Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:54:11 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 30 24 7 1241 921 145 Max 31 25 8 1248 941 150 Sum 1085 885 261 44739 33563 5361 bravais-lattice index = 14 lattice parameter (alat) = 6.4780 a.u. unit-cell volume = 453.4567 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 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)= 6.477981 celldm(2)= 1.001750 celldm(3)= 1.712832 celldm(4)= 0.234272 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.001750 0.000000 ) a(3) = ( 0.000000 0.401269 1.665166 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.998253 -0.240557 ) b(3) = ( 0.000000 0.000000 0.600541 ) PseudoPot. # 1 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. # 2 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 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 O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) Na 9.00 22.98980 Na( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 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 = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -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 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 60 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1501352), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3002704), wk = 0.0051020 k( 4) = ( 0.0000000 0.1426075 -0.0343653), wk = 0.0102041 k( 5) = ( 0.0000000 0.1426075 0.1157699), wk = 0.0102041 k( 6) = ( 0.0000000 0.1426075 -0.3346358), wk = 0.0102041 k( 7) = ( 0.0000000 0.1426075 -0.1845005), wk = 0.0102041 k( 8) = ( 0.0000000 0.2852151 -0.0687306), wk = 0.0102041 k( 9) = ( 0.0000000 0.2852151 0.0814046), wk = 0.0102041 k( 10) = ( 0.0000000 0.2852151 -0.3690011), wk = 0.0102041 k( 11) = ( 0.0000000 0.2852151 -0.2188659), wk = 0.0102041 k( 12) = ( 0.0000000 0.4278226 -0.1030960), wk = 0.0102041 k( 13) = ( 0.0000000 0.4278226 0.0470393), wk = 0.0102041 k( 14) = ( 0.0000000 0.4278226 -0.4033664), wk = 0.0102041 k( 15) = ( 0.0000000 0.4278226 -0.2532312), wk = 0.0102041 k( 16) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0102041 k( 17) = ( 0.1428571 -0.0000000 0.1501352), wk = 0.0204082 k( 18) = ( 0.1428571 -0.0000000 -0.3002704), wk = 0.0102041 k( 19) = ( 0.1428571 0.1426075 -0.0343653), wk = 0.0204082 k( 20) = ( 0.1428571 0.1426075 0.1157699), wk = 0.0204082 k( 21) = ( 0.1428571 0.1426075 -0.3346358), wk = 0.0204082 k( 22) = ( 0.1428571 0.1426075 -0.1845005), wk = 0.0204082 k( 23) = ( 0.1428571 0.2852151 -0.0687306), wk = 0.0204082 k( 24) = ( 0.1428571 0.2852151 0.0814046), wk = 0.0204082 k( 25) = ( 0.1428571 0.2852151 -0.3690011), wk = 0.0204082 k( 26) = ( 0.1428571 0.2852151 -0.2188659), wk = 0.0204082 k( 27) = ( 0.1428571 0.4278226 -0.1030960), wk = 0.0204082 k( 28) = ( 0.1428571 0.4278226 0.0470393), wk = 0.0204082 k( 29) = ( 0.1428571 0.4278226 -0.4033664), wk = 0.0204082 k( 30) = ( 0.1428571 0.4278226 -0.2532312), wk = 0.0204082 k( 31) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0102041 k( 32) = ( 0.2857143 -0.0000000 0.1501352), wk = 0.0204082 k( 33) = ( 0.2857143 -0.0000000 -0.3002704), wk = 0.0102041 k( 34) = ( 0.2857143 0.1426075 -0.0343653), wk = 0.0204082 k( 35) = ( 0.2857143 0.1426075 0.1157699), wk = 0.0204082 k( 36) = ( 0.2857143 0.1426075 -0.3346358), wk = 0.0204082 k( 37) = ( 0.2857143 0.1426075 -0.1845005), wk = 0.0204082 k( 38) = ( 