Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:15:40 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 file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D 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 143 42 12 6649 1068 160 Max 144 43 13 6652 1089 164 Sum 5161 1531 433 239385 38839 5829 bravais-lattice index = 14 lattice parameter (alat) = 10.7601 a.u. unit-cell volume = 863.0788 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 106.00 number of Kohn-Sham states= 128 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.760100 celldm(2)= 1.000000 celldm(3)= 0.799965 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 0.799965 ) 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 1.250055 ) PseudoPot. # 1 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 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 Sn 14.00 118.71000 Sn( 1.00) V 13.00 50.94150 V( 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 ) ( -0.3999824 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3999824 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3999824 ) 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 ) ( -0.3999824 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3999824 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3999824 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3999824 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3999824 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3999824 ) 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 ) ( 0.3999824 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3999824 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3999824 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2500110), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.5000220), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2500110), wk = 0.0960000 k( 6) = ( 0.0000000 0.2309401 0.5000220), wk = 0.0960000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2500110), wk = 0.0960000 k( 9) = ( 0.0000000 0.4618802 0.5000220), wk = 0.0960000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2500110), wk = 0.0960000 k( 12) = ( 0.2000000 0.3464102 0.5000220), wk = 0.0960000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2500110), wk = 0.0960000 k( 15) = ( 0.2000000 0.5773503 0.5000220), wk = 0.0960000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0960000 k( 12) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0960000 k( 13) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0960000 Dense grid: 239385 G-vectors FFT dimensions: ( 90, 90, 72) Smooth grid: 38839 G-vectors FFT dimensions: ( 48, 48, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.54 Mb ( 274, 128) NL pseudopotentials 0.57 Mb ( 137, 272) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.05 Mb ( 6651) G-vector shells 0.02 Mb ( 2889) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.14 Mb ( 274, 512) Each subspace H/S matrix 0.25 Mb ( 128, 128) Each matrix 1.06 Mb ( 272, 2, 128) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 105.99236, renormalised to 106.00000 Starting wfc are 156 randomized atomic wfcs total cpu time spent up to now is 5.1 secs per-process dynamical memory: 48.0 