Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6: 3:33 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized 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 54 22 6 5568 1502 216 Max 55 23 7 5579 1531 227 Sum 3901 1639 451 401265 109053 15815 bravais-lattice index = 14 lattice parameter (alat) = 9.4297 a.u. unit-cell volume = 1471.3715 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 88.00 number of Kohn-Sham states= 106 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 639.0000 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)= 9.429733 celldm(2)= 1.000000 celldm(3)= 2.026253 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 2.026253 ) 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 0.493522 ) PseudoPot. # 1 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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 Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cd 12.00 112.41100 Cd( 1.00) Sn 14.00 118.71000 Sn( 1.00) Na 9.00 22.98980 Na( 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 ) ( 1.0131263 ) 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 ) ( 1.0131263 ) 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 ) ( 1.0131263 ) 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 ) ( 1.0131263 ) 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 ) ( 1.0131263 ) 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 ) ( 1.0131263 ) 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 ) ( 1.0131263 ) 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 ) ( 1.0131263 ) 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 ) ( 1.0131263 ) 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 ) ( 1.0131263 ) 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 ) ( 1.0131263 ) 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 ) ( 1.0131263 ) 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= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1645073), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.1645073), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.1645073), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.1645073), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.1645073), wk = 0.1600000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1600000 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1600000 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 Dense grid: 401265 G-vectors FFT dimensions: ( 75, 75, 160) Smooth grid: 109053 G-vectors FFT dimensions: ( 50, 50, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.63 Mb ( 390, 106) NL pseudopotentials 0.57 Mb ( 195, 192) Each V/rho on FFT grid 0.26 Mb ( 16875) Each G-vector array 0.04 Mb ( 5576) G-vector shells 0.02 Mb ( 2765) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.52 Mb ( 390, 424) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.62 Mb ( 192, 2, 106) Arrays for rho mixing 2.06 Mb ( 16875, 8) Initial potential from superposition of free atoms starting charge 87.96491, renormalised to 88.