0.2857143 0.2852151 -0.0687306), wk = 0.0204082 k( 39) = ( 0.2857143 0.2852151 0.0814046), wk = 0.0204082 k( 40) = ( 0.2857143 0.2852151 -0.3690011), wk = 0.0204082 k( 41) = ( 0.2857143 0.2852151 -0.2188659), wk = 0.0204082 k( 42) = ( 0.2857143 0.4278226 -0.1030960), wk = 0.0204082 k( 43) = ( 0.2857143 0.4278226 0.0470393), wk = 0.0204082 k( 44) = ( 0.2857143 0.4278226 -0.4033664), wk = 0.0204082 k( 45) = ( 0.2857143 0.4278226 -0.2532312), wk = 0.0204082 k( 46) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0102041 k( 47) = ( 0.4285714 -0.0000000 0.1501352), wk = 0.0204082 k( 48) = ( 0.4285714 -0.0000000 -0.3002704), wk = 0.0102041 k( 49) = ( 0.4285714 0.1426075 -0.0343653), wk = 0.0204082 k( 50) = ( 0.4285714 0.1426075 0.1157699), wk = 0.0204082 k( 51) = ( 0.4285714 0.1426075 -0.3346358), wk = 0.0204082 k( 52) = ( 0.4285714 0.1426075 -0.1845005), wk = 0.0204082 k( 53) = ( 0.4285714 0.2852151 -0.0687306), wk = 0.0204082 k( 54) = ( 0.4285714 0.2852151 0.0814046), wk = 0.0204082 k( 55) = ( 0.4285714 0.2852151 -0.3690011), wk = 0.0204082 k( 56) = ( 0.4285714 0.2852151 -0.2188659), wk = 0.0204082 k( 57) = ( 0.4285714 0.4278226 -0.1030960), wk = 0.0204082 k( 58) = ( 0.4285714 0.4278226 0.0470393), wk = 0.0204082 k( 59) = ( 0.4285714 0.4278226 -0.4033664), wk = 0.0204082 k( 60) = ( 0.4285714 0.4278226 -0.2532312), wk = 0.0204082 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0102041 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0102041 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0102041 k( 7) = ( 0.0000000 0.1428571 -0.2500000), wk = 0.0102041 k( 8) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0102041 k( 9) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0102041 k( 10) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0102041 k( 11) = ( 0.0000000 0.2857143 -0.2500000), wk = 0.0102041 k( 12) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0102041 k( 13) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0102041 k( 14) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0102041 k( 15) = ( 0.0000000 0.4285714 -0.2500000), wk = 0.0102041 k( 16) = ( 0.1428571 0.0000000 -0.0000000), wk = 0.0102041 k( 17) = ( 0.1428571 0.0000000 0.2500000), wk = 0.0204082 k( 18) = ( 0.1428571 0.0000000 -0.5000000), wk = 0.0102041 k( 19) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0204082 k( 20) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0204082 k( 21) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0204082 k( 22) = ( 0.1428571 0.1428571 -0.2500000), wk = 0.0204082 k( 23) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0204082 k( 24) = ( 0.1428571 0.2857143 0.2500000), wk = 0.0204082 k( 25) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0204082 k( 26) = ( 0.1428571 0.2857143 -0.2500000), wk = 0.0204082 k( 27) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0204082 k( 28) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0204082 k( 29) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0204082 k( 30) = ( 0.1428571 0.4285714 -0.2500000), wk = 0.0204082 k( 31) = ( 0.2857143 0.0000000 -0.0000000), wk = 0.0102041 k( 32) = ( 0.2857143 0.0000000 0.2500000), wk = 0.0204082 k( 33) = ( 0.2857143 0.0000000 -0.5000000), wk = 0.0102041 k( 34) = ( 0.2857143 0.1428571 0.0000000), wk = 0.0204082 k( 35) = ( 0.2857143 0.1428571 0.2500000), wk = 0.0204082 k( 36) = ( 0.2857143 0.1428571 -0.5000000), wk = 0.0204082 k( 37) = ( 0.2857143 0.1428571 -0.2500000), wk = 0.0204082 k( 38) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0204082 k( 39) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0204082 k( 40) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0204082 k( 41) = ( 0.2857143 0.2857143 -0.2500000), wk = 0.0204082 k( 42) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0204082 k( 43) = ( 0.2857143 0.4285714 0.2500000), wk = 0.0204082 k( 44) = ( 0.2857143 0.4285714 -0.5000000), wk = 0.0204082 k( 45) = ( 0.2857143 0.4285714 -0.2500000), wk = 0.0204082 k( 46) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0102041 k( 47) = ( 0.4285714 -0.0000000 0.2500000), wk = 0.0204082 k( 48) = ( 0.4285714 -0.0000000 -0.5000000), wk = 0.0102041 k( 49) = ( 0.4285714 0.1428571 -0.0000000), wk = 0.0204082 k( 50) = ( 0.4285714 0.1428571 0.2500000), wk = 0.0204082 k( 51) = ( 0.4285714 0.1428571 -0.5000000), wk = 0.0204082 k( 52) = ( 0.4285714 0.1428571 -0.2500000), wk = 0.0204082 k( 53) = ( 0.4285714 0.2857143 -0.0000000), wk = 0.0204082 k( 54) = ( 0.4285714 0.2857143 0.2500000), wk = 0.0204082 k( 55) = ( 0.4285714 0.2857143 -0.5000000), wk = 0.0204082 k( 56) = ( 0.4285714 0.2857143 -0.2500000), wk = 0.0204082 k( 57) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0204082 k( 58) = ( 0.4285714 0.4285714 0.2500000), wk = 0.0204082 k( 59) = ( 0.4285714 0.4285714 -0.5000000), wk = 0.0204082 k( 60) = ( 0.4285714 0.4285714 -0.2500000), wk = 0.0204082 Dense grid: 44739 G-vectors FFT dimensions: ( 40, 40, 64) Smooth grid: 33563 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 240, 40) NL pseudopotentials 0.11 Mb ( 120, 60) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1243) G-vector shells 0.01 Mb ( 1206) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.59 Mb ( 240, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.07 Mb ( 60, 2, 40) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 31.98740, renormalised to 32.00000 Starting wfc are 40 randomized atomic wfcs total cpu time spent up to now is 1.9 secs per-process dynamical memory: 18.2 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 total cpu time spent up to now is 6.1 secs total energy = -261.38633423 Ry Harris-Foulkes estimate = -262.20770123 Ry estimated scf accuracy < 1.09169535 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-03, avg # of iterations = 3.4 total cpu time spent up to now is 10.3 secs total energy = -261.44247842 Ry Harris-Foulkes estimate = -262.51198441 Ry estimated scf accuracy < 2.67922913 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-03, avg # of iterations = 3.3 total cpu time spent up to now is 14.2 secs total energy = -261.92927142 Ry Harris-Foulkes estimate = -261.93644298 Ry estimated scf accuracy < 0.01958244 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.12E-05, avg # of iterations = 3.4 total cpu time spent up to now is 17.8 secs total energy = -261.93390311 Ry Harris-Foulkes estimate = -261.93462539 Ry estimated scf accuracy < 0.00165576 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.17E-06, avg # of iterations = 3.5 total cpu time spent up to now is 21.9 secs total energy = -261.93436465 Ry Harris-Foulkes estimate = -261.93450255 Ry estimated scf accuracy < 0.00026385 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.25E-07, avg # of iterations = 2.9 total cpu time