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.28E-04, avg # of iterations = 4.2 total cpu time spent up to now is 17.6 secs total energy = -1198.86841395 Ry Harris-Foulkes estimate = -1199.12546831 Ry estimated scf accuracy < 0.37744878 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-04, avg # of iterations = 3.9 total cpu time spent up to now is 26.3 secs total energy = -1198.93427191 Ry Harris-Foulkes estimate = -1199.08434558 Ry estimated scf accuracy < 0.28518056 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-04, avg # of iterations = 3.1 total cpu time spent up to now is 32.8 secs total energy = -1199.00300708 Ry Harris-Foulkes estimate = -1199.01071438 Ry estimated scf accuracy < 0.01684258 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-05, avg # of iterations = 5.2 total cpu time spent up to now is 41.0 secs total energy = -1199.00709888 Ry Harris-Foulkes estimate = -1199.00810421 Ry estimated scf accuracy < 0.00203957 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-06, avg # of iterations = 6.0 total cpu time spent up to now is 52.1 secs total energy = -1199.00763721 Ry Harris-Foulkes estimate = -1199.00805024 Ry estimated scf accuracy < 0.00091286 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.61E-07, avg # of iterations = 3.5 total cpu time spent up to now is 59.0 secs total energy = -1199.00783835 Ry Harris-Foulkes estimate = -1199.00784915 Ry estimated scf accuracy < 0.00002716 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-08, avg # of iterations = 4.6 total cpu time spent up to now is 67.5 secs total energy = -1199.00784685 Ry Harris-Foulkes estimate = -1199.00784698 Ry estimated scf accuracy < 0.00000036 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-10, avg # of iterations = 5.5 total cpu time spent up to now is 77.0 secs total energy = -1199.00784710 Ry Harris-Foulkes estimate = -1199.00784710 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-11, avg # of iterations = 4.0 total cpu time spent up to now is 83.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4861 PWs) bands (ev): -48.5647 -48.5647 -48.5045 -48.5045 -48.5045 -48.5045 -48.4977 -48.4977 -48.4720 -48.4720 -48.4720 -48.4720 -22.9752 -22.9752 -22.9699 -22.9699 -22.9414 -22.9414 -22.9330 -22.9330 -22.9305 -22.9305 -22.7739 -22.7739 -22.2471 -22.2471 -22.1738 -22.1738 -22.1654 -22.1654 -22.1556 -22.1556 -22.1356 -22.1356 -22.1123 -22.1123 -22.0599 -22.0599 -22.0344 -22.0344 -21.9526 -21.9526 -21.9298 -21.9298 -21.9097 -21.9097 -21.8805 -21.8805 -6.0515 -6.0515 -6.0441 -6.0441 -6.0378 -6.0378 -6.0313 -6.0313 -5.0274 -5.0274 -5.0222 -5.0222 -5.0176 -5.0176 -5.0162 -5.0162 -5.0120 -5.0120 -4.9911 -4.9911 5.5216 5.5216 8.0407 8.0407 11.9625 11.9625 12.2022 12.2022 12.2409 12.2409 12.5335 12.5335 12.6246 12.6246 12.9097 12.9097 13.2386 13.2386 13.8168 13.8168 13.8172 13.8172 13.9865 13.9865 14.1635 14.1635 14.1661 14.1661 14.5526 14.5526 14.7317 14.7317 15.3702 15.3702 15.5053 15.5053 15.5219 15.5219 15.5404 15.5404 15.5529 15.5529 16.5781 16.5781 16.5823 16.5823 16.7295 16.7295 16.7724 16.7724 16.9324 16.9324 17.0647 17.0647 17.0959 17.0959 17.1895 17.1895 17.2043 17.2043 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 0.9576 0.9576 