -9.2579 -9.2548 -9.2548 -9.2537 -9.2537 -9.2499 -9.2499 1.2891 1.2891 2.4325 2.4325 2.4333 2.4333 3.3287 3.3287 4.1130 4.1130 4.1753 4.1753 4.1790 4.1790 5.1135 5.1135 6.3551 6.3551 7.0113 7.0113 7.0598 7.0598 7.7501 7.7501 7.7577 7.7577 7.9778 7.9778 8.0256 8.0256 8.5372 8.5372 8.6358 8.6358 8.8269 8.8269 9.0516 9.0516 9.0542 9.0542 9.0618 9.0618 9.1180 9.1180 9.1488 9.1488 9.1931 9.1931 9.6103 9.6103 9.6223 9.6223 9.6862 9.6862 10.0403 10.0403 10.2060 10.2060 10.2105 10.2105 10.3527 10.3527 10.4181 10.4181 10.4302 10.4302 10.4909 10.4909 10.5090 10.5090 11.3567 11.3567 11.4095 11.4095 11.4095 11.4095 11.5353 11.5353 11.8807 11.8807 11.9457 11.9457 12.3141 12.3141 12.3250 12.3250 12.7707 12.7707 12.7837 12.7837 12.9283 12.9283 12.9500 12.9500 13.1291 13.1291 13.1472 13.1472 13.4483 13.4483 13.4641 13.4641 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.3691 ( 15921 PWs) bands (ev): -10.7447 -10.7447 -10.6863 -10.6863 -10.6463 -10.6463 -10.6294 -10.6294 -10.3310 -10.3310 -10.3309 -10.3309 -10.3289 -10.3289 -10.3238 -10.3238 -10.3234 -10.3234 -10.3215 -10.3215 -10.2957 -10.2957 -10.2920 -10.2920 -10.2919 -10.2919 -10.2918 -10.2918 -10.2905 -10.2905 -10.2903 -10.2903 -9.7450 -9.7450 -9.7000 -9.7000 -9.6117 -9.6117 -9.6015 -9.6015 -9.5788 -9.5788 -9.5764 -9.5764 -9.3090 -9.3090 -9.3085 -9.3085 -9.3080 -9.3080 -9.3020 -9.3020 -9.3003 -9.3003 -9.2995 -9.2995 -9.2797 -9.2797 -9.2777 -9.2777 -9.2755 -9.2755 -9.2735 -9.2735 -9.2716 -9.2716 -9.2688 -9.2688 -9.2574 -9.2574 -9.2555 -9.2555 -9.2546 -9.2546 -9.2537 -9.2537 -9.2525 -9.2525 -9.2493 -9.2493 1.5579 1.5579 2.6893 2.6893 2.6899 2.6899 3.3423 3.3423 3.7668 3.7668 3.9938 3.9938 3.9960 3.9960 4.3264 4.3264 6.8224 6.8224 6.8441 6.8441 7.5572 7.5572 7.5879 7.5879 7.8037 7.8037 8.0073 8.0073 8.2381 8.2381 8.2962 8.2962 8.5330 8.5330 8.6174 8.6174 8.8584 8.8584 8.9833 8.9833 9.0259 9.0259 9.0436 9.0436 9.3788 9.3788 9.5822 9.5822 9.5930 9.5930 9.8572 9.8572 9.9474 9.9474 9.9892 9.9892 10.1077 10.1077 10.1735 10.1735 10.4076 10.4076 10.4846 10.4846 10.7960 10.7960 10.9910 10.9910 10.9937 10.9937 11.1789 11.1789 11.1871 11.1871 11.5755 11.5755 11.7026 11.7026 11.9575 11.9575 11.9676 11.9676 12.0207 12.0207 12.0881 12.0881 12.5173 12.5173 12.5185 12.5185 12.7730 12.7730 13.0866 13.0866 13.1149 13.1149 13.1526 13.1526 13.3437 13.3437 13.3804 13.3804 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.9988 0.9988 0.0010 0.0010 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.7382 ( 15912 PWs) bands (ev): -10.7041 -10.7041 -10.7041 -10.7041 -10.6371 -10.6371 -10.6371 -10.6371 -10.3277 -10.3277 -10.3277 -10.3277 -10.3273 -10.3273 -10.3273 -10.3273 -10.3251 -10.3251 -10.3251 -10.3251 -10.2931 -10.2931 -10.2931 -10.2931 -10.2907 -10.2907 -10.2907 -10.2907 -10.2906 -10.2906 -10.2906 -10.2906 -9.6838 -9.6838 -9.6838 -9.6838 -9.6521 -9.6521 -9.6521 -9.6521 -9.5848 -9.5848 -9.5848 -9.5848 -9.3047 -9.3047 -9.3047 -9.3047 -9.3037 -9.3037 -9.3037 -9.3037 -9.3031 -9.3031 -9.3031 -9.3031 -9.2781 -9.2781 -9.2781 -9.2781 -9.2767 -9.2767 -9.2767 -9.2767 -9.2738 -9.2738 -9.2738 -9.2738 -9.2536 -9.2536 -9.2536 -9.2536 -9.2524 -9.2524 -9.2524 -9.2524 -9.2504 -9.2504 -9.2504 -9.2504 2.3421 2.3421 2.3421 2.3421 3.3511 3.3511 3.3511 3.3511 3.3512 3.3512 3.3512 3.3512 3.9650 3.9650 3.9650 3.9650 7.0970 7.0970 7.0970 7.0970 7.1011 7.1011 7.1011 7.1011 8.1297 8.1297 8.1297 8.1297 8.4021 8.4021 8.4021 8.4021 8.4885 8.4885 8.4885 8.4885 9.0269 9.0269 9.0269 9.0269 9.1093 9.1093 9.1093 9.1093 9.1909 9.1909 9.1909 9.1909 9.5056 9.5056 9.5056 9.5056 10.4785 10.4785 10.4785 10.4785 10.5022 10.5022 10.5022 10.5022 10.7497 10.7497 10.7497 10.7497 10.9315 10.9315 10.9315 10.9315 11.0059 11.0059 11.0059 11.0059 11.2650 11.2650 11.2650 11.2650 12.2782 12.2782 12.2782 12.2782 12.2952 12.2952 12.2952 12.2952 12.4627 12.4627 12.4627 12.4627 12.5451 12.5451 12.5451 12.5451 12.6202 12.6202 12.6202 12.6202 12.6564 12.6564 12.6564 12.6564 13.3181 13.3184 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9970 0.9970 0.9970 0.9970 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11.0851 ev ! total energy = -1402.13277359 Ry Harris-Foulkes estimate = -1402.13277360 Ry estimated scf accuracy < 4.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -491.84978023 Ry hartree contribution = 361.93926392 Ry xc contribution = -450.65762183 Ry ewald contribution = -821.56340976 Ry smearing contrib. (-TS) = -0.00122570 Ry convergence has been achieved in 12 iterations Writing output data file Zr5Sn4.save init_run : 5.67s CPU 5.80s WALL ( 1 calls) electrons : 144.14s CPU 145.47s WALL ( 1 calls) Called by init_run: wfcinit : 4.60s CPU 4.67s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 127.84s CPU 128.96s WALL ( 13 calls) sum_band : 14.80s CPU 14.96s WALL ( 13 calls) v_of_rho : 0.09s CPU 0.10s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.08s CPU 0.09s WALL ( 13 calls) newd : 1.35s CPU 1.37s WALL ( 13 calls) mix_rho : 0.09s CPU 0.08s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.20s WALL ( 243 calls) cegterg : 124.95s CPU 126.03s WALL ( 117 calls) Called by sum_band: sum_band:bec : 1.25s CPU 1.25s WALL ( 117 calls) addusdens : 0.46s CPU 0.48s WALL ( 13 calls) Called by *egterg: h_psi : 70.78s CPU 71.66s WALL ( 643 calls) s_psi : 7.14s CPU 7.19s WALL ( 643 calls) g_psi : 0.09s CPU 0.10s WALL ( 517 calls) cdiaghg : 36.50s CPU 36.69s WALL ( 625 calls) cegterg:over : 5.86s CPU 5.85s WALL ( 517 calls) cegterg:upda : 4.18s CPU 4.20s WALL ( 517 calls) cegterg:last : 1.55s CPU 1.54s WALL ( 117 calls) cdiaghg:chol : 1.99s CPU 1.94s WALL ( 625 calls) cdiaghg:inve : 1.52s CPU 1.58s WALL ( 625 calls) cdiaghg:para : 2.99s CPU 3.06s WALL ( 1250 calls) Called by h_psi: h_psi:vloc : 57.04s CPU 57.91s WALL ( 643 calls) h_psi:vnl : 13.52s CPU 13.53s WALL ( 643 calls) add_vuspsi : 6.92s CPU 6.93s WALL ( 643 calls) General routines calbec : 8.93s CPU 8.93s WALL ( 760 calls) fft : 0.20s CPU 0.23s WALL ( 397 calls) ffts : 0.07s CPU 0.05s WALL ( 104 calls) fftw : 64.66s CPU 65.55s WALL ( 280748 calls) interpolate : 0.12s CPU 0.11s WALL ( 104 calls) Parallel routines fft_scatter : 35.49s CPU 35.92s WALL ( 281249 calls) PWSCF : 2m35.45s CPU 2m39.26s WALL This run was terminated on: 9:41:11 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=