Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6: 5:12 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 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 Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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 125 40 11 7884 1406 207 Max 126 41 12 7889 1437 211 Sum 9043 2893 805 567809 102323 15065 bravais-lattice index = 14 lattice parameter (alat) = 14.3325 a.u. unit-cell volume = 2081.8522 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 116.00 number of Kohn-Sham states= 140 kinetic-energy cutoff = 51.0000 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)= 14.332489 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 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. # 3 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 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 S 6.00 32.06500 S( 1.00) Cd 12.00 112.41100 Cd( 1.00) Sc 11.00 44.95590 Sc( 1.00) 12 Sym. Ops., with inversion, found (10 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 1.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 1.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 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 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 567809 G-vectors FFT dimensions: ( 120, 120, 120) Smooth grid: 102323 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.81 Mb ( 378, 140) NL pseudopotentials 1.37 Mb ( 189, 476) Each V/rho on FFT grid 0.44 Mb ( 28800) Each G-vector array 0.06 Mb ( 7888) G-vector shells 0.01 Mb ( 1903) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.23 Mb ( 378, 560) Each subspace H/S matrix 0.13 Mb ( 93, 93) Each matrix 2.03 Mb ( 476, 2, 140) Arrays for rho mixing 3.52 Mb ( 28800, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 115.98176, renormalised to 116.00000 Starting wfc are 180 randomized atomic wfcs total cpu time spent up to now is 9.1 secs per-process dynamical memory: 85.9 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.43E-04, avg # of iterations = 3.2 total cpu time spent up to now is 32.6 secs total energy = -761.04112462 Ry Harris-Foulkes estimate = -761.60186411 Ry estimated scf accuracy < 0.86450249 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.45E-04, avg # of iterations = 5.1 total cpu time spent up to now is 50.1 secs total energy = -761.12155600 Ry Harris-Foulkes estimate = -761.56594473 Ry estimated scf accuracy < 0.88256212 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.45E-04, avg # of iterations = 4.2 total cpu time spent up to now is 63.9 secs total energy = -761.33841899 Ry Harris-Foulkes estimate = -761.40357625 Ry estimated scf accuracy < 0.16169596 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-04, avg # of iterations = 4.4 total cpu time spent