0.8694 0.8694 0.6309 0.6309 0.4071 0.4071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 ( 4825 PWs) bands (ev): -48.5583 -48.5583 -48.5041 -48.5041 -48.5014 -48.5014 -48.5014 -48.5014 -48.4751 -48.4751 -48.4751 -48.4751 -22.9758 -22.9758 -22.9675 -22.9675 -22.9411 -22.9411 -22.9350 -22.9350 -22.9260 -22.9260 -22.7907 -22.7907 -22.2414 -22.2414 -22.1865 -22.1865 -22.1765 -22.1765 -22.1490 -22.1490 -22.1223 -22.1223 -22.0905 -22.0905 -22.0625 -22.0625 -22.0183 -22.0183 -21.9549 -21.9549 -21.9328 -21.9328 -21.9084 -21.9084 -21.9022 -21.9022 -6.0503 -6.0503 -6.0432 -6.0432 -6.0390 -6.0390 -6.0327 -6.0327 -5.0282 -5.0282 -5.0244 -5.0244 -5.0206 -5.0206 -5.0097 -5.0097 -5.0088 -5.0088 -4.9952 -4.9952 5.7925 5.7925 7.8995 7.8995 11.8692 11.8692 12.2054 12.2054 12.2312 12.2312 12.3295 12.3295 12.8412 12.8412 12.9143 12.9143 13.1967 13.1967 13.8833 13.8833 13.9374 13.9374 13.9416 13.9416 13.9456 13.9456 14.3856 14.3856 14.6207 14.6207 15.0321 15.0321 15.3483 15.3483 15.3697 15.3697 15.5720 15.5720 15.5911 15.5911 15.5933 15.5933 16.5616 16.5616 16.5768 16.5768 16.5846 16.5846 16.5884 16.5884 16.6265 16.6265 17.0284 17.0284 17.0410 17.0410 17.1018 17.1018 17.1241 17.1241 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 0.1436 0.1436 0.0396 0.0396 0.0340 0.0340 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5000 ( 4831 PWs) bands (ev): -48.5416 -48.5416 -48.5209 -48.5209 -48.4932 -48.4932 -48.4932 -48.4932 -48.4832 -48.4832 -48.4832 -48.4832 -22.9722 -22.9722 -22.9593 -22.9593 -22.9585 -22.9585 -22.9466 -22.9466 -22.8854 -22.8854 -22.8338 -22.8338 -22.2253 -22.2253 -22.2083 -22.2083 -22.1762 -22.1762 -22.1607 -22.1607 -22.0949 -22.0949 -22.0730 -22.0730 -22.0358 -22.0358 -21.9843 -21.9843 -21.9764 -21.9764 -21.9488 -21.9488 -21.9283 -21.9283 -21.9151 -21.9151 -6.0469 -6.0469 -6.0425 -6.0425 -6.0405 -6.0405 -6.0364 -6.0364 -5.0291 -5.0291 -5.0284 -5.0284 -5.0147 -5.0147 -5.0056 -5.0056 -5.0049 -5.0049 -5.0045 -5.0045 6.5151 6.5151 7.3694 7.3694 11.3602 11.3602 11.5022 11.5022 12.5817 12.5817 12.7111 12.7111 13.2048 13.2048 13.2527 13.2527 13.6580 13.6580 13.7947 13.7947 13.8516 13.8516 14.1673 14.1673 14.1922 14.1922 14.4973 14.4973 14.6875 14.6875 14.9857 14.9857 15.0856 15.0856 15.0871 15.0871 15.2005 15.2005 15.2591 15.2591 16.1305 16.1305 16.4079 16.4079 16.4259 16.4259 16.4289 16.4289 16.4397 16.4397 16.5510 16.5510 16.9394 16.9394 17.0442 17.0442 17.0517 17.0517 17.0860 17.0860 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 4839 PWs) bands (ev): -48.5599 -48.5599 -48.5098 -48.5098 -48.5046 -48.5046 -48.4961 -48.4961 -48.4731 -48.4731 -48.4719 -48.4719 -22.9752 -22.9752 -22.9701 -22.9701 -22.9386 -22.9386 -22.9277 -22.9277 -22.9133 -22.9133 -22.7843 -22.7843 -22.2388 -22.2388 -22.1699 -22.1699 -22.1579 -22.1579 -22.1483 -22.1483 -22.1302 -22.1302 -22.1231 -22.1231 -22.0563 -22.0563 -22.0390 -22.0390 -21.9600 -21.9600 -21.9474 -21.9474 -21.9208 -21.9208 -21.8842 -21.8842 -6.0485 -6.0485 -6.0425 -6.0425 -6.0364 -6.0364 -6.0314 -6.0314 -5.0238 -5.0238 -5.0212 -5.0212 -5.0163 -5.0163 -5.0143 -5.0143 -5.0091 -5.0091 -4.9921 -4.9921 5.7528 5.7528 7.9208 7.9208 11.2875 11.2875 11.5002 11.5002 12.2596 12.2596 12.5699 12.5699 13.0938 13.0938 13.2555 