Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 7: 6: 8 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 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 52 42 11 2089 1564 225 Max 53 43 12 2094 1586 231 Sum 3745 3091 847 150541 113395 16457 bravais-lattice index = 14 lattice parameter (alat) = 12.9302 a.u. unit-cell volume = 1528.6388 (a.u.)^3 number of atoms/cell = 17 number of atomic types = 3 number of electrons = 120.00 number of Kohn-Sham states= 144 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 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)= 12.930241 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 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 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 S 6.00 32.06500 S( 1.00) O 6.00 15.99940 O( 1.00) Na 9.00 22.98980 Na( 1.00) 12 Sym. Ops., with inversion, found 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 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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: 150541 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 113395 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.87 Mb ( 398, 144) NL pseudopotentials 0.84 Mb ( 199, 278) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 2090) G-vector shells 0.01 Mb ( 734) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.50 Mb ( 398, 576) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 1.22 Mb ( 278, 2, 144) Arrays for rho mixing 1.37 Mb ( 11250, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 119.96218, renormalised to 120.00000 Starting wfc are 148 randomized atomic wfcs total cpu time spent up to now is 5.2 secs per-process dynamical memory: 59.8 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 total cpu time spent up to now is 18.7 secs total energy = -916.51914199 Ry Harris-Foulkes estimate = -919.40675658 Ry estimated scf accuracy < 3.88865681 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-03, avg # of iterations = 4.7 total cpu time spent up to now is 35.0 secs total energy = -916.56423041 Ry Harris-Foulkes estimate = -919.83882544 Ry estimated scf accuracy < 7.57417357 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-03, avg # of iterations = 4.3 total cpu time spent up to now is 46.7 secs total energy = -918.17937971 Ry Harris-Foulkes estimate = -918.46817005 Ry estimated scf accuracy < 0.80095415 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 3.0 total cpu time spent up to now is 56.8 secs total energy = -918.28931258 Ry Harris-Foulkes estimate = -918.31677654 Ry estimated scf accuracy < 0.07608086 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.34E-05, avg # of iterations = 7.0 total cpu time spent up to now is 71.5 secs total energy = -918.30297012 Ry Harris-Foulkes estimate = -918.30721722 Ry estimated scf accuracy < 0.01038436 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.65E-06, avg # of iterations = 4.2 total cpu time spent up to now is 81.9 secs total energy = -918.30465071 Ry Harris-Foulkes estimate = -918.30476991 Ry estimated scf accuracy < 0.00028388 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-07, avg # of iterations = 4.9 total cpu time spent up to now is 95.6 secs total energy = -918.30516680 Ry Harris-Foulkes estimate = -918.30525095 Ry estimated scf accuracy < 0.00026024 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-07, avg # of iterations = 1.7 total cpu time spent up to now is 103.1 secs total energy = -918.30516248 Ry Harris-Foulkes estimate = -918.30518621 Ry estimated scf accuracy < 0.00005763 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.80E-08, avg # of iterations = 3.7 total cpu time spent up to now is 114.9 secs total energy = -918.30518853 Ry Harris-Foulkes estimate = -918.30519208 Ry estimated scf accuracy < 0.00000942 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.85E-09, avg # of iterations = 3.0 total cpu time spent up to now is 123.5 secs total energy = -918.30518910 Ry Harris-Foulkes estimate = -918.30518969 Ry estimated scf accuracy < 0.00000141 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-09, avg # of iterations = 3.2 total cpu time spent up to now is 133.5 secs total energy = -918.30518962 Ry Harris-Foulkes estimate = -918.30518967 Ry estimated scf accuracy < 0.00000011 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.18E-11, avg # of iterations = 3.5 total cpu time spent up to now is 144.6 secs total energy = -918.30518964 Ry Harris-Foulkes estimate = -918.30518966 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-11, avg # of iterations = 3.2 total cpu time spent up to now is 153.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14163 PWs) bands (ev): -45.9997 -45.9997 -45.9936 -45.9936 -45.9936 -45.9936 -45.9936 -45.9936 -45.9906 -45.9906 -45.9906 -45.9906 -20.3625 -20.3625 -20.2997 -20.2997 -18.0996 -18.0996 -18.0996 -18.0996 -18.0951 -18.0951 -18.0951 -18.0951 -18.0770 -18.0770 -18.0627 -18.0627 -17.9718 -17.9718 -17.9247 -17.9247 -17.9247 -17.9247 -17.9097 -17.9097 -17.9023 -17.9023 -17.8882 -17.8882 -17.8872 -17.8872 -17.8872 -17.8872 -17.8318 -17.8318 -17.8318 -17.8318 -17.8302 -17.8302 -17.8302 -17.8302 -15.9856 -15.9856 -15.9761 -15.9761 -15.9686 -15.9686 -15.9686 -15.9686 -15.9614 -15.9614 -15.9614 -15.9614 -9.9153 -9.9153 -6.0384 -6.0384 -5.3176 -5.3176 -3.5236 -3.5236 -3.5013 -3.5013 -3.5013 -3.5013 -3.0421 -3.0421 -3.0179 -3.0179 -3.0179 -3.0179 -0.7335 -0.7335 -0.7335 -0.7335 -0.1875 -0.1875 -0.1605 -0.1605 -0.1605 -0.1605 0.1121 0.1121 0.1121 0.1121 0.3215 0.3215 0.3513 0.3513 0.3513 0.3513 1.8777 1.8777 1.8940 1.8940 1.8940 1.8940 2.3892 2.3892 2.4082 2.4082 2.4082 2.4082 4.0650 4.0650 4.0902 4.0902 4.0902 4.0902 7.3431 7.3431 9.2027 9.2027 11.0203 11.0203 11.0599 11.0599 11.0599 11.0599 11.9901 11.9901 12.0010 