Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6: 3:32 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 In.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 127 32 9 8037 1021 154 Max 128 33 10 8041 1056 159 Sum 9151 2347 661 578843 75121 11191 bravais-lattice index = 14 lattice parameter (alat) = 14.4274 a.u. unit-cell volume = 2123.4685 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 124.00 number of Kohn-Sham states= 148 kinetic-energy cutoff = 41.0000 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)= 14.427362 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 In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf 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 1241 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) In 13.00 114.81800 In( 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 =( 0.0000000 ) ( -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 =( -0.2500000 ) ( 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 =( 0.0000000 ) ( 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 =( -0.2500000 ) ( 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: 578843 G-vectors FFT dimensions: ( 120, 120, 120) Smooth grid: 75121 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.63 Mb ( 278, 148) NL pseudopotentials 1.01 Mb ( 139, 476) Each V/rho on FFT grid 0.44 Mb ( 28800) Each G-vector array 0.06 Mb ( 8038) G-vector shells 0.02 Mb ( 2001) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.51 Mb ( 278, 592) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 2.15 Mb ( 476, 2, 148) Arrays for rho mixing 3.52 Mb ( 28800, 8) Initial potential from superposition of free atoms starting charge 123.98029, renormalised to 124.00000 Starting wfc are 172 randomized atomic wfcs total cpu time spent up to now is 10.4 secs per-process dynamical memory: 82.5 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.78E-04, avg # of iterations = 2.4 total cpu time spent up to now is 29.5 secs total energy = -929.20390274 Ry Harris-Foulkes estimate = -929.65459111 Ry estimated scf accuracy < 0.69347225 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-04, avg # of iterations = 4.6 total cpu time spent up to now is 42.5 secs total energy = -929.37518215 Ry Harris-Foulkes estimate = -929.53679375 Ry estimated scf accuracy < 0.28231687 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-04, avg # of iterations = 2.1 total cpu time spent up to now is 52.7 secs total energy = -929.44074234 Ry Harris-Foulkes estimate = -929.45185783 Ry estimated scf accuracy < 0.02071077 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-05, avg # of iterations = 6.5 total cpu time spent up to now is 65.7 secs total energy = -929.44694266 