13.2555 13.4469 13.4469 13.6393 13.6393 13.8691 13.8691 13.9547 13.9547 14.1965 14.1965 14.3995 14.3995 14.6298 14.6298 14.7371 14.7371 15.3819 15.3819 15.4949 15.4949 15.5023 15.5023 15.6019 15.6019 15.6363 15.6363 16.3059 16.3059 16.6240 16.6240 16.6795 16.6795 16.7820 16.7820 16.9292 16.9292 17.0452 17.0452 17.0813 17.0813 17.2364 17.2364 17.2850 17.2850 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 0.9798 0.9798 0.9658 0.9658 0.0183 0.0183 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.2500 ( 4843 PWs) bands (ev): -48.5537 -48.5537 -48.5073 -48.5073 -48.5014 -48.5014 -48.5011 -48.5011 -48.4769 -48.4769 -48.4750 -48.4750 -22.9737 -22.9737 -22.9651 -22.9651 -22.9366 -22.9366 -22.9279 -22.9279 -22.9175 -22.9175 -22.8003 -22.8003 -22.2340 -22.2340 -22.1815 -22.1815 -22.1684 -22.1684 -22.1430 -22.1430 -22.1181 -22.1181 -22.1008 -22.1008 -22.0623 -22.0623 -22.0204 -22.0204 -21.9628 -21.9628 -21.9492 -21.9492 -21.9202 -21.9202 -21.9039 -21.9039 -6.0478 -6.0478 -6.0414 -6.0414 -6.0378 -6.0378 -6.0324 -6.0324 -5.0245 -5.0245 -5.0224 -5.0224 -5.0186 -5.0186 -5.0089 -5.0089 -5.0071 -5.0071 -4.9957 -4.9957 6.0147 6.0147 7.8586 7.8586 11.2329 11.2329 11.7234 11.7234 11.9994 11.9994 12.4056 12.4056 13.1448 13.1448 13.2917 13.2917 13.3730 13.3730 13.4881 13.4881 13.7915 13.7915 14.0816 14.0816 14.2834 14.2834 14.5487 14.5487 14.6628 14.6628 14.9917 14.9917 15.3297 15.3297 15.3543 15.3543 15.5336 15.5336 15.5403 15.5403 15.6513 15.6513 16.3787 16.3787 16.5244 16.5244 16.6136 16.6136 16.6642 16.6642 16.7645 16.7645 16.9648 16.9648 17.0253 17.0253 17.1267 17.1267 17.1470 17.1470 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 0.7383 0.7383 0.6340 0.6340 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.5000 ( 4834 PWs) bands (ev): -48.5375 -48.5375 -48.5180 -48.5180 -48.4971 -48.4971 -48.4933 -48.4933 -48.4863 -48.4863 -48.4832 -48.4832 -22.9677 -22.9677 -22.9555 -22.9555 -22.9503 -22.9503 -22.9365 -22.9365 -22.8892 -22.8892 -22.8412 -22.8412 -22.2180 -22.2180 -22.2010 -22.2010 -22.1716 -22.1716 -22.1562 -22.1562 -22.0927 -22.0927 -22.0759 -22.0759 -22.0405 -22.0405 -21.9894 -21.9894 -21.9794 -21.9794 -21.9658 -21.9658 -21.9320 -21.9320 -21.9245 -21.9245 -6.0453 -6.0453 -6.0414 -6.0414 -6.0385 -6.0385 -6.0351 -6.0351 -5.0256 -5.0256 -5.0252 -5.0252 -5.0137 -5.0137 -5.0059 -5.0059 -5.0048 -5.0048 -5.0027 -5.0027 6.7053 6.7053 7.4769 7.4769 11.0244 11.0244 11.3276 11.3276 12.3127 12.3127 12.5245 12.5245 12.9873 12.9873 13.0985 13.0985 13.5913 13.5913 13.7524 13.7524 13.9677 13.9677 14.3303 14.3303 14.4993 14.4993 14.5558 14.5558 14.6168 14.6168 14.9554 14.9554 15.0073 15.0073 15.1563 15.1563 15.2304 15.2304 15.3400 15.3400 16.0933 16.0933 16.3601 16.3601 16.3652 16.3652 16.5608 16.5608 16.6174 16.6174 16.7810 16.7810 16.8408 16.8408 16.8475 16.8475 17.0459 17.0459 17.1419 17.1419 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 4852 PWs) bands (ev): -48.5486 -48.5486 -48.5225 -48.5225 -48.5047 -48.5047 -48.4917 -48.4917 -48.4761 -48.4761 -48.4717 -48.4717 -22.9742 -22.9742 -22.9693 -22.9693 -22.9353 -22.9353 -22.9207 -22.9207 -22.8739 -22.8739 -22.8118 -22.8118 -22.2187 -22.2187 -22.1807 -22.1807 -22.1451 -22.1451 -22.1371 -22.1371 -22.1203 -22.1203 -22.1138 -22.1138 -22.0588 -22.0588 -22.0405 -22.0405 -21.9980 -21.9980 -21.9699 -21.9699 -21.9360 -21.9360 -21.8882 -21.8882 -6.0444 -6.0444 -6.0380 -6.0380 -6.0348 -6.0348 -6.0324 -6.0324 -5.0194 -5.0194 -5.0173 -5.0173 -5.0142 -5.0142 -5.0122 -5.0122 -5.0036 -5.0036 -4.9942 -4.9942 6.3430 6.3430 7.4390 7.4390 10.7028 10.7028 11.0363 11.0363 12.3396 12.3396 12.5218 12.5218 12.9295 12.9295 13.1872 13.1872 13.4289 13.4289 14.0173 14.0173 14.1841 14.1841 14.2500 14.2500 14.3283 14.3283 14.4681 14.4681 14.4811 14.4811 15.2045 15.2045 15.3983 15.3983 15.4223 15.4223 15.4289 15.4289 15.7167 15.7167 15.9273 15.9273 16.1283 16.1283 16.3135 16.3135 16.5524 16.5524 16.7121 16.7121 16.7692 16.7692 16.7817 16.7817 16.9580 16.9580 17.0669 17.0669 17.1777 17.1777 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 0.9999 0.9999 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2500 ( 4847 PWs) bands (ev): -48.5426 -48.5426 -48.5195 -48.5195 -48.5016 -48.5016 -48.4953 -48.4953 -48.4816 -48.4816 -48.4749 -48.4749 -22.9715 -22.9715 -22.9580 -22.9580 -22.9346 -22.9346 -22.9243 -22.9243 -22.8824 -22.8824 -22.8259 -22.8259 -22.2202 -22.2202 -22.1772 -22.1772 -22.1497 -22.1497 -22.1295 -22.1295 -22.1215 -22.1215 -22.0964 -22.0964 -22.0674 -22.0674 -22.0270 -22.0270 -21.9984 -21.9984 -21.9656 -21.9656 -21.9371 -21.9371 -21.9062 -21.9062 -6.0444 -6.0444 -6.0375 -6.0375 -6.0357 -6.0357 -6.0323 -6.0323 -5.0209 -5.0209 -5.0172 -5.0172 -5.0134 -5.0134 -5.0092 -5.0092 -5.0043 -5.0043 -4.9964 -4.9964 6.5726 6.5726 7.5464 7.5464 10.6495 10.6495 11.2891 11.2891 11.7314 11.7314 12.3877 12.3877 13.0800 13.0800 13.2067 13.2067 13.3947 13.3947 13.6882 13.6882 14.2247 14.2247 14.2637 14.2637 14.4477 14.4477 14.5934 14.5934 14.5976 14.5976 15.1117 15.1117 15.3612 15.3612 15.4782 15.4782 15.5425 15.5425 15.6145 15.6145 15.8460 15.8460 16.0619 16.0619 16.2951 16.2951 16.3841 16.3841 16.5296 16.5296 16.6186 16.6186 16.8629 16.8629 17.0499 17.0499 17.1143 17.1143 17.1850 17.1850 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 0.9940 0.9940 0.5959 0.5959 0.0073 0.0073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.5000 ( 4840 PWs) bands (ev): -48.5275 -48.5275 -48.5147 -48.5147 -48.5025 -48.5025 -48.4943 -48.4943 -48.4933 -48.4933 -48.4831 -48.4831 -22.9629 -22.9629 -22.9488 -22.9488 -22.9317 -22.9317 -22.9167 -22.9167 -22.8940 -22.8940 -22.8612 -22.8612 -22.2093 -22.2093 -22.1919 -22.1919 -22.1522 -22.1522 -22.1385 -22.1385 -22.0933 -22.0933 -22.0858 -22.0858 -22.0468 -22.0468 -22.0077 -22.0077 -21.9986 -21.9986 -21.9800 -21.9800 -21.9424 -21.9424 -21.9325 -21.9325 -6.0431 -6.0431 -6.0402 -6.0402 -6.0344 -6.0344 -6.0330 -6.0330 -5.0210 -5.0210 -5.0190 -5.0190 -5.0104 -5.0104 -5.0067 -5.0067 -5.0046 -5.0046 -5.0006 -5.0006 7.1450 7.1450 7.6014 7.6014 10.4313 10.4313 10.8305 10.8305 11.9859 11.9859 12.5641 12.5641 12.8095 12.8095 13.0540 13.0540 13.3495 13.3495 13.4377 13.4377 14.4127 14.4127 14.4290 14.4290 14.5136 14.5136 14.6847 14.6847 14.7909 14.7909 14.9456 14.9456 15.0190 15.0190 15.2281 15.2281 15.4689 15.4689 15.5738 15.5738 16.0066 16.0066 16.1928 16.1928 16.2988 16.2988 16.4714 16.4714 16.4930 16.4930 16.5017 16.5017 16.6311 16.6311 16.7393 16.7393 17.1555 17.1555 17.2034 