up to now is 77.8 secs total energy = -761.36258252 Ry Harris-Foulkes estimate = -761.36990012 Ry estimated scf accuracy < 0.01648908 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-05, avg # of iterations = 5.6 total cpu time spent up to now is 95.3 secs total energy = -761.36969626 Ry Harris-Foulkes estimate = -761.36993326 Ry estimated scf accuracy < 0.00100589 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.67E-07, avg # of iterations = 4.2 total cpu time spent up to now is 109.9 secs total energy = -761.36987368 Ry Harris-Foulkes estimate = -761.36998254 Ry estimated scf accuracy < 0.00032675 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-07, avg # of iterations = 1.2 total cpu time spent up to now is 119.7 secs total energy = -761.36985815 Ry Harris-Foulkes estimate = -761.36989601 Ry estimated scf accuracy < 0.00010206 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.80E-08, avg # of iterations = 5.1 total cpu time spent up to now is 134.4 secs total energy = -761.36988851 Ry Harris-Foulkes estimate = -761.36989021 Ry estimated scf accuracy < 0.00000498 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-09, avg # of iterations = 4.8 total cpu time spent up to now is 150.9 secs total energy = -761.36988933 Ry Harris-Foulkes estimate = -761.36989132 Ry estimated scf accuracy < 0.00000556 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-09, avg # of iterations = 1.8 total cpu time spent up to now is 161.0 secs total energy = -761.36988937 Ry Harris-Foulkes estimate = -761.36988975 Ry estimated scf accuracy < 0.00000098 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.46E-10, avg # of iterations = 5.0 total cpu time spent up to now is 177.0 secs total energy = -761.36989009 Ry Harris-Foulkes estimate = -761.36989024 Ry estimated scf accuracy < 0.00000064 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.52E-10, avg # of iterations = 1.0 total cpu time spent up to now is 186.5 secs total energy = -761.36989003 Ry Harris-Foulkes estimate = -761.36989011 Ry estimated scf accuracy < 0.00000028 Ry iteration # 13 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-10, avg # of iterations = 4.1 total cpu time spent up to now is 199.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12675 PWs) bands (ev): -42.5716 -42.5716 -42.5650 -42.5650 -42.5650 -42.5650 -42.5650 -42.5650 -21.5383 -21.5383 -21.5297 -21.5297 -21.5297 -21.5297 -21.4994 -21.4994 -21.0607 -21.0607 -21.0444 -21.0444 -21.0249 -21.0249 -21.0249 -21.0249 -20.9899 -20.9899 -20.9899 -20.9899 -20.9854 -20.9854 -20.9853 -20.9853 -6.0265 -6.0265 -5.0654 -5.0654 -5.0127 -5.0127 -5.0127 -5.0127 -5.0085 -5.0085 -4.9535 -4.9535 -4.9535 -4.9535 -4.9475 -4.9475 -1.4708 -1.4708 -1.4708 -1.4708 -1.4447 -1.4447 -1.4447 -1.4447 -0.8485 -0.8485 -0.7990 -0.7990 -0.7990 -0.7990 -0.7978 -0.7978 -0.7978 -0.7978 -0.7698 -0.7698 1.2324 1.2324 1.9324 1.9324 2.4783 2.4783 2.4951 2.4951 2.4951 2.4951 3.6045 3.6045 3.6045 3.6045 4.4700 4.4700 4.4700 4.4700 4.7682 4.7682 4.7767 4.7767 4.7767 4.7767 4.8361 4.8361 4.8673 4.8673 4.8673 4.8673 5.0312 5.0312 5.0823 5.0823 5.0823 5.0823 5.3591 5.3591 5.4071 5.4071 5.4071 5.4071 6.3990 6.3990 6.4890 6.4890 6.4890 6.4890 7.3879 7.3879 8.1359 8.1359 8.1359 8.1359 8.9799 8.9799 8.9955 8.9955 8.9955 8.9955 9.4918 9.4918 9.8739 9.8739 9.8739 9.8739 9.8771 9.8771 9.8789 9.8789 9.8958 9.8958 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3062 ( 12810 PWs) bands (ev): -42.5709 -42.5709 -42.5657 -42.5657 -42.5650 -42.5650 -42.5650 -42.5650 -21.5363 -21.5363 -21.5296 -21.5296 -21.5273 -21.5273 -21.5025 -21.5025 -21.0576 -21.0576 -21.0414 -21.0414 -21.0254 -21.0254 -21.0202 -21.0202 -20.9964 -20.9964 -20.9930 -20.9930 -20.9874 -20.9874 -20.9868 -20.9868 -5.9138 -5.9138 -5.1934 -5.1934 -5.0261 -5.0261 -5.0260 -5.0260 -5.0241 -5.0241 -4.9629 -4.9629 -4.9415 -4.9415 -4.9368 -4.9368 -1.4858 -1.4858 -1.4710 -1.4710 -1.4691 -1.4691 -1.4475 -1.4475 -0.8558 -0.8558 -0.8404 -0.8404 -0.8081 -0.8081 -0.8032 -0.8032 -0.7965 -0.7965 -0.7884 -0.7884 1.5705 1.5705 2.0844 2.0844 2.7091 2.7091 2.7207 2.7207 2.9173 2.9173 3.5884 3.5884 3.5894 3.5894 4.2069 4.2069 4.3228 4.3228 4.3251 4.3251 4.6140 4.6140 4.6346 4.6346 4.6681 4.6681 4.7449 4.7449 4.7779 4.7779 4.7795 4.7795 5.0989 5.0989 5.1306 5.1306 5.3524 5.3524 5.3947 5.3947 5.5437 5.5437 5.5641 5.5641 6.2843 6.2843 6.3406 6.3406 7.9467 7.9467 8.4228 8.4228 8.4242 8.4242 9.1005 9.1005 9.1136 9.1136 9.1219 9.1219 9.3305 9.3305 9.7138 9.7138 9.7154 9.7154 9.8666 9.8666 9.8715 9.8715 9.8798 9.8799 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.6124 ( 12776 PWs) bands (ev): -42.5700 -42.5700 -42.5666 -42.5666 -42.5650 -42.5650 -42.5650 -42.5650 -21.5348 -21.5348 -21.5294 -21.5294 -21.5225 -21.5225 -21.5072 -21.5072 -21.0554 -21.0554 -21.0323 -21.0323 -21.0275 -21.0275 -21.0120 -21.0120 -21.0070 -21.0070 -21.0010 -21.0010 -20.9878 -20.9878 -20.9871 -20.9871 -5.7194 -5.7194 -5.4167 -5.4167 -5.0364 -5.0364 -5.0348 -5.0348 -5.0179 -5.0179 -4.9831 -4.9831 -4.9324 -4.9324 -4.9272 -4.9272 -1.5229 -1.5229 -1.4738 -1.4738 -1.4661 -1.4661 -1.4512 -1.4512 -0.8956 -0.8956 -0.8470 -0.8470 -0.8149 -0.8149 -0.8078 -0.8078 -0.7967 -0.7967 -0.7931 -0.7931 2.0465 2.0465 2.2343 2.2343 3.1514 3.1514 3.1647 3.1647 3.3793 3.3793 3.3804 3.3804 3.4688 3.4688 4.0254 4.0254 4.1169 4.1169 4.1185 4.1185 4.2668 4.2668 4.3030 4.3030 4.5426 4.5426 4.5427 4.5427 4.5690 4.5690 4.5930 4.5930 4.6652 4.6652 5.1162 5.1162 5.1454 5.1454 5.5749 5.5749 5.6153 5.6153 5.6670 5.6670 6.0607 6.0607 6.1168 6.1168 8.6903 8.6903 8.6933 8.6933 8.6999 8.6999 8.7164 8.7164 9.2346 