Ry Harris-Foulkes estimate = -929.44871210 Ry estimated scf accuracy < 0.00433724 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-06, avg # of iterations = 3.8 total cpu time spent up to now is 77.1 secs total energy = -929.44793214 Ry Harris-Foulkes estimate = -929.44814005 Ry estimated scf accuracy < 0.00040259 Ry iteration # 6 ecut= 41.00 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 87.4 secs total energy = -929.44802253 Ry Harris-Foulkes estimate = -929.44802680 Ry estimated scf accuracy < 0.00001239 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.99E-09, avg # of iterations = 3.0 total cpu time spent up to now is 98.8 secs total energy = -929.44802630 Ry Harris-Foulkes estimate = -929.44802655 Ry estimated scf accuracy < 0.00000159 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-09, avg # of iterations = 2.2 total cpu time spent up to now is 109.0 secs total energy = -929.44802666 Ry Harris-Foulkes estimate = -929.44802664 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.16E-11, avg # of iterations = 3.2 total cpu time spent up to now is 121.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9409 PWs) bands (ev): -7.6122 -7.6122 -7.6122 -7.6122 -7.6006 -7.6006 -7.3672 -7.3672 -7.3483 -7.3483 -7.3483 -7.3483 -7.2985 -7.2985 -7.2984 -7.2984 -6.7247 -6.7247 -6.6961 -6.6961 -6.6960 -6.6960 -6.6662 -6.6662 -6.5301 -6.5301 -6.5300 -6.5300 -6.4586 -6.4586 -6.4586 -6.4586 -6.4414 -6.4414 -6.4041 -6.4041 -6.3802 -6.3802 -6.3802 -6.3802 -6.1979 -6.1979 -5.2522 -5.2522 -4.9843 -4.9843 -4.9843 -4.9843 -4.9799 -4.9799 -3.9711 -3.9711 -3.9711 -3.9711 -3.9702 -3.9702 -1.0491 -1.0491 -1.0491 -1.0491 -1.0047 -1.0047 -1.0047 -1.0047 -0.3944 -0.3944 -0.3944 -0.3944 -0.3910 -0.3910 -0.3632 -0.3632 -0.3431 -0.3431 -0.3431 -0.3431 1.1281 1.1281 1.1677 1.1677 1.1686 1.1686 1.1686 1.1686 1.6808 1.6808 2.8146 2.8146 2.8146 2.8146 4.3675 4.3675 4.3675 4.3675 4.4066 4.4066 4.7995 4.7995 4.8958 4.8958 4.8958 4.8958 6.1748 6.1748 6.2287 6.2287 6.2400 6.2400 6.2400 6.2400 6.3650 6.3650 6.3650 6.3650 6.4350 6.4350 6.4350 6.4350 6.5444 6.5444 6.5819 6.5819 6.5819 6.5819 8.0887 8.0887 8.7768 8.7768 8.8135 8.8135 8.8135 8.8135 9.1498 9.1498 10.4264 10.4264 10.9590 10.9590 11.0653 11.0653 11.0653 11.0653 12.4340 12.4340 12.7459 12.7459 12.7462 12.7463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 9429 PWs) bands (ev): -7.6060 -7.6060 -7.5741 -7.5741 -7.5641 -7.5641 -7.3823 -7.3823 -7.3571 -7.3571 -7.3542 -7.3542 -7.3202 -7.3202 -7.2984 -7.2984 -6.7224 -6.7224 -6.6996 -6.6996 -6.6881 -6.6881 -6.6490 -6.6490 -6.5734 -6.5734 -6.5393 -6.5393 -6.4909 -6.4909 -6.4701 -6.4701 -6.4375 -6.4375 -6.4054 -6.4054 -6.3899 -6.3899 -6.3882 -6.3882 -6.1282 -6.1282 -5.3897 -5.3897 -5.0461 -5.0461 -4.8199 -4.8199 -4.8168 -4.8168 -4.1108 -4.1108 -4.1091 -4.1091 -3.9352 -3.9352 -1.1008 -1.1008 -1.0505 -1.0505 -1.0399 -1.0399 -1.0105 -1.0105 -0.4809 -0.4809 -0.4156 -0.4156 -0.4063 -0.4063 -0.3866 -0.3866 -0.3513 -0.3513 -0.3466 -0.3466 1.2854 1.2854 1.3064 1.3064 1.3134 1.3134 1.7437 1.7437 2.0279 2.0279 3.0077 3.0077 3.0088 3.0088 3.9703 3.9703 4.2761 4.2761 4.3137 4.3137 4.6954 4.6954 4.7690 4.7690 4.9494 4.9494 5.0445 5.0445 5.5646 5.5646 5.9089 5.9089 5.9487 5.9487 6.0057 6.0057 6.0445 6.0445 6.3160 6.3160 6.3709 6.3709 6.4140 6.4140 6.5628 6.5628 6.6032 6.6032 9.0562 9.0562 9.2672 9.2672 9.2920 9.2920 9.3067 9.3067 9.8118 9.8118 10.5999 10.5999 11.4273 11.4273 11.6521 11.6521 11.6892 11.6892 12.2686 12.2686 12.5044 12.5044 12.6492 12.6492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 9390 PWs) bands (ev): -7.6034 -7.6034 -7.5156 -7.5156 -7.4886 -7.4886 -7.4425 -7.4425 -7.3961 -7.3961 -7.3514 -7.3514 -7.3329 -7.3329 -7.2982 -7.2982 -6.7256 -6.7256 -6.7027 -6.7027 -6.6570 -6.6570 -6.6444 -6.6444 -6.6254 -6.6254 -6.5697 -6.5697 -6.5031 -6.5031 -6.4757 -6.4757 -6.4261 -6.4261 -6.4158 -6.4158 -6.3963 -6.3963 -6.3921 -6.3921 -5.9823 -5.9823 -5.6294 -5.6294 -5.0671 -5.0671 -4.5108 -4.5108 -4.5101 -4.5101 -4.3994 -4.3994 -4.3942 -4.3942 -3.9123 -3.9123 -1.1392 -1.1392 -1.0790 -1.0790 -1.0490 -1.0490 -1.0191 -1.0191 -0.5309 -0.5309 -0.4554 -0.4554 -0.4135 -0.4135 -0.3934 -0.3934 -0.3628 -0.3628 -0.3436 -0.3436 1.4755 1.4755 1.4892 1.4892 1.4923 1.4923 2.2139 2.2139 3.1354 3.1354 3.1362 3.1362 3.1856 3.1856 3.2124 3.2124 3.8956 3.8956 4.3048 4.3048 4.3687 4.3687 4.6097 4.6097 4.6788 4.6788 4.8403 4.8403 5.0475 5.0475 5.4483 5.4483 5.5212 5.5212 5.7108 5.7108 5.7460 5.7460 6.2437 6.2437 6.3014 6.3014 6.3634 6.3634 6.5948 6.5948 6.6336 6.6336 9.7674 9.7674 9.8841 9.8841 9.9079 9.9079 9.9665 9.9665 10.0436 10.0436 10.5068 10.5068 11.4957 11.4957 11.5333 11.5333 12.1135 12.1135 12.8961 12.8961 12.8979 12.8979 13.0947 13.0948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 9429 PWs) bands (ev): -7.6059 -7.6059 -7.5741 -7.5741 -7.5641 -7.5641 -7.3823 -7.3823 -7.3572 -7.3572 -7.3541 -7.3541 -7.3202 -7.3202 -7.2983 -7.2983 -6.7223 -6.7223 -6.6996 -6.6996 -6.6881 -6.6881 -6.6491 -6.6491 -6.5734 -6.5734 -6.5393 -6.5393 -6.4909 -6.4909 -6.4700 -6.4700 -6.4375 -6.4375 -6.4054 -6.4054 -6.3900 -6.3900 -6.3882 -6.3882 -6.1282 -6.1282 -5.3897 -5.3897 -5.0461 -5.0461 -4.8199 -4.8199 -4.8168 -4.8168 -4.1108 -4.1108 -4.1091 -4.1091 -3.9352 -3.9352 -1.1008 -1.1008 -1.0505 -1.0505 -1.0399 -1.0399 -1.0105 -1.0105 -0.4809 -0.4809 -0.4156 -0.4156 -0.4063 -0.4063 -0.3866 -0.3866 -0.3513 -0.3513 -0.3466 -0.3466 1.2854 1.2854 1.3065 1.3065 1.3134 