17.2034 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 0.9970 0.9970 0.1280 0.1280 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 4846 PWs) bands (ev): -48.5516 -48.5516 -48.5161 -48.5161 -48.5100 -48.5100 -48.4902 -48.4902 -48.4741 -48.4741 -48.4733 -48.4733 -22.9732 -22.9732 -22.9689 -22.9689 -22.9446 -22.9446 -22.9082 -22.9082 -22.8911 -22.8911 -22.8037 -22.8037 -22.2244 -22.2244 -22.1678 -22.1678 -22.1606 -22.1606 -22.1386 -22.1386 -22.1241 -22.1241 -22.1118 -22.1118 -22.0539 -22.0539 -22.0478 -22.0478 -21.9836 -21.9836 -21.9655 -21.9655 -21.9347 -21.9347 -21.8884 -21.8884 -6.0446 -6.0446 -6.0398 -6.0398 -6.0349 -6.0349 -6.0320 -6.0320 -5.0200 -5.0200 -5.0182 -5.0182 -5.0141 -5.0141 -5.0131 -5.0131 -5.0047 -5.0047 -4.9939 -4.9939 6.1752 6.1752 7.6203 7.6203 10.5080 10.5080 11.3747 11.3747 12.4014 12.4014 12.5889 12.5889 12.9372 12.9372 13.0968 13.0968 13.4260 13.4260 13.9439 13.9439 14.1156 14.1156 14.2886 14.2886 14.3193 14.3193 14.3399 14.3399 14.5067 14.5067 15.1084 15.1084 15.3714 15.3714 15.4228 15.4228 15.5100 15.5100 15.6804 15.6804 15.8118 15.8118 16.1136 16.1136 16.3144 16.3144 16.7446 16.7446 16.7846 16.7846 16.8345 16.8346 16.8425 16.8425 17.0424 17.0424 17.0919 17.0919 17.1262 17.1262 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 0.9999 0.9999 0.9413 0.9413 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2500 ( 4840 PWs) bands (ev): -48.5456 -48.5456 -48.5127 -48.5127 -48.5085 -48.5085 -48.4933 -48.4933 -48.4789 -48.4789 -48.4764 -48.4764 -22.9690 -22.9690 -22.9622 -22.9622 -22.9409 -22.9409 -22.9133 -22.9133 -22.8978 -22.8978 -22.8183 -22.8183 -22.2230 -22.2230 -22.1778 -22.1778 -22.1541 -22.1541 -22.1365 -22.1365 -22.1149 -22.1149 -22.0992 -22.0992 -22.0681 -22.0681 -22.0255 -22.0255 -21.9877 -21.9877 -21.9611 -21.9611 -21.9356 -21.9356 -21.9068 -21.9068 -6.0447 -6.0447 -6.0386 -6.0386 -6.0363 -6.0363 -6.0322 -6.0322 -5.0209 -5.0209 -5.0185 -5.0185 -5.0148 -5.0148 -5.0092 -5.0092 -5.0043 -5.0043 -4.9967 -4.9967 6.4164 6.4164 7.6785 7.6785 10.7775 10.7775 11.0852 11.0852 12.0014 12.0014 12.5358 12.5358 12.9906 12.9906 13.1784 13.1784 13.4286 13.4286 13.6006 13.6006 14.1078 14.1078 14.3309 14.3309 14.3982 14.3982 14.5795 14.5795 14.6134 14.6134 15.1142 15.1142 15.3641 15.3641 15.4104 15.4104 15.5081 15.5081 15.5641 15.5641 15.7628 15.7628 16.0906 16.0906 16.2603 16.2603 16.6004 16.6004 16.6459 16.6459 16.7197 16.7197 16.9004 16.9004 17.0584 17.0584 17.0786 17.0786 17.1852 17.1852 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 0.9486 0.9486 0.2303 0.2303 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.5000 ( 4846 PWs) bands (ev): -48.5303 -48.5303 -48.5135 -48.5135 -48.5037 -48.5037 -48.4948 -48.4948 -48.4891 -48.4891 -48.4840 -48.4840 -22.9616 -22.9616 -22.9514 -22.9514 -22.9361 -22.9361 -22.9211 -22.9211 -22.8948 -22.8948 -22.8551 -22.8551 -22.2117 -22.2117 -22.1924 -22.1924 -22.1584 -22.1584 -22.1426 -22.1426 -22.0922 -22.0922 -22.0826 -22.0826 -22.0479 -22.0479 -22.0020 -22.0020 -21.9867 -21.9867 -21.9815 -21.9815 -21.9456 -21.9456 -21.9293 -21.9293 -6.0435 -6.0435 -6.0398 -6.0398 -6.0361 -6.0361 -6.0331 -6.0331 -5.0220 -5.0220 -5.0191 -5.0191 -5.0118 -5.0118 -5.0071 -5.0071 -5.0042 -5.0042 -5.0010 -5.0010 