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 7.1 secs per-process dynamical memory: 56.7 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.78E-04, avg # of iterations = 5.9 total cpu time spent up to now is 20.0 secs total energy = -915.95412917 Ry Harris-Foulkes estimate = -916.04820441 Ry estimated scf accuracy < 0.15139170 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-04, avg # of iterations = 4.2 total cpu time spent up to now is 27.3 secs total energy = -915.98190959 Ry Harris-Foulkes estimate = -916.01404245 Ry estimated scf accuracy < 0.05259462 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.98E-05, avg # of iterations = 3.1 total cpu time spent up to now is 33.6 secs total energy = -915.99695205 Ry Harris-Foulkes estimate = -915.99928699 Ry estimated scf accuracy < 0.00458876 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.21E-06, avg # of iterations = 3.5 total cpu time spent up to now is 40.3 secs total energy = -915.99798854 Ry Harris-Foulkes estimate = -915.99810692 Ry estimated scf accuracy < 0.00028566 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-07, avg # of iterations = 3.0 total cpu time spent up to now is 46.0 secs total energy = -915.99805484 Ry Harris-Foulkes estimate = -915.99806270 Ry estimated scf accuracy < 0.00002199 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-08, avg # of iterations = 3.0 total cpu time spent up to now is 52.2 secs total energy = -915.99806166 Ry Harris-Foulkes estimate = -915.99806162 Ry estimated scf accuracy < 0.00000051 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.76E-10, avg # of iterations = 3.8 total cpu time spent up to now is 59.5 secs total energy = -915.99806188 Ry Harris-Foulkes estimate = -915.99806187 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-11, avg # of iterations = 2.6 total cpu time spent up to now is 65.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13657 PWs) bands (ev): -46.6575 -46.6575 -46.6563 -46.6563 -46.6528 -46.6528 -46.6516 -46.6516 -18.7202 -18.7202 -18.7146 -18.7146 -18.6976 -18.6976 -18.6911 -18.6911 -18.5440 -18.5440 -18.5436 -18.5436 -18.5411 -18.5411 -18.5272 -18.5272 -18.5244 -18.5244 -18.5159 -18.5159 -18.5129 -18.5129 -18.5089 -18.5089 -15.3374 -15.3374 -15.3374 -15.3374 -15.3181 -15.3181 -15.3177 -15.3177 -14.3097 -14.3097 -14.3097 -14.3097 -14.2847 -14.2847 -14.2843 -14.2843 -14.2836 -14.2836 -14.2836 -14.2836 -3.1757 -3.1757 -3.1644 -3.1644 -3.1257 -3.1257 -3.1256 -3.1256 -2.5802 -2.5802 -2.5578 -2.5578 -2.4826 -2.4826 -2.4813 -2.4813 -2.3660 -2.3660 -2.3594 -2.3594 -1.7153 -1.7153 -1.4152 -1.4152 2.8765 2.8765 5.0679 5.0679 6.0230 6.0230 6.1365 6.1365 6.1551 6.1551 6.4193 6.4193 6.4562 6.4562 6.4872 6.4872 7.3998 7.3998 9.0147 9.0147 9.0214 9.0214 9.1221 9.1221 9.1284 9.1284 10.0715 10.0715 10.8105 10.8141 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 0.5946 0.5946 0.0891 0.0891 0.0099 0.0099 0.0000 0.0000 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 0.1645 ( 13676 PWs) bands (ev): -46.6573 -46.6573 -46.6567 -46.6567 -46.6524 -46.6524 -46.6519 -46.6519 -18.7191 -18.7191 -18.7163 -18.7163 -18.6958 -18.6958 -18.6926 -18.6926 -18.5433 -18.5433 -18.5419 -18.5419 -18.5413 -18.5413 -18.5345 -18.5345 -18.5173 -18.5173 -18.5152 -18.5152 -18.5136 -18.5136 -18.5112 -18.5112 -15.3374 -15.3374 -15.3373 -15.3373 -15.3179 -15.3179 -15.3179 -15.3179 -14.3097 -14.3097 -14.3097 -14.3097 -14.2846 -14.2846 -14.2845 -14.2845 -14.2837 -14.2837 -14.2836 -14.2836 -3.1727 -3.1727 -3.1671 -3.1671 -3.1257 -3.1257 -3.1256 -3.1256 -2.5740 -2.5740 -2.5629 -2.5629 -2.4823 -2.4823 -2.4816 -2.4816 -2.3643 -2.3643 -2.3610 -2.3610 -1.6497 -1.6497 -1.5007 -1.5007 3.2484 3.2484 4.2032 4.2032 6.1297 6.1297 6.1486 6.1486 6.3037 6.3037 6.3973 6.3973 6.4669 6.4669 6.4825 