1.3134 1.7437 1.7437 2.0279 2.0279 3.0077 3.0077 3.0088 3.0088 3.9703 3.9703 4.2761 4.2761 4.3137 4.3137 4.6954 4.6954 4.7690 4.7690 4.9494 4.9494 5.0445 5.0445 5.5646 5.5646 5.9089 5.9089 5.9487 5.9487 6.0057 6.0057 6.0445 6.0445 6.3160 6.3160 6.3709 6.3709 6.4140 6.4140 6.5628 6.5628 6.6032 6.6032 9.0562 9.0562 9.2672 9.2672 9.2920 9.2920 9.3067 9.3067 9.8118 9.8118 10.5999 10.5999 11.4273 11.4273 11.6521 11.6521 11.6892 11.6892 12.2686 12.2686 12.5044 12.5044 12.6492 12.6492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 9453 PWs) bands (ev): -7.5763 -7.5763 -7.5727 -7.5727 -7.5681 -7.5681 -7.3810 -7.3810 -7.3692 -7.3692 -7.3570 -7.3570 -7.3127 -7.3127 -7.3102 -7.3102 -6.7166 -6.7166 -6.6948 -6.6948 -6.6936 -6.6936 -6.6528 -6.6528 -6.5712 -6.5712 -6.5529 -6.5529 -6.4918 -6.4918 -6.4893 -6.4893 -6.4354 -6.4354 -6.4060 -6.4060 -6.3936 -6.3936 -6.3912 -6.3912 -6.0969 -6.0969 -5.4019 -5.4019 -4.9066 -4.9066 -4.9059 -4.9059 -4.8563 -4.8563 -4.1659 -4.1659 -4.0164 -4.0164 -4.0158 -4.0158 -1.0945 -1.0945 -1.0902 -1.0902 -1.0399 -1.0399 -1.0080 -1.0080 -0.4684 -0.4684 -0.4644 -0.4644 -0.4151 -0.4151 -0.3906 -0.3906 -0.3483 -0.3483 -0.3424 -0.3424 1.4129 1.4129 1.4218 1.4218 1.5535 1.5535 1.5759 1.5759 2.1289 2.1289 3.0327 3.0327 3.2378 3.2378 3.9295 3.9295 4.2222 4.2222 4.2472 4.2472 4.4358 4.4358 4.8869 4.8869 4.9759 4.9759 5.0102 5.0102 5.2175 5.2175 5.7342 5.7342 5.7536 5.7536 5.7906 5.7906 6.1322 6.1322 6.1958 6.1958 6.3371 6.3371 6.3429 6.3429 6.5011 6.5011 6.5601 6.5601 9.2690 9.2690 9.4779 9.4779 9.5459 9.5459 9.5626 9.5626 10.1300 10.1300 10.7739 10.7739 11.6466 11.6466 11.7399 11.7399 11.8337 11.8337 12.3609 12.3609 12.6193 12.6193 12.6424 12.6424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 9421 PWs) bands (ev): -7.5707 -7.5707 -7.5169 -7.5169 -7.4971 -7.4971 -7.4355 -7.4355 -7.4019 -7.4019 -7.3594 -7.3594 -7.3334 -7.3334 -7.3053 -7.3053 -6.7170 -6.7170 -6.6992 -6.6992 -6.6739 -6.6739 -6.6480 -6.6480 -6.6221 -6.6221 -6.5704 -6.5704 -6.5145 -6.5145 -6.4943 -6.4943 -6.4276 -6.4276 -6.4117 -6.4117 -6.4012 -6.4012 -6.3963 -6.3963 -5.9302 -5.9302 -5.6100 -5.6100 -5.0261 -5.0261 -4.7205 -4.7205 -4.5673 -4.5673 -4.3630 -4.3630 -4.1798 -4.1798 -4.0122 -4.0122 -1.1553 -1.1553 -1.0855 -1.0855 -1.0484 -1.0484 -1.0224 -1.0224 -0.5429 -0.5429 -0.4647 -0.4647 -0.4110 -0.4110 -0.3920 -0.3920 -0.3633 -0.3633 -0.3471 -0.3471 1.3668 1.3668 1.5641 1.5641 1.9503 1.9503 2.3727 2.3727 2.7389 2.7389 3.3016 3.3016 3.5023 3.5023 3.5923 3.5923 3.6640 3.6640 4.0420 4.0420 4.0996 4.0996 4.3795 4.3795 4.5946 4.5946 5.0071 5.0071 5.1579 5.1579 5.3052 5.3052 5.4779 5.4779 5.6711 5.6711 5.7136 5.7136 5.9272 5.9272 6.1535 6.1535 6.1760 6.1760 6.3668 6.3668 6.6274 6.6274 9.9566 9.9566 