9.2346 9.3518 9.3518 9.3646 9.3646 9.4261 9.4261 9.4277 9.4277 9.8581 9.8581 9.8628 9.8628 9.8705 9.8705 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.1021 ( 12810 PWs) bands (ev): -42.5709 -42.5709 -42.5657 -42.5657 -42.5650 -42.5650 -42.5650 -42.5650 -21.5363 -21.5363 -21.5296 -21.5296 -21.5274 -21.5274 -21.5025 -21.5025 -21.0576 -21.0576 -21.0414 -21.0414 -21.0254 -21.0254 -21.0202 -21.0202 -20.9964 -20.9964 -20.9931 -20.9931 -20.9873 -20.9873 -20.9868 -20.9868 -5.9138 -5.9138 -5.1934 -5.1934 -5.0261 -5.0261 -5.0260 -5.0260 -5.0241 -5.0241 -4.9629 -4.9629 -4.9415 -4.9415 -4.9368 -4.9368 -1.4858 -1.4858 -1.4710 -1.4710 -1.4691 -1.4691 -1.4475 -1.4475 -0.8558 -0.8558 -0.8404 -0.8404 -0.8081 -0.8081 -0.8032 -0.8032 -0.7965 -0.7965 -0.7884 -0.7884 1.5705 1.5705 2.0844 2.0844 2.7091 2.7091 2.7207 2.7207 2.9173 2.9173 3.5884 3.5884 3.5894 3.5894 4.2069 4.2069 4.3228 4.3228 4.3251 4.3251 4.6140 4.6140 4.6346 4.6346 4.6681 4.6681 4.7449 4.7449 4.7779 4.7779 4.7795 4.7795 5.0989 5.0989 5.1306 5.1306 5.3524 5.3524 5.3947 5.3947 5.5437 5.5437 5.5641 5.5641 6.2843 6.2843 6.3406 6.3406 7.9467 7.9467 8.4228 8.4228 8.4242 8.4242 9.1005 9.1005 9.1136 9.1136 9.1219 9.1219 9.3305 9.3305 9.7137 9.7137 9.7153 9.7153 9.8666 9.8666 9.8715 9.8715 9.8799 9.8799 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.2041 ( 12823 PWs) bands (ev): -42.5706 -42.5706 -42.5660 -42.5660 -42.5650 -42.5650 -42.5650 -42.5650 -21.5353 -21.5353 -21.5300 -21.5300 -21.5261 -21.5261 -21.5037 -21.5037 -21.0554 -21.0554 -21.0424 -21.0424 -21.0220 -21.0220 -21.0214 -21.0214 -20.9971 -20.9971 -20.9934 -20.9934 -20.9895 -20.9895 -20.9878 -20.9878 -5.8759 -5.8759 -5.1886 -5.1886 -5.0437 -5.0437 -5.0413 -5.0413 -5.0386 -5.0386 -4.9991 -4.9991 -4.9272 -4.9272 -4.9246 -4.9246 -1.4878 -1.4878 -1.4797 -1.4797 -1.4615 -1.4615 -1.4585 -1.4585 -0.8593 -0.8593 -0.8404 -0.8404 -0.8092 -0.8092 -0.8085 -0.8085 -0.8049 -0.8049 -0.7947 -0.7947 1.6900 1.6900 2.1509 2.1509 2.8128 2.8128 2.8747 2.8747 2.8826 2.8826 3.5719 3.5719 3.7223 3.7223 4.0440 4.0440 4.3756 4.3756 4.3811 4.3811 4.3906 4.3906 4.4115 4.4115 4.7709 4.7709 4.7957 4.7957 4.8086 4.8086 4.8788 4.8788 5.0381 5.0381 5.0440 5.0440 5.1363 5.1363 5.3972 5.3972 5.4299 5.4299 5.6078 5.6078 6.1029 6.1029 6.1444 6.1444 8.0144 8.0144 8.5493 8.5493 8.6048 8.6048 8.8416 8.8416 9.3070 9.3070 9.3178 9.3178 9.5049 9.5049 9.7500 9.7500 9.7622 9.7622 9.7664 9.7664 9.8875 9.8875 9.8916 9.8916 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.7144 ( 12821 PWs) bands (ev): -42.5695 -42.5695 -42.5671 -42.5671 -42.5650 -42.5650 -42.5650 -42.5650 -21.5335 -21.5335 -21.5300 -21.5300 -21.5206 -21.5206 -21.5093 -21.5093 -21.0524 -21.0524 -21.0361 -21.0361 -21.0241 -21.0241 -21.0112 -21.0112 -21.0082 -21.0082 -20.9984 -20.9984 -20.9926 -20.9926 -20.9881 -20.9881 -5.6727 -5.6727 -5.3776 -5.3776 -5.1520 -5.1520 -5.0473 -5.0473 -5.0408 -5.0408 -4.9450 -4.9450 -4.9274 -4.9274 -4.9199 -4.9199 -1.5278 -1.5278 -1.4818 -1.4818 -1.4645 -1.4645 -1.4541 -1.4541 -0.9024 -0.9024 -0.8516 -0.8516 -0.8188 -0.8188 -0.8074 -0.8074 -0.7991 -0.7991 -0.7950 -0.7950 2.1924 2.1924 2.3719 2.3719 3.0457 3.0457 3.2922 3.2922 3.3836 3.3836 3.5488 3.5488 3.5785 3.5785 3.7569 3.7569 4.0072 4.0072 4.0778 4.0778 4.2627 4.2627 4.4670 4.4670 4.5380 4.5380 4.5604 4.5604 4.5928 4.5928 4.7273 4.7273 4.8648 4.8648 4.9974 4.9974 5.0205 5.0205 5.3790 5.3790 5.4141 5.4141 5.5748 5.5748 5.7194 5.7194 5.9226 5.9226 8.5005 8.5005 8.8156 8.8156 8.9381 8.9381 9.0793 9.0793 9.1622 9.1622 9.3895 9.3895 9.5361 9.5361 9.5422 9.5422 9.6924 9.6924 9.8156 9.8156 9.8781 9.8781 9.8902 9.8902 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.4082 ( 12790 PWs) bands (ev): -42.5700 -42.5700 -42.5666 -42.5666 -42.5650 -42.5650 -42.5650 -42.5650 -21.5343 -21.5343 -21.5297 -21.5297 -21.5230 -21.5230 -21.5070 -21.5070 -21.0543 -21.0543 -21.0360 -21.0360 -21.0262 -21.0262 -21.0136 -21.0136 -21.0057 -21.0057 -20.9949 -20.9949 -20.9922 -20.9922 -20.9875 -20.9875 -5.7523 -5.7523 -5.3056 -5.3056 -5.1573 -5.1573 -5.0343 -5.0343 -5.0241 -5.0241 -4.9407 -4.9407 -4.9313 -4.9313 -4.9227 -4.9227 -1.5218 -1.5218 -1.4759 -1.4759 -1.4612 -1.4612 -1.4553 -1.4553 -0.8967 -0.8967 -0.8342 -0.8342 -0.8322 -0.8322 -0.8016 -0.8016 -0.7981 -0.7981 -0.7922 -0.7922 2.0113 2.0113 2.2689 2.2689 2.9793 2.9793 3.2586 3.2586 3.3080 3.3080 3.4465 3.4465 3.5415 3.5415 3.6713 3.6713 4.0741 4.0741 4.1763 4.1763 4.3881 4.3881 4.5957 4.5957 4.6353 4.6353 4.6467 4.6467 4.6780 4.6780 4.7634 4.7634 4.8372 4.8372 5.0355 5.0355 5.1188 5.1188 5.3193 5.3193 5.5037 5.5037 5.5675 5.5675 5.7255 5.7255 6.1375 6.1375 8.5024 8.5024 8.6921 8.6921 8.7924 8.7924 9.0784 9.0784 9.1129 9.1129 9.2559 9.2559 9.3658 9.3658 9.6833 9.6833 9.6996 9.6996 9.8217 9.8217 9.8413 9.8413 9.8649 9.8649 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.2041 ( 12776 PWs) bands (ev): -42.5700 -42.5700 -42.5667 -42.5667 -42.5650 -42.5650 -42.5650 -42.5650 -21.5347 -21.5347 -21.5294 -21.5294 -21.5226 -21.5226 -21.5072 -21.5072 -21.0554 -21.0554 -21.0323 -21.0323 -21.0276 -21.0276 -21.0119 -21.0119 -21.0070 -21.0070 -21.0011 -21.0011 -20.9878 -20.9878 -20.9871 -20.9871 -5.7194 -5.7194 -5.4167 -5.4167 -5.0364 -5.0364 -5.0348 -5.0348 -5.0179 -5.0179 -4.9831 -4.9831 -4.9324 -4.9324 -4.9272 -4.9272 -1.5229 -1.5229 -1.4738 -1.4738 -1.4661 -1.4661 -1.4512 -1.4512 -0.8956 -0.8956 -0.8470 -0.8470 -0.8149 -0.8149 -0.8078 -0.8078 -0.7967 -0.7967 -0.7931 -0.7931 2.0465 2.0465 2.2343 2.2343 3.1514 3.1514 3.1647 3.1647 3.3793 3.3793 3.3804 3.3804 3.4688 3.4688 4.0254 4.0254 4.1169 4.1169 4.1185 4.1185 4.2668 4.2668 4.3030 4.3030 