7.0305 7.0305 7.5964 7.5964 10.6557 10.6557 10.9595 10.9595 11.7085 11.7085 12.5802 12.5802 12.8151 12.8151 13.1096 13.1096 13.5569 13.5569 13.5994 13.5994 14.2342 14.2342 14.4620 14.4620 14.5042 14.5042 14.6645 14.6645 14.6714 14.6714 14.8251 14.8251 15.1197 15.1197 15.2624 15.2624 15.4194 15.4194 15.5034 15.5034 15.8775 15.8775 16.2423 16.2423 16.3020 16.3020 16.5130 16.5130 16.6528 16.6528 16.6717 16.6717 16.6839 16.6839 16.8391 16.8391 17.0665 17.0665 17.1587 17.1587 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 0.9999 0.9999 0.9630 0.9630 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 4850 PWs) bands (ev): -48.5433 -48.5433 -48.5236 -48.5236 -48.5130 -48.5130 -48.4845 -48.4845 -48.4770 -48.4770 -48.4740 -48.4740 -22.9719 -22.9719 -22.9660 -22.9660 -22.9494 -22.9494 -22.8977 -22.8977 -22.8670 -22.8670 -22.8258 -22.8258 -22.2090 -22.2090 -22.1793 -22.1793 -22.1601 -22.1601 -22.1384 -22.1384 -22.1139 -22.1139 -22.0897 -22.0897 -22.0590 -22.0590 -22.0394 -22.0394 -22.0222 -22.0222 -21.9722 -21.9722 -21.9423 -21.9423 -21.8911 -21.8911 -6.0420 -6.0420 -6.0373 -6.0373 -6.0348 -6.0348 -6.0325 -6.0325 -5.0184 -5.0184 -5.0151 -5.0151 -5.0143 -5.0143 -5.0102 -5.0102 -5.0019 -5.0019 -4.9960 -4.9960 6.6954 6.6954 7.1668 7.1668 10.0715 10.0715 11.5676 11.5676 12.2467 12.2467 12.6369 12.6369 12.7665 12.7665 12.9482 12.9482 13.5173 13.5173 13.9905 13.9905 14.2020 14.2020 14.3454 14.3454 14.3827 14.3827 14.6093 14.6093 14.6971 14.6971 15.2822 15.2822 15.2988 15.2988 15.3258 15.3258 15.5691 15.5691 15.7359 15.7359 15.8365 15.8365 16.0647 16.0647 16.1088 16.1088 16.4816 16.4816 16.7672 16.7672 16.8829 16.8829 16.9122 16.9122 16.9208 16.9208 17.0518 17.0518 17.0689 17.0689 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 0.1727 0.1727 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2500 ( 4866 PWs) bands (ev): -48.5371 -48.5371 -48.5208 -48.5208 -48.5106 -48.5106 -48.4868 -48.4868 -48.4826 -48.4826 -48.4776 -48.4776 -22.9656 -22.9656 -22.9570 -22.9570 -22.9480 -22.9480 -22.9045 -22.9045 -22.8753 -22.8753 -22.8389 -22.8389 -22.2153 -22.2153 -22.1750 -22.1750 -22.1487 -22.1487 -22.1341 -22.1341 -22.1119 -22.1119 -22.0832 -22.0832 -22.0710 -22.0710 -22.0346 -22.0346 -22.0137 -22.0137 -21.9647 -21.9647 -21.9446 -21.9446 -21.9092 -21.9092 -6.0426 -6.0426 -6.0369 -6.0369 -6.0351 -6.0351 -6.0324 -6.0324 -5.0196 -5.0196 -5.0146 -5.0146 -5.0118 -5.0118 -5.0097 -5.0097 -5.0036 -5.0036 -4.9973 -4.9973 6.8977 6.8977 7.3226 7.3226 10.3520 10.3520 11.2548 11.2548 11.6250 11.6250 12.6686 12.6686 12.8059 12.8059 13.0798 13.0798 13.4797 13.4797 13.7928 13.7928 14.2531 14.2531 14.3735 14.3735 14.4742 14.4742 14.6880 14.6880 14.7415 14.7415 15.1373 15.1373 15.3260 15.3260 15.3715 15.3715 15.6349 15.6349 15.6621 15.6621 15.8992 15.8992 15.9093 15.9093 15.9768 15.9768 16.3528 16.3528 16.5693 16.5693 16.7524 16.7524 16.9646 16.9646 17.0413 17.0413 17.0503 17.0503 17.1538 17.1538 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 0.0016 0.0016 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.5000 ( 4836 PWs) bands (ev): -48.5214 -48.5214 -48.5146 -48.5146 -48.5068 -48.5068 -48.4981 -48.4981 -48.4897 -48.4897 -48.4848 -48.4848 -22.9576 -22.9576 -22.9477 -22.9477 -22.9248 -22.9248 -22.9146 -22.9146 -22.8911 -22.8911 -22.8718 -22.8718 -22.2102 -22.2102 -22.1888 -22.1888 -22.1369 -22.1369 -22.1287 -22.1287 -22.0985 -22.0985 -22.0927 -22.0927 -22.0520 -22.0520 -22.0139 -22.0139 -21.9974 -21.9974 -21.9830 -21.9830 -21.9556 -21.9556 -21.9313 -21.9313 -6.0426 -6.0426 -6.0385 -6.0385 -6.0349 -6.0349 -6.0316 -6.0316 -5.0198 -5.0198 -5.0145 -5.0145 -5.0096 -5.0096 -5.0081 -5.0081 -5.0059 -5.0059 -4.9996 -4.9996 7.3650 7.3650 7.5740 7.5740 10.4743 10.4743 10.7056 10.7056 11.3446 11.3446 12.3091 12.3091 13.0623 13.0623 13.2967 13.2967 13.3865 13.3865 13.4875 13.4875 14.4168 14.4168 14.4507 14.4507 14.5512 14.5512 14.5611 14.5611 14.7331 14.7331 14.9456 14.9456 15.2367 15.2367 15.2948 15.2948 15.5762 15.5762 15.6234 15.6234 15.8249 15.8249 16.1768 16.1768 16.2155 16.2155 16.2420 16.2420 16.4257 16.4257 16.5549 16.5549 16.7116 16.7116 16.8647 16.8647 17.1358 17.1358 17.1673 17.1673 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 0.1098 0.1098 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 15.5477 ev ! total energy = -1199.00784710 Ry Harris-Foulkes estimate = -1199.00784710 Ry estimated scf accuracy < 3.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -374.36002690 Ry hartree contribution = 246.09154037 Ry xc contribution = -218.28370801 Ry ewald contribution = -852.45479242 Ry smearing contrib. (-TS) = -0.00086013 Ry convergence has been achieved in 9 iterations Writing output data file V3Sn.save init_run : 2.72s CPU 2.93s WALL ( 1 calls) electrons : 75.78s CPU 81.30s WALL ( 1 calls) Called by init_run: wfcinit : 1.87s CPU 1.91s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 64.67s CPU 65.40s WALL ( 10 calls) sum_band : 9.07s CPU 10.15s WALL ( 10 calls) v_of_rho : 0.12s CPU 0.11s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.10s CPU 0.10s WALL ( 10 calls) newd : 1.99s CPU 3.28s WALL ( 10 calls) mix_rho : 0.06s CPU 0.06s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.11s WALL ( 315 calls) cegterg : 62.27s CPU 62.93s WALL ( 150 calls) Called by sum_band: sum_band:bec : 1.43s CPU 1.43s WALL ( 150 calls) addusdens : 1.44s CPU 2.46s WALL ( 10 calls) Called by *egterg: h_psi : 31.22s CPU 31.57s WALL ( 801 calls) s_psi : 4.71s CPU 4.68s WALL ( 801 calls) g_psi : 0.06s CPU 0.06s WALL ( 636 calls) cdiaghg : 21.85s CPU 22.10s WALL ( 771 calls) cegterg:over : 2.19s CPU 2.27s WALL ( 636 calls) cegterg:upda : 1.82s CPU 1.87s WALL ( 636 calls) cegterg:last : 0.64s CPU 0.63s WALL ( 150 calls) cdiaghg:chol : 1.35s CPU 1.38s WALL ( 771 calls) cdiaghg:inve : 0.99s CPU 1.04s WALL ( 771 calls) cdiaghg:para : 1.80s CPU 1.88s WALL ( 1542 calls) Called by h_psi: h_psi:vloc : 24.38s CPU 24.72s WALL ( 801 calls) h_psi:vnl : 6.76s CPU 6.76s WALL ( 801 calls) add_vuspsi : 3.76s CPU 3.75s WALL ( 801 calls) General routines calbec : 4.07s CPU 4.07s WALL ( 951 calls) fft : 0.24s CPU 0.24s WALL ( 304 calls) ffts : 0.02s CPU 0.02s WALL ( 80 calls) fftw : 25.72s CPU 26.06s WALL ( 253016 calls) interpolate : 0.08s CPU 0.08s WALL ( 80 calls) Parallel routines fft_scatter : 8.93s CPU 9.07s WALL ( 253400 calls) PWSCF : 1m22.24s CPU 1m30.92s WALL This run was terminated on: 21:17:11 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=