10.0637 10.0637 10.1676 10.1676 10.2740 10.2740 10.6758 10.6758 10.9491 10.9491 11.8150 11.8150 12.2659 12.2659 12.3131 12.3131 12.5568 12.5568 12.7018 12.7018 12.9909 12.9909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 9389 PWs) bands (ev): -7.5817 -7.5817 -7.5467 -7.5467 -7.5025 -7.5025 -7.4243 -7.4243 -7.3850 -7.3850 -7.3477 -7.3477 -7.3389 -7.3389 -7.3019 -7.3019 -6.7207 -6.7207 -6.7002 -6.7002 -6.6780 -6.6780 -6.6353 -6.6353 -6.6225 -6.6225 -6.5551 -6.5551 -6.5107 -6.5107 -6.4880 -6.4880 -6.4318 -6.4318 -6.4087 -6.4087 -6.3987 -6.3987 -6.3946 -6.3946 -6.0024 -6.0024 -5.5315 -5.5315 -5.0761 -5.0761 -4.7604 -4.7604 -4.5100 -4.5100 -4.3971 -4.3971 -4.1059 -4.1059 -4.0135 -4.0135 -1.1466 -1.1466 -1.0718 -1.0718 -1.0458 -1.0458 -1.0200 -1.0200 -0.5368 -0.5368 -0.4438 -0.4438 -0.4235 -0.4235 -0.3701 -0.3701 -0.3674 -0.3674 -0.3480 -0.3480 1.2664 1.2664 1.4364 1.4364 1.9610 1.9610 2.1747 2.1747 2.4853 2.4853 3.2553 3.2553 3.2873 3.2873 3.5818 3.5818 3.9932 3.9932 4.1202 4.1202 4.3617 4.3617 4.4546 4.4546 4.5492 4.5492 5.0516 5.0516 5.2887 5.2887 5.4150 5.4150 5.7099 5.7099 5.8605 5.8605 5.8892 5.8892 6.0566 6.0566 6.0838 6.0838 6.1140 6.1140 6.3196 6.3196 6.6650 6.6650 9.6944 9.6944 9.8756 9.8756 9.9332 9.9332 10.0411 10.0411 10.4549 10.4549 10.7967 10.7967 11.7655 11.7655 12.1759 12.1759 12.3081 12.3081 12.3165 12.3165 12.5701 12.5701 12.6643 12.6643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 9390 PWs) bands (ev): -7.6034 -7.6034 -7.5156 -7.5156 -7.4886 -7.4886 -7.4426 -7.4426 -7.3962 -7.3962 -7.3514 -7.3514 -7.3329 -7.3329 -7.2981 -7.2981 -6.7256 -6.7256 -6.7027 -6.7027 -6.6569 -6.6569 -6.6445 -6.6445 -6.6255 -6.6255 -6.5697 -6.5697 -6.5030 -6.5030 -6.4756 -6.4756 -6.4261 -6.4261 -6.4159 -6.4159 -6.3962 -6.3962 -6.3921 -6.3921 -5.9823 -5.9823 -5.6294 -5.6294 -5.0671 -5.0671 -4.5108 -4.5108 -4.5101 -4.5101 -4.3994 -4.3994 -4.3942 -4.3942 -3.9123 -3.9123 -1.1392 -1.1392 -1.0790 -1.0790 -1.0490 -1.0490 -1.0192 -1.0192 -0.5309 -0.5309 -0.4554 -0.4554 -0.4135 -0.4135 -0.3934 -0.3934 -0.3628 -0.3628 -0.3436 -0.3436 1.4755 1.4755 1.4893 1.4893 1.4923 1.4923 2.2139 2.2139 3.1354 3.1354 3.1362 3.1362 3.1856 3.1856 3.2124 3.2124 3.8956 3.8956 4.3048 4.3048 4.3687 4.3687 4.6097 4.6097 4.6788 4.6788 4.8403 4.8403 5.0475 5.0475 5.4483 5.4483 5.5212 5.5212 5.7108 5.7108 5.7460 5.7460 6.2436 6.2436 6.3014 6.3014 6.3634 6.3634 6.5948 6.5948 6.6336 6.6336 9.7674 9.7674 9.8841 9.8841 9.9079 9.9079 9.9665 9.9665 10.0436 10.0436 10.5068 10.5068 11.4957 11.4957 11.5333 11.5333 12.1135 12.1135 12.8961 12.8961 12.8979 12.8979 13.0947 13.0948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 9421 PWs) bands (ev): -7.5707 -7.5707 -7.5169 -7.5169 -7.4971 -7.4971 -7.4356 -7.4356 -7.4019 -7.4019 -7.3594 -7.3594 -7.3334 -7.3334 -7.3052 -7.3052 -6.7170 -6.7170 -6.6992 -6.6992 -6.6739 -6.6739 -6.6480 -6.6480 -6.6221 -6.6221 -6.5703 -6.5703 -6.5145 -6.5145 -6.4943 -6.4943 -6.4275 -6.4275 -6.4118 -6.4118 -6.4011 -6.4011 -6.3962 -6.3962 -5.9302 -5.9302 -5.6100 -5.6100 -5.0261 -5.0261 -4.7205 -4.7205 -4.5673 -4.5673 -4.3630 -4.3630 -4.1798 -4.1798 -4.0122 -4.0122 -1.1553 -1.1553 -1.0855 -1.0855 -1.0484 -1.0484 -1.0224 -1.0224 -0.5429 -0.5429 -0.4647 -0.4647 -0.4110 -0.4110 -0.3920 -0.3920 -0.3633 -0.3633 -0.3471 -0.3471 1.3668 1.3668 1.5641 1.5641 1.9503 1.9503 2.3727 2.3727 2.7389 2.7389 3.3016 3.3016 3.5023 3.5023 3.5923 3.5923 3.6640 3.6640 4.0420 4.0420 4.0996 4.0996 4.3795 4.3795 4.5945 4.5945 5.0071 5.0071 5.1579 5.1579 5.3053 5.3053 5.4779 5.4779 5.6711 5.6711 5.7136 5.7136 5.9272 5.9272 6.1535 6.1535 6.1760 6.1760 6.3668 6.3668 6.6274 6.6274 9.9566 9.9566 10.0637 10.0637 10.1676 10.1676 10.2741 10.2741 10.6758 10.6758 10.9491 10.9491 11.8150 11.8150 12.2659 12.2659 12.3131 12.3131 12.5568 12.5568 12.7018 12.7018 12.9910 12.9910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 9384 PWs) bands (ev): -7.5245 -7.5245 -7.5244 -7.5244 -7.4728 -7.4728 -7.4728 -7.4728 -7.3900 -7.3900 -7.3900 -7.3900 -7.3190 -7.3190 -7.3190 -7.3190 -6.6961 -6.6961 -6.6960 -6.6960 -6.6784 -6.6784 -6.6784 -6.6784 -6.5987 -6.5987 -6.5987 -6.5987 -6.5142 -6.5142 -6.5141 -6.5141 -6.4170 -6.4170 -6.4169 -6.4169 -6.4013 -6.4013 -6.4012 -6.4012 -5.7659 -5.7659 -5.7659 -5.7659 -4.8258 -4.8258 -4.8258 -4.8258 -4.5498 -4.5498 -4.5498 -4.5498 -4.0677 -4.0677 -4.0677 -4.0677 -1.1355 -1.1355 -1.1355 -1.1355 -1.0362 -1.0362 -1.0362 -1.0362 -0.5149 -0.5149 -0.5149 -0.5149 -0.4157 -0.4157 -0.4157 -0.4157 -0.3430 -0.3430 -0.3430 -0.3430 1.6565 1.6565 1.6565 1.6565 2.1540 2.1540 2.1540 2.1540 3.0440 3.0440 3.0440 3.0440 3.6406 3.6406 3.6407 3.6407 4.0644 4.0644 4.0644 4.0644 4.2624 4.2624 4.2624 4.2624 4.3707 4.3707 4.3707 4.3707 5.0387 5.0387 5.0387 5.0387 5.2905 5.2905 5.2905 5.2905 5.6951 5.6951 5.6951 5.6951 6.3216 6.3216 6.3216 6.3216 6.5442 6.5442 6.5443 6.5443 10.1496 10.1496 10.1496 10.1496 10.4048 10.4048 10.4048 10.4048 11.3304 11.3304 11.3304 11.3304 12.0795 12.0795 12.0795 12.0795 12.4032 12.4032 12.4032 12.4032 13.4918 13.4919 13.4919 13.4920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 9421 PWs) bands (ev): -7.5706 -7.5706 -7.5169 -7.5169 -7.4971 -7.4971 -7.4356 -7.4356 -7.4019 -7.4019 -7.3594 -7.3594 -7.3334 -7.3334 -7.3052 -7.3052 -6.7170 -6.7170 -6.6992 -6.6992 -6.6739 -6.6739 -6.6480 -6.6480 -6.6221 -6.6221 -6.5704 -6.5704 -6.5145 -6.5145 -6.4943 -6.4943 -6.4275 -6.4275 -6.4118 -6.4118 -6.4011 -6.4011 -6.3962 -6.3962 -5.9302 -5.9302 -5.6100 -5.6100 -5.0261 -5.0261 -4.7205 -4.7205 -4.5673 -4.5673 -4.3629 -4.3629 -4.1798 -4.1798 -4.0122 -4.0122 -1.1553 -1.1553 -1.0855 -1.0855 -1.0484 -1.0484 -1.0224 -1.0224 -0.5429 -0.5429 -0.4647 -0.4647 -0.4110 -0.4110 -0.3920 -0.3920 -0.3633 -0.3633 -0.3471 -0.3471 1.3668 1.3668 1.5641 1.5641 1.9503 1.9503 2.3727 2.3727 2.7389 2.7389 3.3016 3.3016 3.5023 3.5023 3.5923 3.5923 3.6640 3.6640 4.0420 4.0420 4.0996 4.0996 4.3795 4.3795 4.5945 4.5945 5.0071 5.0071 5.1579 5.1579 5.3053 5.3053 5.4779 5.4779 5.6711 5.6711 5.7136 5.7136 5.9272 5.9272 6.1535 6.1535 6.1759 6.1759 6.3668 6.3668 6.6274 6.6274 9.9566 9.9566 10.0637 10.0637 10.1676 10.1676 10.2741 10.2741 10.6758 10.6758 10.9491 10.9491 11.8150 11.8150 12.2659 12.2659 12.3131 12.3131 12.5568 12.5568 12.7018 12.7018 12.9909 12.9909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 9389 PWs) bands (ev): -7.5816 -7.5816 -7.5467 -7.5467 -7.5025 -7.5025 -7.4243 -7.4243 -7.3850 -7.3850 -7.3477 -7.3477 -7.3389 -7.3389 -7.3019 -7.3019 -6.7207 -6.7207 -6.7001 -6.7001 -6.6780 -6.6780 -6.6354 -6.6354 -6.6225 -6.6225 -6.5551 -6.5551 -6.5107 -6.5107 -6.4879 -6.4879 -6.4318 -6.4318 -6.4087 -6.4087 -6.3987 -6.3987 -6.3945 -6.3945 -6.0024 -6.0024 -5.5315 -5.5315 -5.0761 -5.0761 -4.7604 -4.7604 -4.5100 -4.5100 -4.3971 -4.3971 -4.1059 -4.1059 -4.0135 -4.0135 -1.1466 -1.1466 -1.0718 -1.0718 -1.0458 -1.0458 -1.0200 -1.0200 -0.5368 -0.5368 -0.4438 -0.4438 -0.4235 -0.4235 -0.3701 -0.3701 -0.3674 -0.3674 -0.3480 -0.3480 1.2664 1.2664 1.4365 1.4365 1.9610 1.9610 2.1747 2.1747 2.4853 2.4853 3.2553 3.2553 3.2873 3.2873 3.5818 3.5818 3.9932 3.9932 4.1202 4.1202 4.3617 4.3617 4.4546 4.4546 4.5492 4.5492 5.0516 5.0516 5.2887 5.2887 5.4150 5.4150 5.7099 5.7099 5.8605 5.8605 5.8892 5.8892 6.0566 6.0566 6.0838 6.0838 6.1140 6.1140 6.3196 6.3196 6.6650 6.6650 9.6944 9.6944 9.8756 9.8756 9.9332 9.9332 10.0411 10.0411 10.4549 10.4549 10.7967 10.7967 11.7655 11.7655 12.1759 12.1759 12.3081 12.3081 12.3165 12.3165 12.5701 12.5702 12.6643 12.6643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 9420 PWs) bands (ev): -7.5385 -7.5385 -7.5181 -7.5181 -7.4650 -7.4650 -7.4624 -7.4624 -7.4127 -7.4127 -7.3733 -7.3733 -7.3350 -7.3350 -7.3067 -7.3067 -6.7151 -6.7151 -6.6957 -6.6957 -6.6699 -6.6699 -6.6605 -6.6605 -6.6249 -6.6249 -6.5812 -6.5812 -6.5253 -6.5253 -6.4946 -6.4946 -6.4237 -6.4237 -6.4175 -6.4175 -6.4012 -6.4012 -6.3997 -6.3997 -5.7688 -5.7688 -5.7561 -5.7561 -4.9126 -4.9126 -4.9044 -4.9044 -4.4025 -4.4025 -4.4019 -4.4019 -4.1385 -4.1385 -4.1348 -4.1348 -1.1730 -1.1730 -1.0832 -1.0832 -1.0407 -1.0407 -1.0368 -1.0368 -0.5589 -0.5589 -0.4658 -0.4658 -0.3919 -0.3919 -0.3864 -0.3864 -0.3791 -0.3791 -0.3634 -0.3634 1.4694 1.4694 1.4717 1.4717 2.4681 