6.4825 8.3223 8.3223 8.9724 8.9724 8.9811 8.9811 9.0735 9.0735 9.0781 9.0781 9.7533 9.7533 10.5107 10.5107 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 0.9999 0.9999 0.8808 0.8808 0.0424 0.0424 0.0139 0.0139 0.0000 0.0000 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 ( 13619 PWs) bands (ev): -46.6571 -46.6571 -46.6559 -46.6559 -46.6532 -46.6532 -46.6520 -46.6520 -18.7187 -18.7187 -18.7132 -18.7132 -18.7002 -18.7002 -18.6938 -18.6938 -18.5448 -18.5448 -18.5421 -18.5421 -18.5405 -18.5405 -18.5288 -18.5288 -18.5235 -18.5235 -18.5160 -18.5160 -18.5127 -18.5127 -18.5087 -18.5087 -15.3377 -15.3377 -15.3377 -15.3377 -15.3178 -15.3178 -15.3174 -15.3174 -14.3101 -14.3101 -14.3101 -14.3101 -14.2843 -14.2843 -14.2841 -14.2841 -14.2837 -14.2837 -14.2836 -14.2836 -3.1767 -3.1767 -3.1713 -3.1713 -3.0911 -3.0911 -3.0896 -3.0896 -2.5693 -2.5693 -2.5581 -2.5581 -2.4347 -2.4347 -2.4337 -2.4337 -2.3698 -2.3698 -2.3619 -2.3619 -1.5039 -1.5039 -1.2149 -1.2149 3.2213 3.2213 3.8251 3.8251 4.0349 4.0349 5.2892 5.2892 5.5522 5.5522 5.8107 5.8107 7.1134 7.1134 7.4373 7.4373 7.8558 7.8558 8.4675 8.4675 9.4626 9.4626 9.6465 9.6465 9.6916 9.6916 10.1025 10.1025 10.4479 10.4480 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1645 ( 13645 PWs) bands (ev): -46.6569 -46.6569 -46.6563 -46.6563 -46.6528 -46.6528 -46.6523 -46.6523 -18.7176 -18.7176 -18.7150 -18.7150 -18.6982 -18.6982 -18.6951 -18.6951 -18.5440 -18.5440 -18.5423 -18.5423 -18.5393 -18.5393 -18.5340 -18.5340 -18.5189 -18.5189 -18.5158 -18.5158 -18.5128 -18.5128 -18.5104 -18.5104 -15.3378 -15.3378 -15.3377 -15.3377 -15.3178 -15.3178 -15.3176 -15.3176 -14.3102 -14.3102 -14.3101 -14.3101 -14.2843 -14.2843 -14.2842 -14.2842 -14.2837 -14.2837 -14.2837 -14.2837 -3.1753 -3.1753 -3.1726 -3.1726 -3.0907 -3.0907 -3.0900 -3.0900 -2.5663 -2.5663 -2.5607 -2.5607 -2.4345 -2.4345 -2.4340 -2.4340 -2.3678 -2.3678 -2.3639 -2.3639 -1.4391 -1.4391 -1.2954 -1.2954 3.5172 3.5172 3.8395 3.8395 4.0364 4.0364 4.6038 4.6038 5.6062 5.6062 5.7325 5.7325 7.3656 7.3656 7.4856 7.4856 8.2754 8.2754 8.7511 8.7511 9.3895 9.3895 9.7361 9.7361 9.8084 9.8084 10.1143 10.1143 10.2998 10.2999 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13634 PWs) bands (ev): -46.6562 -46.6562 -46.6550 -46.6550 -46.6541 -46.6541 -46.6529 -46.6529 -18.7153 -18.7153 -18.7096 -18.7096 -18.7054 -18.7054 -18.6995 -18.6995 -18.5467 -18.5467 -18.5399 -18.5399 -18.5387 -18.5387 -18.5304 -18.5304 -18.5232 -18.5232 -18.5160 -18.5160 -18.5133 -18.5133 -18.5078 -18.5078 -15.3385 -15.3385 -15.3384 -15.3384 -15.3174 -15.3174 -15.3173 -15.3173 -14.3110 -14.3110 -14.3110 -14.3110 -14.2844 -14.2844 -14.2843 -14.2843 -14.2833 -14.2833 -14.2831 -14.2831 -3.1749 -3.1749 -3.1730 -3.1730 -3.0599 -3.0599 -3.0593 -3.0593 -2.5463 -2.5463 -2.5435 -2.5435 -2.3807 -2.3807 -2.3787 -2.3787 -2.3668 -2.3668 -2.3611 -2.3611 -0.8728 -0.8728 -0.6890 -0.6890 1.9759 1.9759 2.2215 2.2215 4.1859 4.1859 4.8770 4.8770 5.1279 5.1279 5.3773 5.3773 6.8451 6.8451 7.0244 7.0244 7.0666 7.0666 8.4045 8.4045 8.4450 8.4450 9.8008 9.8008 9.8384 9.8384 10.9944 10.9944 11.4947 11.4947 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1645 ( 13626 PWs) bands (ev): -46.6560 -46.6560 -46.6555 -46.6555 -46.6536 -46.6536 -46.6531 -46.6531 -18.7143 -18.7143 -18.7118 -18.7118 -18.7032 -18.7032 -18.7005 -18.7005 -18.5456 -18.5456 -18.5427 -18.5427 -18.5360 -18.5360 -18.5324 -18.5324 -18.5213 -18.5213 -18.5178 -18.5178 -18.5115 -18.5115 -18.5089 -18.5089 -15.3384 -15.3384 -15.3384 -15.3384 -15.3174 -15.3174 -15.3173 -15.3173 -14.3110 -14.3110 -14.3110 -14.3110 -14.2844 -14.2844 -14.2843 -14.2843 -14.2832 -14.2832 -14.2831 -14.2831 -3.1744 -3.1744 -3.1735 -3.1735 -3.0597 -3.0597 -3.0594 -3.0594 -2.5456 -2.5456 -2.5442 -2.5442 -2.3798 -2.3798 -2.3788 -2.3788 -2.3659 -2.3659 -2.3630 -2.3630 -0.8285 -0.8285 -0.7366 -0.7366 2.0155 2.0155 2.1359 2.1359 4.5045 4.5045 4.9387 4.9387 5.0355 5.0355 5.1940 5.1940 6.6260 6.6260 6.9433 6.9433 7.2460 7.2460 7.6474 7.6474 9.2059 9.2059 10.1535 10.1535 10.3984 10.3984 10.7277 10.7277 11.1020 11.1020 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13622 PWs) bands (ev): -46.6564 -46.6564 -46.6552 -46.6552 -46.6539 -46.6539 -46.6527 -46.6527 -18.7161 -18.7161 -18.7106 -18.7106 -18.7041 -18.7041 -18.6981 -18.6981 -18.5469 -18.5469 -18.5405 -18.5405 -18.5381 -18.5381 -18.5294 -18.5294 -18.5238 -18.5238 -18.5161 -18.5161 -18.5137 -18.5137 -18.5075 -18.5075 -15.3384 -15.3384 -15.3381 -15.3381 -15.3176 -15.3176 -15.3172 -15.3172 -14.3112 -14.3112 -14.3104 -14.3104 -14.2844 -14.2844 -14.2842 -14.2842 -14.2834 -14.2834 -14.2831 -14.2831 -3.2139 -3.2139 -3.1100 -3.1100 -3.0752 -3.0752 -3.0651 -3.0651 -2.6268 -2.6268 -2.4603 -2.4603 -2.4150 -2.4150 -2.3820 -2.3820 -2.3719 -2.3719 -2.3632 -2.3632 -1.0568 -1.0568 -0.8203 -0.8203 2.5518 2.5518 2.7577 2.7577 3.8792 3.8792 4.3615 4.3615 4.4178 4.4178 5.5618 5.5618 7.2511 7.2511 7.9332 7.9332 8.3497 8.3497 8.6677 8.6677 8.9031 8.9031 9.3186 9.3186 9.6411 9.6411 10.3603 10.3603 10.4143 10.4144 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1645 ( 13637 PWs) bands (ev): -46.6562 -46.6562 -46.6557 -46.6557 -46.6535 -46.6535 -46.6529 -46.6529 -18.7151 -18.7151 -18.7126 -18.7126 -18.7021 -18.7021 -18.6992 -18.6992 -18.5465 -18.5465 -18.5410 -18.5410 -18.5375 -18.5375 -18.5316 -18.5316 -18.5221 -18.5221 -18.5153 -18.5153 -18.5143 -18.5143 -18.5082 -18.5082 -15.3385 -15.3385 -15.3381 -15.3381 -15.3175 -15.3175 -15.3172 -15.3172 -14.3112 -14.3112 -14.3104 -14.3104 -14.2845 -14.2845 -14.2842 -14.2842 -14.2834 -14.2834 -14.2832 -14.2832 -3.2139 -3.2139 -3.1100 -3.1100 -3.0752 -3.0752 -3.0651 -3.0651 -2.6267 -2.6266 -2.4603 -2.4603 -2.4150 -2.4150 -2.3820 -2.3820 -2.3699 -2.3699 -2.3653 -2.3653 -1.0038 -1.0038 -0.8818 -0.8818 2.5878 2.5878 2.6887 2.6887 4.1393 4.1393 4.3211 4.3211 4.4800 4.4800 5.1360 5.1360 7.5041 7.5041 7.6784 7.6784 8.7469 8.7469 8.8295 8.8295 8.9820 8.9820 9.2633 9.2633 9.4948 9.4948 9.6996 9.6996 10.0055 10.0055 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13610 PWs) bands (ev): -46.6556 -46.6556 -46.6546 -46.6546 -46.6545 -46.6545 -46.6535 -46.6535 -18.7129 -18.7129 -18.7085 -18.7085 -18.7069 -18.7069 -18.7024 -18.7024 -18.5483 -18.5483 -18.5406 -18.5406 -18.5350 -18.5350 -18.5286 -18.5286 -18.5259 -18.5259 -18.5160 -18.5160 -18.5148 -18.5148 -18.5065 -18.5065 -15.3389 -15.3389 -15.3383 -15.3383 -15.3174 -15.3174 -15.3170 -15.3170 -14.3119 -14.3119 -14.3106 -14.3106 -14.2847 -14.2847 -14.2843 -14.2843 -14.2830 -14.2830 -14.2828 -14.2828 -3.2261 -3.2261 -3.0872 -3.0872 -3.0616 -3.0616 -3.0528 -3.0528 -2.6490 -2.6490 -2.4343 -2.4343 -2.3817 -2.3817 -2.3723 -2.3723 -2.3671 -2.3671 -2.3650 -2.3650 -0.5376 -0.5376 -0.4566 -0.4566 1.6981 1.6981 2.0058 2.0058 3.7007 3.7007 3.8566 3.8566 4.9345 4.9345 5.1121 5.1121 6.4593 6.4593 8.4181 