12.0010 12.0010 12.0010 12.1774 12.1774 12.1924 12.1924 12.1924 12.1925 12.3854 12.3855 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 14125 PWs) bands (ev): -45.9992 -45.9992 -45.9941 -45.9941 -45.9933 -45.9933 -45.9933 -45.9933 -45.9908 -45.9908 -45.9908 -45.9908 -20.3592 -20.3592 -20.3151 -20.3151 -18.0959 -18.0959 -18.0896 -18.0896 -18.0873 -18.0873 -18.0828 -18.0828 -18.0792 -18.0792 -18.0508 -18.0508 -17.9547 -17.9547 -17.9248 -17.9248 -17.9218 -17.9218 -17.9113 -17.9113 -17.8971 -17.8971 -17.8948 -17.8948 -17.8903 -17.8903 -17.8835 -17.8835 -17.8384 -17.8384 -17.8349 -17.8349 -17.8345 -17.8345 -17.8294 -17.8294 -16.0114 -16.0114 -15.9908 -15.9908 -15.9770 -15.9770 -15.9677 -15.9677 -15.9657 -15.9657 -15.9573 -15.9573 -9.9146 -9.9146 -5.9253 -5.9253 -5.4130 -5.4130 -3.5130 -3.5130 -3.4598 -3.4598 -3.4462 -3.4462 -3.0781 -3.0781 -3.0609 -3.0609 -3.0162 -3.0162 -0.6746 -0.6746 -0.6732 -0.6732 -0.3040 -0.3040 -0.2926 -0.2926 -0.1399 -0.1399 0.1940 0.1940 0.2014 0.2014 0.2217 0.2217 0.3278 0.3278 0.3445 0.3445 1.8944 1.8944 1.9159 1.9159 1.9249 1.9249 2.3094 2.3094 2.3225 2.3225 2.3927 2.3927 4.0441 4.0441 4.0858 4.0858 4.0991 4.0991 7.8828 7.8828 9.3444 9.3444 10.9788 10.9788 11.2018 11.2018 11.2195 11.2195 11.2343 11.2343 11.7267 11.7267 11.9493 11.9493 11.9589 11.9589 12.2969 12.2969 12.3168 12.3168 12.4869 12.4869 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 14194 PWs) bands (ev): -45.9986 -45.9986 -45.9948 -45.9948 -45.9930 -45.9930 -45.9930 -45.9930 -45.9912 -45.9912 -45.9912 -45.9912 -20.3433 -20.3433 -20.3431 -20.3431 -18.0919 -18.0919 -18.0845 -18.0845 -18.0841 -18.0841 -18.0768 -18.0768 -18.0608 -18.0608 -18.0460 -18.0460 -17.9313 -17.9313 -17.9295 -17.9295 -17.9145 -17.9145 -17.9117 -17.9117 -17.9101 -17.9101 -17.8972 -17.8972 -17.8824 -17.8824 -17.8815 -17.8815 -17.8461 -17.8461 -17.8394 -17.8394 -17.8369 -17.8369 -17.8299 -17.8299 -16.0388 -16.0388 -15.9980 -15.9980 -15.9826 -15.9826 -15.9783 -15.9783 -15.9652 -15.9652 -15.9559 -15.9559 -9.9139 -9.9139 -5.6644 -5.6644 -5.6568 -5.6568 -3.5143 -3.5143 -3.3869 -3.3869 -3.3716 -3.3716 -3.1392 -3.1392 -3.1237 -3.1237 -3.0085 -3.0085 -0.5275 -0.5275 -0.5215 -0.5215 -0.4951 -0.4951 -0.4912 -0.4912 -0.0179 -0.0179 0.0104 0.0104 0.2861 0.2861 0.2899 0.2899 0.2988 0.2988 0.3046 0.3046 1.9045 1.9045 1.9647 1.9647 1.9760 1.9760 2.2056 2.2056 2.2177 2.2177 2.3819 2.3819 4.0284 4.0284 4.0921 4.0921 4.1069 4.1069 8.9659 8.9659 9.0197 9.0197 10.4163 10.4163 10.9896 10.9896 11.4194 11.4194 11.4440 11.4440 11.7557 11.7557 11.8548 11.8548 11.8669 11.8669 12.0991 12.0991 12.4709 12.4709 12.4947 12.4947 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 14125 PWs) bands (ev): -45.9992 -45.9992 -45.9941 -45.9941 -45.9933 -45.9933 -45.9933 -45.9933 -45.9908 -45.9908 -45.9908 -45.9908 -20.3592 -20.3592 -20.3151 -20.3151 -18.0959 -18.0959 -18.0896 -18.0896 -18.0873 -18.0873 -18.0828 -18.0828 -18.0792 -18.0792 -18.0508 -18.0508 -17.9547 -17.9547 -17.9248 -17.9248 -17.9218 -17.9218 -17.9113 -17.9113 -17.8971 -17.8971 -17.8948 -17.8948 -17.8903 -17.8903 -17.8835 -17.8835 -17.8384 -17.8384 -17.8349 -17.8349 -17.8345 -17.8345 -17.8294 -17.8294 -16.0113 -16.0113 -15.9908 -15.9908 -15.9770 -15.9770 -15.9677 -15.9677 -15.9657 -15.9657 -15.9573 -15.9573 -9.9146 -9.9146 -5.9253 -5.9253 -5.4130 -5.4130 -3.5130 -3.5130 -3.4598 -3.4598 -3.4462 -3.4462 -3.0781 -3.0781 -3.0609 -3.0609 -3.0162 -3.0162 -0.6746 -0.6746 -0.6732 -0.6732 -0.3040 -0.3040 -0.2926 -0.2926 -0.1399 -0.1399 0.1940 0.1940 0.2014 0.2014 0.2217 0.2217 0.3278 0.3278 0.3445 0.3445 1.8944 1.8944 1.9159 1.9159 1.9249 1.9249 2.3094 2.3094 2.3225 2.3225 2.3927 2.3927 4.0441 4.0441 4.0858 4.0858 4.0991 4.0991 7.8828 7.8828 9.3444 9.3444 10.9788 10.9788 11.2018 11.2018 11.2195 11.2195 11.2343 11.2343 11.7267 11.7267 11.9493 11.9493 11.9589 11.9589 12.2969 12.2969 12.3168 12.3168 12.4869 12.4869 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 14136 PWs) bands (ev): -45.9990 -45.9990 -45.9936 -45.9936 -45.9936 -45.9936 -45.9936 -45.9936 -45.9913 -45.9913 -45.9906 -45.9906 -20.3598 -20.3598 -20.3184 -20.3184 -18.0917 -18.0917 -18.0908 -18.0908 -18.0846 -18.0846 -18.0794 -18.0794 -18.0781 -18.0781 -18.0464 -18.0464 -17.9495 -17.9495 -17.9253 -17.9253 -17.9213 -17.9213 -17.9099 -17.9099 -17.8962 -17.8962 -17.8943 -17.8943 -17.8896 -17.8896 -17.8861 -17.8861 -17.8421 -17.8421 -17.8357 -17.8357 -17.8341 -17.8341 -17.8304 -17.8304 -16.0225 -16.0225 -15.9973 -15.9973 -15.9889 -15.9889 -15.9639 -15.9639 -15.9605 -15.9605 -15.9527 -15.9527 -9.9144 -9.9144 -5.9045 -5.9045 -5.4208 -5.4208 -3.5636 -3.5636 -3.4161 -3.4161 -3.4078 -3.4078 -3.0979 -3.0979 -3.0866 -3.0866 -2.9887 -2.9887 -0.6739 -0.6739 -0.6518 -0.6518 -0.2893 -0.2893 -0.2622 -0.2622 -0.2464 -0.2464 0.0858 0.0858 0.1066 0.1066 0.3299 0.3299 0.3800 0.3800 0.3997 0.3997 1.7993 1.7993 1.9689 1.9689 1.9752 1.9752 2.2777 2.2777 2.2868 2.2868 2.4174 2.4174 4.0342 4.0342 4.0884 4.0884 4.1024 4.1024 8.0563 8.0563 9.3973 9.3973 10.8741 10.8741 11.2867 11.2867 11.3078 11.3078 11.3248 11.3248 11.6194 11.6194 11.8506 11.8506 11.8533 11.8533 12.2490 12.2490 12.2719 12.2719 12.3451 12.3451 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 14160 PWs) bands (ev): -45.9984 -45.9984 -45.9943 -45.9943 -45.9933 -45.9933 -45.9933 -45.9933 -45.9915 -45.9915 -45.9909 -45.9909 -20.3524 -20.3524 -20.3378 -20.3378 -18.0896 -18.0896 -18.0863 -18.0863 -18.0824 -18.0824 -18.0692 -18.0692 -18.0611 -18.0611 -18.0399 -18.0399 -17.9305 -17.9305 -17.9253 -17.9253 -17.9181 -17.9181 -17.9124 -17.9124 -17.9037 -17.9037 -17.8934 -17.8934 -17.8866 -17.8866 -17.8802 -17.8802 -17.8513 -17.8513 -17.8425 -17.8425 -17.8343 -17.8343 -17.8315 -17.8315 -16.0556 -16.0556 -16.0019 -16.0019 -15.9910 -15.9910 -15.9703 -15.9703 -15.9611 -15.9611 -15.9547 -15.9547 -9.9137 -9.9137 -5.7357 -5.7357 -5.5646 -5.5646 -3.5804 -3.5804 -3.3389 -3.3389 -3.3169 -3.3169 -3.1677 -3.1677 -3.1493 -3.1493 -2.9740 -2.9740 -0.5849 -0.5849 -0.5254 -0.5254 -0.4503 -0.4503 -0.4052 -0.4052 -0.1799 -0.1799 -0.1118 -0.1118 0.1691 0.1691 0.3609 0.3609 0.3988 0.3988 0.4336 0.4336 1.7808 1.7808 2.0080 2.0080 2.0439 2.0439 2.1812 2.1812 2.1948 2.1948 2.4100 2.4100 4.0362 4.0362 4.0859 4.0859 4.1055 4.1055 8.9660 8.9660 9.4406 9.4406 10.3198 10.3198 10.6488 10.6488 11.5099 11.5099 11.6506 11.6506 11.7202 11.7202 11.8543 11.8543 11.9750 11.9750 12.1813 12.1813 12.2641 12.2641 12.2859 12.2859 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 14135 PWs) bands (ev): -45.9986 -45.9986 -45.9943 -45.9943 -45.9936 -45.9936 -45.9930 -45.9930 -45.9912 -45.9912 -45.9910 -45.9910 -20.3534 -20.3534 -20.3328 -20.3328 -18.0913 -18.0913 -18.0875 -18.0875 -18.0830 -18.0830 -18.0724 -18.0724 -18.0657 -18.0657 -18.0427 -18.0427 -17.9365 -17.9365 -17.9257 -17.9257 -17.9193 -17.9193 -17.9116 -17.9116 -17.9013 -17.9013 -17.8935 -17.8935 -17.8863 -17.8863 -17.8841 -17.8841 -17.8465 -17.8465 -17.8407 -17.8407 -17.8336 -17.8336 -17.8318 -17.8318 -16.0442 -16.0442 -15.9936 -15.9936 -15.9865 -15.9865 -15.9763 -15.9763 -15.9601 -15.9601 -15.9576 -15.9576 -9.9139 -9.9139 -5.7783 -5.7783 -5.5351 -5.5351 -3.5518 -3.5518 -3.3973 -3.3973 -3.3364 -3.3364 -3.1575 -3.1575 -3.1089 -3.1089 -2.9889 -2.9889 -0.5987 -0.5987 -0.5775 -0.5775 -0.4427 -0.4427 -0.3373 -0.3373 -0.2080 -0.2080 0.0235 0.0235 0.2527 0.2527 0.2602 0.2602 0.3290 0.3290 0.4307 0.4307 1.8358 1.8358 1.9382 1.9382 2.0455 2.0455 2.1891 2.1891 2.2451 2.2451 2.3988 2.3988 4.0445 4.0445 4.0810 4.0810 4.1020 4.1020 8.6031 8.6031 9.4734 9.4734 10.4598 10.4598 10.8431 10.8431 11.3945 11.3945 11.4711 11.4711 11.7057 11.7057 11.9678 11.9678 12.0191 12.0191 12.0647 12.0647 12.3145 12.3145 12.4911 12.4912 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 14194 PWs) bands (ev): -45.9986 -45.9986 -45.9948 -45.9948 -45.9930 -45.9930 -45.9930 -45.9930 -45.9912 -45.9912 -45.9912 -45.9912 -20.3433 -20.3433 -20.3431 -20.3431 -18.0919 -18.0919 -18.0845 -18.0845 -18.0841 -18.0841 -18.0768 -18.0768 -18.0608 -18.0608 -18.0460 -18.0460 -17.9313 -17.9313 -17.9295 -17.9295 -17.9145 -17.9145 -17.9117 -17.9117 -17.9101 -17.9101 -17.8972 -17.8972 -17.8824 -17.8824 -17.8815 -17.8815 -17.8461 -17.8461 -17.8394 -17.8394 -17.8369 -17.8369 -17.8299 -17.8299 -16.0387 -16.0387 -15.9980 -15.9980 -15.9826 -15.9826 -15.9783 -15.9783 -15.9652 -15.9652 -15.9559 -15.9559 -9.9139 -9.9139 -5.6644 -5.6644 -5.6568 -5.6568 -3.5143 -3.5143 -3.3869 -3.3869 -3.3716 -3.3716 -3.1392 -3.1392 -3.1237 -3.1237 -3.0085 -3.0085 -0.5275 -0.5275 -0.5215 -0.5215 -0.4951 -0.4951 -0.4912 -0.4912 -0.0179 -0.0179 0.0104 0.0104 0.2861 0.2861 0.2899 0.2899 0.2989 0.2989 0.3046 0.3046 1.9045 1.9045 1.9647 1.9647 1.9760 1.9760 2.2056 2.2056 2.2177 2.2177 2.3819 2.3819 4.0284 4.0284 