2.4681 2.4835 2.4835 3.2140 3.2140 3.2328 3.2328 3.4022 3.4022 3.4071 3.4071 3.7282 3.7282 3.7514 3.7514 3.9453 3.9453 3.9712 3.9712 4.8172 4.8172 4.8576 4.8576 5.1898 5.1898 5.2162 5.2162 5.5518 5.5518 5.5578 5.5578 5.7624 5.7624 5.7780 5.7780 5.9372 5.9372 5.9541 5.9541 6.4411 6.4411 6.4520 6.4520 10.2705 10.2705 10.2910 10.2910 10.4291 10.4291 10.4425 10.4425 11.1605 11.1605 11.1661 11.1661 12.0858 12.0858 12.2189 12.2189 12.7256 12.7256 12.7572 12.7572 13.1464 13.1464 13.2218 13.2218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.5683 ev ! total energy = -929.44802668 Ry Harris-Foulkes estimate = -929.44802668 Ry estimated scf accuracy < 9.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -292.90435148 Ry hartree contribution = 232.91858449 Ry xc contribution = -271.99574710 Ry ewald contribution = -597.46651259 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file CdxInS2x2.save init_run : 4.18s CPU 4.49s WALL ( 1 calls) electrons : 106.13s CPU 111.20s WALL ( 1 calls) Called by init_run: wfcinit : 3.00s CPU 3.07s WALL ( 1 calls) potinit : 0.10s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 86.33s CPU 87.07s WALL ( 10 calls) sum_band : 16.03s CPU 18.29s WALL ( 10 calls) v_of_rho : 0.27s CPU 0.30s WALL ( 10 calls) v_h : 0.03s CPU 0.03s WALL ( 10 calls) v_xc : 0.24s CPU 0.27s WALL ( 10 calls) newd : 3.47s CPU 5.59s WALL ( 10 calls) mix_rho : 0.15s CPU 0.17s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.14s WALL ( 273 calls) cegterg : 83.76s CPU 84.41s WALL ( 130 calls) Called by sum_band: sum_band:bec : 2.23s CPU 2.22s WALL ( 130 calls) addusdens : 2.60s CPU 4.65s WALL ( 10 calls) Called by *egterg: h_psi : 51.61s CPU 52.25s WALL ( 595 calls) s_psi : 7.21s CPU 7.25s WALL ( 595 calls) g_psi : 0.07s CPU 0.05s WALL ( 452 calls) cdiaghg : 19.92s CPU 19.99s WALL ( 569 calls) cegterg:over : 3.18s CPU 3.18s WALL ( 452 calls) cegterg:upda : 1.93s CPU 1.95s WALL ( 452 calls) cegterg:last : 0.81s CPU 0.79s WALL ( 130 calls) cdiaghg:chol : 0.91s CPU 0.96s WALL ( 569 calls) cdiaghg:inve : 0.78s CPU 0.75s WALL ( 569 calls) cdiaghg:para : 1.45s CPU 1.51s WALL ( 1138 calls) Called by h_psi: h_psi:vloc : 40.04s CPU 40.62s WALL ( 595 calls) h_psi:vnl : 11.49s CPU 11.54s WALL ( 595 calls) add_vuspsi : 6.21s CPU 6.24s WALL ( 595 calls) General routines calbec : 7.20s CPU 7.24s WALL ( 725 calls) fft : 0.68s CPU 0.77s WALL ( 304 calls) ffts : 0.04s CPU 0.05s WALL ( 80 calls) fftw : 43.22s CPU 44.08s WALL ( 250496 calls) interpolate : 0.20s CPU 0.24s WALL ( 80 calls) Parallel routines fft_scatter : 28.65s CPU 29.25s WALL ( 250880 calls) PWSCF : 1m57.06s CPU 2m 7.24s WALL This run was terminated on: 6: 5:39 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=