8.4181 8.5687 8.5687 8.6538 8.6538 9.2532 9.2532 9.3414 9.3414 9.3713 9.3713 10.1801 10.1801 10.7006 10.7006 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 0.0721 0.0721 0.0000 0.0000 0.0000 0.0000 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 0.1645 ( 13611 PWs) bands (ev): -46.6555 -46.6555 -46.6551 -46.6551 -46.6540 -46.6540 -46.6536 -46.6536 -18.7122 -18.7122 -18.7103 -18.7103 -18.7051 -18.7051 -18.7031 -18.7031 -18.5480 -18.5480 -18.5414 -18.5414 -18.5344 -18.5344 -18.5290 -18.5290 -18.5252 -18.5252 -18.5168 -18.5168 -18.5140 -18.5140 -18.5068 -18.5068 -15.3389 -15.3389 -15.3383 -15.3383 -15.3174 -15.3174 -15.3170 -15.3170 -14.3119 -14.3119 -14.3106 -14.3105 -14.2847 -14.2847 -14.2843 -14.2843 -14.2831 -14.2831 -14.2828 -14.2828 -3.2261 -3.2261 -3.0872 -3.0872 -3.0616 -3.0616 -3.0528 -3.0528 -2.6489 -2.6489 -2.4342 -2.4342 -2.3809 -2.3809 -2.3715 -2.3715 -2.3680 -2.3680 -2.3660 -2.3660 -0.5254 -0.5254 -0.4660 -0.4660 1.7546 1.7546 1.9127 1.9127 3.6875 3.6875 3.7775 3.7775 5.1837 5.1837 5.3122 5.3122 6.5945 6.5945 7.3092 7.3092 8.2894 8.2894 8.6592 8.6592 8.9246 8.9246 8.9540 8.9540 10.6868 10.6868 10.9057 10.9057 11.5603 11.5604 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.4245 ev ! total energy = -915.99806189 Ry Harris-Foulkes estimate = -915.99806189 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -548.12574714 Ry hartree contribution = 317.21423682 Ry xc contribution = -201.13553153 Ry ewald contribution = -483.95091827 Ry smearing contrib. (-TS) = -0.00010177 Ry convergence has been achieved in 8 iterations Writing output data file Na2CdSn.save init_run : 2.40s CPU 2.58s WALL ( 1 calls) electrons : 56.40s CPU 58.51s WALL ( 1 calls) Called by init_run: wfcinit : 1.63s CPU 1.66s WALL ( 1 calls) potinit : 0.11s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 47.27s CPU 47.65s WALL ( 9 calls) sum_band : 7.51s CPU 8.39s WALL ( 9 calls) v_of_rho : 0.16s CPU 0.16s WALL ( 9 calls) v_h : 0.01s CPU 0.02s WALL ( 9 calls) v_xc : 0.15s CPU 0.15s WALL ( 9 calls) newd : 1.39s CPU 2.28s WALL ( 9 calls) mix_rho : 0.10s CPU 0.09s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.07s WALL ( 190 calls) cegterg : 46.36s CPU 46.70s WALL ( 90 calls) Called by sum_band: sum_band:bec : 0.43s CPU 0.47s WALL ( 90 calls) addusdens : 1.05s CPU 1.82s WALL ( 9 calls) Called by *egterg: h_psi : 29.70s CPU 30.07s WALL ( 437 calls) s_psi : 1.84s CPU 1.85s WALL ( 437 calls) g_psi : 0.06s CPU 0.04s WALL ( 337 calls) cdiaghg : 11.48s CPU 11.50s WALL ( 417 calls) cegterg:over : 1.87s CPU 1.82s WALL ( 337 calls) cegterg:upda : 1.22s CPU 1.21s WALL ( 337 calls) cegterg:last : 0.45s CPU 0.48s WALL ( 90 calls) cdiaghg:chol : 0.45s CPU 0.47s WALL ( 417 calls) cdiaghg:inve : 0.32s CPU 0.32s WALL ( 417 calls) cdiaghg:para : 0.70s CPU 0.73s WALL ( 834 calls) Called by h_psi: h_psi:vloc : 27.10s CPU 27.44s WALL ( 437 calls) h_psi:vnl : 2.55s CPU 2.55s WALL ( 437 calls) add_vuspsi : 1.18s CPU 1.23s WALL ( 437 calls) General routines calbec : 1.83s CPU 1.77s WALL ( 527 calls) fft : 0.45s CPU 0.48s WALL ( 273 calls) ffts : 0.04s CPU 0.04s WALL ( 72 calls) fftw : 30.46s CPU 30.84s WALL ( 124580 calls) interpolate : 0.14s CPU 0.14s WALL ( 72 calls) Parallel routines fft_scatter : 20.14s CPU 20.32s WALL ( 124925 calls) PWSCF : 1m 4.48s CPU 1m10.10s WALL This run was terminated on: 6: 4:43 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=