4.5426 4.5426 4.5427 4.5427 4.5690 4.5690 4.5930 4.5930 4.6652 4.6652 5.1162 5.1162 5.1454 5.1454 5.5749 5.5749 5.6153 5.6153 5.6670 5.6670 6.0607 6.0607 6.1168 6.1168 8.6903 8.6903 8.6933 8.6933 8.6998 8.6998 8.7164 8.7164 9.2347 9.2347 9.3518 9.3518 9.3647 9.3647 9.4261 9.4261 9.4277 9.4277 9.8581 9.8581 9.8628 9.8628 9.8705 9.8705 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.5103 ( 12821 PWs) bands (ev): -42.5695 -42.5695 -42.5672 -42.5672 -42.5650 -42.5650 -42.5650 -42.5650 -21.5335 -21.5335 -21.5300 -21.5300 -21.5206 -21.5206 -21.5093 -21.5093 -21.0524 -21.0524 -21.0361 -21.0361 -21.0241 -21.0241 -21.0112 -21.0112 -21.0082 -21.0082 -20.9985 -20.9985 -20.9926 -20.9926 -20.9881 -20.9881 -5.6727 -5.6727 -5.3776 -5.3776 -5.1520 -5.1520 -5.0473 -5.0473 -5.0408 -5.0408 -4.9450 -4.9450 -4.9274 -4.9274 -4.9199 -4.9199 -1.5278 -1.5278 -1.4818 -1.4818 -1.4645 -1.4645 -1.4541 -1.4541 -0.9024 -0.9024 -0.8516 -0.8516 -0.8188 -0.8188 -0.8074 -0.8074 -0.7991 -0.7991 -0.7950 -0.7950 2.1924 2.1924 2.3719 2.3719 3.0457 3.0457 3.2922 3.2922 3.3836 3.3836 3.5488 3.5488 3.5785 3.5785 3.7569 3.7569 4.0072 4.0072 4.0778 4.0778 4.2627 4.2627 4.4670 4.4670 4.5380 4.5380 4.5604 4.5604 4.5928 4.5928 4.7273 4.7273 4.8648 4.8648 4.9974 4.9974 5.0205 5.0205 5.3790 5.3790 5.4141 5.4141 5.5748 5.5748 5.7194 5.7194 5.9226 5.9226 8.5005 8.5005 8.8156 8.8156 8.9381 8.9381 9.0793 9.0793 9.1622 9.1622 9.3895 9.3895 9.5361 9.5361 9.5423 9.5423 9.6924 9.6924 9.8156 9.8156 9.8781 9.8781 9.8902 9.8902 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774-0.4082 ( 12848 PWs) bands (ev): -42.5683 -42.5683 -42.5683 -42.5683 -42.5650 -42.5650 -42.5650 -42.5650 -21.5315 -21.5315 -21.5315 -21.5315 -21.5150 -21.5150 -21.5149 -21.5149 -21.0449 -21.0449 -21.0448 -21.0448 -21.0136 -21.0136 -21.0135 -21.0135 -21.0070 -21.0070 -21.0069 -21.0069 -20.9907 -20.9907 -20.9906 -20.9906 -5.5199 -5.5199 -5.5199 -5.5199 -5.0595 -5.0595 -5.0595 -5.0595 -5.0574 -5.0574 -5.0574 -5.0574 -4.9119 -4.9119 -4.9119 -4.9119 -1.5117 -1.5117 -1.5117 -1.5117 -1.4598 -1.4598 -1.4598 -1.4598 -0.8830 -0.8830 -0.8830 -0.8830 -0.8194 -0.8194 -0.8194 -0.8194 -0.7944 -0.7944 -0.7944 -0.7944 2.4132 2.4132 2.4132 2.4132 3.2011 3.2011 3.2012 3.2012 3.4649 3.4649 3.4649 3.4649 4.0472 4.0472 4.0472 4.0472 4.1251 4.1251 4.1251 4.1251 4.1663 4.1663 4.1663 4.1663 4.3045 4.3045 4.3046 4.3046 4.4347 4.4347 4.4347 4.4347 4.9299 4.9299 4.9299 4.9299 5.1155 5.1155 5.1155 5.1155 5.5663 5.5663 5.5663 5.5663 5.7024 5.7024 5.7024 5.7024 8.4480 8.4480 8.4480 8.4480 9.3354 9.3354 9.3354 9.3354 9.5141 9.5141 9.5141 9.5141 9.5305 9.5305 9.5305 9.5305 9.7680 9.7680 9.7681 9.7681 9.9302 9.9304 9.9305 9.9308 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7217 0.1021 ( 12821 PWs) bands (ev): -42.5695 -42.5695 -42.5672 -42.5672 -42.5650 -42.5650 -42.5650 -42.5650 -21.5335 -21.5335 -21.5300 -21.5300 -21.5206 -21.5206 -21.5093 -21.5093 -21.0524 -21.0524 -21.0361 -21.0361 -21.0241 -21.0241 -21.0112 -21.0112 -21.0082 -21.0082 -20.9985 -20.9985 -20.9926 -20.9926 -20.9880 -20.9880 -5.6727 -5.6727 -5.3776 -5.3776 -5.1520 -5.1520 -5.0473 -5.0473 -5.0408 -5.0408 -4.9450 -4.9450 -4.9274 -4.9274 -4.9199 -4.9199 -1.5278 -1.5278 -1.4818 -1.4818 -1.4645 -1.4645 -1.4541 -1.4541 -0.9024 -0.9024 -0.8516 -0.8516 -0.8188 -0.8188 -0.8074 -0.8074 -0.7991 -0.7991 -0.7950 -0.7950 2.1924 2.1924 2.3719 2.3719 3.0457 3.0457 3.2922 3.2922 3.3836 3.3836 3.5488 3.5488 3.5785 3.5785 3.7569 3.7569 4.0072 4.0072 4.0778 4.0778 4.2627 4.2627 4.4670 4.4670 4.5379 4.5379 4.5604 4.5604 4.5928 4.5928 4.7273 4.7273 4.8648 4.8648 4.9974 4.9974 5.0205 5.0205 5.3790 5.3790 5.4141 5.4141 5.5748 5.5748 5.7194 5.7194 5.9226 5.9226 8.5005 8.5005 8.8156 8.8156 8.9381 8.9381 9.0793 9.0793 9.1622 9.1622 9.3895 9.3895 9.5361 9.5361 9.5423 9.5423 9.6924 9.6924 9.8156 9.8156 9.8781 9.8781 9.8902 9.8902 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7217 0.4082 ( 12790 PWs) bands (ev): -42.5700 -42.5700 -42.5667 -42.5667 -42.5650 -42.5650 -42.5650 -42.5650 -21.5343 -21.5343 -21.5297 -21.5297 -21.5230 -21.5230 -21.5070 -21.5070 -21.0543 -21.0543 -21.0360 -21.0360 -21.0262 -21.0262 -21.0136 -21.0136 -21.0057 -21.0057 -20.9949 -20.9949 -20.9922 -20.9922 -20.9875 -20.9875 -5.7523 -5.7523 -5.3056 -5.3056 -5.1573 -5.1573 -5.0343 -5.0343 -5.0241 -5.0241 -4.9407 -4.9407 -4.9313 -4.9313 -4.9227 -4.9227 -1.5218 -1.5218 -1.4759 -1.4759 -1.4612 -1.4612 -1.4553 -1.4553 -0.8967 -0.8967 -0.8342 -0.8342 -0.8322 -0.8322 -0.8016 -0.8016 -0.7981 -0.7981 -0.7922 -0.7922 2.0113 2.0113 2.2689 2.2689 2.9793 2.9793 3.2586 3.2586 3.3080 3.3080 3.4465 3.4465 3.5415 3.5415 3.6713 3.6713 4.0741 4.0741 4.1763 4.1763 4.3881 4.3881 4.5957 4.5957 4.6353 4.6353 4.6467 4.6467 4.6780 4.6780 4.7634 4.7634 4.8372 4.8372 5.0355 5.0355 5.1188 5.1188 5.3193 5.3193 5.5037 5.5037 5.5675 5.5675 5.7255 5.7255 6.1375 6.1375 8.5024 8.5024 8.6921 8.6921 8.7924 8.7924 9.0784 9.0784 9.1129 9.1129 9.2559 9.2559 9.3658 9.3658 9.6833 9.6833 9.6996 9.6996 9.8217 9.8217 9.8413 9.8413 9.8649 9.8649 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7217-0.2041 ( 12760 PWs) bands (ev): -42.5683 -42.5683 -42.5683 -42.5683 -42.5650 -42.5650 -42.5650 -42.5650 -21.5325 -21.5325 -21.5303 -21.5303 -21.5156 -21.5156 -21.5142 -21.5142 -21.0508 -21.0508 -21.0337 -21.0337 -21.0252 -21.0252 -21.0115 -21.0115 -21.0056 -21.0056 -20.9988 -20.9988 -20.9977 -20.9977 -20.9883 -20.9883 -5.5027 -5.5027 -5.5007 -5.5007 -5.1676 -5.1676 -5.1661 -5.1661 -4.9540 -4.9540 -4.9527 -4.9527 -4.9273 -4.9273 -4.9263 -4.9263 -1.5391 -1.5391 -1.4838 -1.4838 -1.4633 -1.4633 -1.4551 -1.4551 -0.9152 -0.9152 -0.8551 -0.8551 -0.8159 -0.8159 -0.8048 -0.8048 -0.8023 -0.8023 -0.7965 -0.7965 2.4869 2.4869 2.4943 2.4943 3.0416 3.0416 3.0489 3.0489 3.6253 3.6253 3.6298 3.6298 3.8591 3.8591 3.8678 3.8678 3.9620 3.9620 3.9697 3.9697 4.0142 4.0142 4.0331 4.0331 4.5718 4.5718 4.5761 4.5761 4.6899 4.6899 4.7204 4.7204 4.8732 4.8732 4.8779 4.8779 5.2183 5.2183 5.2291 5.2291 5.4073 5.4073 5.4126 5.4126 5.6133 5.6133 5.6270 5.6270 8.8891 8.8891 8.8977 8.8977 8.9237 8.9237 8.9427 8.9427 9.4375 9.4375 9.4447 9.4447 9.4882 9.4882 9.4951 9.4951 9.8454 9.8454 9.8488 9.8488 9.9042 9.9042 9.9113 9.9113 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.0838 ev ! total energy = -761.36989010 Ry Harris-Foulkes estimate = -761.36989010 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -267.60414951 Ry hartree contribution = 183.20612246 Ry xc contribution = -156.94280530 Ry ewald contribution = -520.02905775 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file Sc2CdS4.save init_run : 4.99s CPU 5.31s WALL ( 1 calls) electrons : 184.17s CPU 190.72s WALL ( 1 calls) Called by init_run: wfcinit : 3.86s CPU 3.93s WALL ( 1 calls) potinit : 0.11s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 151.85s CPU 153.09s WALL ( 14 calls) sum_band : 26.70s CPU 29.26s WALL ( 14 calls) v_of_rho : 0.46s CPU 0.47s WALL ( 14 calls) v_h : 0.08s CPU 0.07s WALL ( 14 calls) v_xc : 0.38s CPU 0.40s WALL ( 14 calls) newd : 4.90s CPU 7.78s WALL ( 14 calls) mix_rho : 0.25s CPU 0.25s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.29s WALL ( 377 calls) cegterg : 145.62s CPU 146.72s WALL ( 182 calls) Called by sum_band: sum_band:bec : 3.05s CPU 3.06s WALL ( 182 calls) addusdens : 4.05s CPU 6.40s WALL ( 14 calls) Called by *egterg: h_psi : 89.07s CPU 90.14s WALL ( 880 calls) s_psi : 9.38s CPU 9.41s WALL ( 880 calls) g_psi : 0.09s CPU 0.10s WALL ( 685 calls) cdiaghg : 36.33s CPU 36.47s WALL ( 854 calls) cegterg:over : 5.83s CPU 5.83s WALL ( 685 calls) cegterg:upda : 3.84s CPU 3.78s WALL ( 685 calls) cegterg:last : 1.40s CPU 1.40s WALL ( 182 calls) cdiaghg:chol : 1.59s CPU 1.60s WALL ( 854 calls) cdiaghg:inve : 1.24s CPU 1.25s WALL ( 854 calls) cdiaghg:para : 2.66s CPU 2.72s WALL ( 1708 calls) Called by h_psi: h_psi:vloc : 71.56s CPU 72.60s WALL ( 880 calls) h_psi:vnl : 17.38s CPU 17.38s WALL ( 880 calls) add_vuspsi : 8.99s CPU 9.06s WALL ( 880 calls) General routines calbec : 11.46s CPU 11.36s WALL ( 1062 calls) fft : 1.76s CPU 1.74s WALL ( 428 calls) ffts : 0.07s CPU 0.08s WALL ( 112 calls) fftw : 79.93s CPU 80.92s WALL ( 328904 calls) interpolate : 0.34s CPU 0.34s WALL ( 112 calls) Parallel routines fft_scatter : 55.12s CPU 55.40s WALL ( 329444 calls) PWSCF : 3m17.21s CPU 3m27.90s WALL This run was terminated on: 6: 8:40 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=