4.0921 4.0921 4.1069 4.1069 8.9659 8.9659 9.0197 9.0197 10.4163 10.4163 10.9896 10.9896 11.4194 11.4194 11.4440 11.4440 11.7557 11.7557 11.8548 11.8548 11.8669 11.8669 12.0991 12.0991 12.4709 12.4709 12.4947 12.4947 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 14160 PWs) bands (ev): -45.9984 -45.9984 -45.9943 -45.9943 -45.9933 -45.9933 -45.9933 -45.9933 -45.9915 -45.9915 -45.9909 -45.9909 -20.3524 -20.3524 -20.3378 -20.3378 -18.0896 -18.0896 -18.0863 -18.0863 -18.0824 -18.0824 -18.0692 -18.0692 -18.0611 -18.0611 -18.0399 -18.0399 -17.9305 -17.9305 -17.9253 -17.9253 -17.9181 -17.9181 -17.9124 -17.9124 -17.9037 -17.9037 -17.8934 -17.8934 -17.8866 -17.8866 -17.8802 -17.8802 -17.8513 -17.8513 -17.8425 -17.8425 -17.8343 -17.8343 -17.8315 -17.8315 -16.0556 -16.0556 -16.0019 -16.0019 -15.9910 -15.9910 -15.9703 -15.9703 -15.9611 -15.9611 -15.9547 -15.9547 -9.9137 -9.9137 -5.7357 -5.7357 -5.5646 -5.5646 -3.5804 -3.5804 -3.3389 -3.3389 -3.3169 -3.3169 -3.1677 -3.1677 -3.1493 -3.1493 -2.9740 -2.9740 -0.5849 -0.5849 -0.5254 -0.5254 -0.4503 -0.4503 -0.4052 -0.4052 -0.1799 -0.1799 -0.1118 -0.1118 0.1691 0.1691 0.3609 0.3609 0.3988 0.3988 0.4336 0.4336 1.7808 1.7808 2.0080 2.0080 2.0439 2.0439 2.1812 2.1812 2.1948 2.1948 2.4100 2.4100 4.0362 4.0362 4.0859 4.0859 4.1055 4.1055 8.9660 8.9660 9.4406 9.4406 10.3198 10.3198 10.6488 10.6488 11.5099 11.5099 11.6506 11.6506 11.7202 11.7202 11.8543 11.8543 11.9750 11.9750 12.1813 12.1813 12.2641 12.2641 12.2859 12.2859 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 14152 PWs) bands (ev): -45.9982 -45.9982 -45.9936 -45.9936 -45.9936 -45.9936 -45.9936 -45.9936 -45.9921 -45.9921 -45.9906 -45.9906 -20.3572 -20.3572 -20.3367 -20.3367 -18.0866 -18.0866 -18.0862 -18.0862 -18.0802 -18.0802 -18.0654 -18.0654 -18.0606 -18.0606 -18.0352 -18.0352 -17.9222 -17.9222 -17.9213 -17.9213 -17.9203 -17.9203 -17.9145 -17.9145 -17.9066 -17.9066 -17.8989 -17.8989 -17.8809 -17.8809 -17.8721 -17.8721 -17.8607 -17.8607 -17.8450 -17.8450 -17.8356 -17.8356 -17.8299 -17.8299 -16.0692 -16.0692 -16.0106 -16.0106 -15.9982 -15.9982 -15.9623 -15.9623 -15.9614 -15.9614 -15.9488 -15.9488 -9.9135 -9.9135 -5.7605 -5.7605 -5.5195 -5.5195 -3.6236 -3.6236 -3.2865 -3.2865 -3.2693 -3.2693 -3.1956 -3.1956 -3.1805 -3.1805 -2.9543 -2.9543 -0.6101 -0.6101 -0.5135 -0.5135 -0.3599 -0.3599 -0.3549 -0.3549 -0.3379 -0.3379 -0.2214 -0.2214 0.1011 0.1011 0.4251 0.4251 0.4454 0.4454 0.5003 0.5003 1.7066 1.7066 2.0513 2.0513 2.0640 2.0640 2.1616 2.1616 2.1718 2.1718 2.4321 2.4321 4.0136 4.0136 4.0983 4.0983 4.1130 4.1130 9.3363 9.3363 9.6415 9.6415 9.8217 9.8217 10.7958 10.7958 11.5800 11.5800 11.5883 11.5883 11.8326 11.8326 11.8559 11.8559 11.8897 11.8897 11.8942 11.8942 12.1677 12.1677 12.1861 12.1861 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 14160 PWs) bands (ev): -45.9984 -45.9984 -45.9943 -45.9943 -45.9933 -45.9933 -45.9933 -45.9933 -45.9915 -45.9915 -45.9909 -45.9909 -20.3524 -20.3524 -20.3378 -20.3378 -18.0896 -18.0896 -18.0863 -18.0863 -18.0824 -18.0824 -18.0692 -18.0692 -18.0611 -18.0611 -18.0399 -18.0399 -17.9305 -17.9305 -17.9253 -17.9253 -17.9181 -17.9181 -17.9124 -17.9124 -17.9037 -17.9037 -17.8934 -17.8934 -17.8866 -17.8866 -17.8802 -17.8802 -17.8513 -17.8513 -17.8425 -17.8425 -17.8343 -17.8343 -17.8315 -17.8315 -16.0556 -16.0556 -16.0019 -16.0019 -15.9910 -15.9910 -15.9703 -15.9703 -15.9611 -15.9611 -15.9547 -15.9547 -9.9137 -9.9137 -5.7357 -5.7357 -5.5646 -5.5646 -3.5804 -3.5804 -3.3389 -3.3389 -3.3169 -3.3169 -3.1677 -3.1677 -3.1493 -3.1493 -2.9740 -2.9740 -0.5849 -0.5849 -0.5254 -0.5254 -0.4503 -0.4503 -0.4052 -0.4052 -0.1799 -0.1799 -0.1118 -0.1118 0.1691 0.1691 0.3609 0.3609 0.3988 0.3988 0.4336 0.4336 1.7808 1.7808 2.0080 2.0080 2.0439 2.0439 2.1812 2.1812 2.1948 2.1948 2.4100 2.4100 4.0362 4.0362 4.0859 4.0859 4.1055 4.1055 8.9660 8.9660 9.4406 9.4406 10.3198 10.3198 10.6488 10.6488 11.5099 11.5099 11.6505 11.6506 11.7202 11.7202 11.8543 11.8543 11.9750 11.9750 12.1813 12.1813 12.2641 12.2641 12.2859 12.2859 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 14135 PWs) bands (ev): -45.9986 -45.9986 -45.9943 -45.9943 -45.9936 -45.9936 -45.9930 -45.9930 -45.9912 -45.9912 -45.9910 -45.9910 -20.3534 -20.3534 -20.3328 -20.3328 -18.0913 -18.0913 -18.0875 -18.0875 -18.0830 -18.0830 -18.0724 -18.0724 -18.0657 -18.0657 -18.0427 -18.0427 -17.9365 -17.9365 -17.9257 -17.9257 -17.9193 -17.9193 -17.9116 -17.9116 -17.9013 -17.9013 -17.8935 -17.8935 -17.8863 -17.8863 -17.8841 -17.8841 -17.8465 -17.8465 -17.8407 -17.8407 -17.8336 -17.8336 -17.8318 -17.8318 -16.0442 -16.0442 -15.9936 -15.9936 -15.9865 -15.9865 -15.9763 -15.9763 -15.9601 -15.9601 -15.9576 -15.9576 -9.9139 -9.9139 -5.7783 -5.7783 -5.5351 -5.5351 -3.5518 -3.5518 -3.3973 -3.3973 -3.3364 -3.3364 -3.1575 -3.1575 -3.1089 -3.1089 -2.9889 -2.9889 -0.5987 -0.5987 -0.5775 -0.5775 -0.4427 -0.4427 -0.3373 -0.3373 -0.2080 -0.2080 0.0235 0.0235 0.2527 0.2527 0.2602 0.2602 0.3290 0.3290 0.4307 0.4307 1.8358 1.8358 1.9382 1.9382 2.0455 2.0455 2.1891 2.1891 2.2452 2.2452 2.3988 2.3988 4.0445 4.0445 4.0810 4.0810 4.1020 4.1020 8.6031 8.6031 9.4734 9.4734 10.4598 10.4598 10.8431 10.8431 11.3945 11.3945 11.4711 11.4711 11.7057 11.7057 11.9678 11.9678 12.0191 12.0191 12.0647 12.0647 12.3145 12.3145 12.4911 12.4911 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 14208 PWs) bands (ev): -45.9982 -45.9982 -45.9939 -45.9939 -45.9936 -45.9936 -45.9936 -45.9936 -45.9915 -45.9915 -45.9910 -45.9910 -20.3471 -20.3471 -20.3470 -20.3470 -18.0890 -18.0890 -18.0858 -18.0858 -18.0812 -18.0812 -18.0639 -18.0639 -18.0569 -18.0569 -18.0375 -18.0375 -17.9281 -17.9281 -17.9247 -17.9247 -17.9155 -17.9155 -17.9101 -17.9101 -17.9064 -17.9064 -17.8906 -17.8906 -17.8890 -17.8890 -17.8754 -17.8754 -17.8588 -17.8588 -17.8444 -17.8444 -17.8333 -17.8333 -17.8328 -17.8328 -16.0680 -16.0680 -16.0071 -16.0071 -15.9814 -15.9814 -15.9791 -15.9791 -15.9614 -15.9614 -15.9537 -15.9537 -9.9135 -9.9135 -5.6436 -5.6436 -5.6433 -5.6433 -3.6002 -3.6002 -3.3088 -3.3088 -3.2315 -3.2315 -3.2314 -3.2314 -3.1815 -3.1815 -2.9607 -2.9607 -0.5283 -0.5283 -0.5277 -0.5277 -0.4389 -0.4389 -0.4151 -0.4151 -0.2307 -0.2307 -0.2302 -0.2302 0.2551 0.2551 0.2552 0.2552 0.4666 0.4666 0.4710 0.4710 1.7569 1.7569 2.0052 2.0052 2.1123 2.1123 2.1123 2.1123 2.1834 2.1834 2.4146 2.4146 4.0536 4.0536 4.0723 4.0723 4.1047 4.1047 9.3796 9.3796 9.7890 9.7890 10.0570 10.0570 10.0590 10.0590 11.7375 11.7375 11.7387 11.7387 11.7909 11.7909 11.8961 11.8961 12.0708 12.0708 12.1006 12.1006 12.2220 12.2220 12.2227 12.2227 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 5.2033 ev ! total energy = -918.30518965 Ry Harris-Foulkes estimate = -918.30518965 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -586.45963628 Ry hartree contribution = 344.20138111 Ry xc contribution = -167.96581397 Ry ewald contribution = -508.08112052 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file Na6S2O9.save init_run : 3.27s CPU 3.41s WALL ( 1 calls) electrons : 147.50s CPU 148.70s WALL ( 1 calls) Called by init_run: wfcinit : 2.91s CPU 2.96s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 129.50s CPU 130.49s WALL ( 13 calls) sum_band : 16.87s CPU 17.02s WALL ( 13 calls) v_of_rho : 0.20s CPU 0.20s WALL ( 14 calls) v_h : 0.02s CPU 0.02s WALL ( 14 calls) v_xc : 0.18s CPU 0.18s WALL ( 14 calls) newd : 0.74s CPU 0.76s WALL ( 14 calls) mix_rho : 0.15s CPU 0.16s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.18s WALL ( 351 calls) cegterg : 127.70s CPU 128.60s WALL ( 169 calls) Called by sum_band: sum_band:bec : 0.78s CPU 0.79s WALL ( 169 calls) addusdens : 0.48s CPU 0.49s WALL ( 13 calls) Called by *egterg: h_psi : 76.30s CPU 77.17s WALL ( 849 calls) s_psi : 4.00s CPU 4.04s WALL ( 849 calls) g_psi : 0.08s CPU 0.10s WALL ( 667 calls) cdiaghg : 35.66s CPU 35.78s WALL ( 836 calls) cegterg:over : 5.42s CPU 5.43s WALL ( 667 calls) cegterg:upda : 3.98s CPU 4.02s WALL ( 667 calls) cegterg:last : 1.48s CPU 1.44s WALL ( 169 calls) cdiaghg:chol : 1.41s CPU 1.51s WALL ( 836 calls) cdiaghg:inve : 1.32s CPU 1.20s WALL ( 836 calls) cdiaghg:para : 2.66s CPU 2.70s WALL ( 1672 calls) Called by h_psi: h_psi:vloc : 67.48s CPU 68.29s WALL ( 849 calls) h_psi:vnl : 8.61s CPU 8.69s WALL ( 849 calls) add_vuspsi : 3.89s CPU 3.98s WALL ( 849 calls) General routines calbec : 6.44s CPU 6.45s WALL ( 1018 calls) fft : 0.50s CPU 0.49s WALL ( 418 calls) ffts : 0.06s CPU 0.06s WALL ( 108 calls) fftw : 77.22s CPU 78.18s WALL ( 308720 calls) interpolate : 0.17s CPU 0.17s WALL ( 108 calls) Parallel routines fft_scatter : 52.22s CPU 52.91s WALL ( 309246 calls) PWSCF : 2m38.05s CPU 2m41.49s WALL This run was terminated on: 7: 8:50 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=