spent up to now is 25.3 secs total energy = -261.93442075 Ry Harris-Foulkes estimate = -261.93442258 Ry estimated scf accuracy < 0.00000939 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-08, avg # of iterations = 3.3 total cpu time spent up to now is 29.1 secs total energy = -261.93442282 Ry Harris-Foulkes estimate = -261.93442334 Ry estimated scf accuracy < 0.00000150 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.68E-09, avg # of iterations = 2.9 total cpu time spent up to now is 32.6 secs total energy = -261.93442315 Ry Harris-Foulkes estimate = -261.93442314 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-11, avg # of iterations = 3.3 total cpu time spent up to now is 37.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4187 PWs) bands (ev): -48.3858 -48.3858 -48.3400 -48.3400 -20.5484 -20.5484 -20.3750 -20.3750 -20.3400 -20.3400 -20.2018 -20.2018 -20.1463 -20.1463 -20.1367 -20.1367 -14.8985 -14.8985 -14.5760 -14.5760 -3.2441 -3.2441 -1.8199 -1.8199 0.9852 0.9852 1.2153 1.2153 1.5560 1.5560 1.6374 1.6374 3.4585 3.4585 9.2213 9.2213 9.3144 9.3144 10.6820 10.6820 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1501 ( 4211 PWs) bands (ev): -48.3858 -48.3858 -48.3401 -48.3401 -20.5451 -20.5451 -20.3785 -20.3785 -20.3392 -20.3392 -20.2040 -20.2040 -20.1464 -20.1464 -20.1370 -20.1370 -14.8521 -14.8521 -14.6219 -14.6219 -3.0821 -3.0821 -2.0598 -2.0598 1.0184 1.0184 1.2620 1.2620 1.3633 1.3633 1.5828 1.5828 4.0543 4.0543 7.5781 7.5781 10.9005 10.9005 11.0742 11.0742 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3003 ( 4204 PWs) bands (ev): -48.3857 -48.3857 -48.3402 -48.3402 -20.5415 -20.5415 -20.3819 -20.3819 -20.3383 -20.3383 -20.2061 -20.2061 -20.1464 -20.1464 -20.1372 -20.1372 -14.7592 -14.7592 -14.7142 -14.7142 -2.7670 -2.7670 -2.4498 -2.4498 1.0659 1.0659 1.2077 1.2077 1.3349 1.3349 1.5036 1.5036 4.8314 4.8314 6.5463 6.5463 11.2076 11.2076 12.2393 12.2393 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1426-0.0344 ( 4208 PWs) bands (ev): -48.3854 -48.3854 -48.3397 -48.3397 -20.5486 -20.5486 -20.3774 -20.3774 -20.3389 -20.3389 -20.2059 -20.2059 -20.1572 -20.1572 -20.1432 -20.1432 -14.8452 -14.8452 -14.5552 -14.5552 -3.1999 -3.1999 -2.0503 -2.0503 0.7551 0.7551 1.2280 1.2280 1.3576 1.3576 1.6328 1.6328 3.9972 3.9972 8.6245 8.6245 9.9361 9.9361 10.9948 10.9948 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1426 0.1158 ( 4213 PWs) bands (ev): -48.3853 -48.3853 -48.3398 -48.3398 -20.5451 -20.5451 -20.3800 -20.3800 -20.3382 -20.3382 -20.2077 -20.2077 -20.1572 -20.1572 -20.1438 -20.1438 -14.8275 -14.8275 -14.5732 -14.5732 -3.2401 -3.2401 -1.9297 -1.9297 0.8651 0.8651 1.0109 1.0109 1.2538 1.2538 1.6036 1.6036 4.2113 4.2113 8.4002 8.4002 10.4021 10.4021 11.2189 11.2189 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1426-0.3346 ( 4206 PWs) bands (ev): -48.3852 -48.3852 -48.3399 -48.3399 -20.5416 -20.5416 -20.3835 -20.3835 -20.3372 -20.3372 -20.2100 -20.2100 -20.1576 -20.1576 -20.1435 -20.1435 -14.7407 -14.7407 -14.6590 -14.6590 -3.0087 -3.0087 -2.2528 -2.2528 0.7067 0.7067 1.1007 1.1007 1.3292 1.3292 1.5206 1.5206 4.9296 4.9296 7.1866 7.1866 11.1272 11.1272 11.4709 11.4709 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1426-0.1845 ( 4211 PWs) bands (ev): -48.3853 -48.3853 -48.3398 -48.3398 -20.5453 -20.5453 -20.3809 -20.3809 -20.3379 -20.3379 -20.2083 -20.2083 -20.1577 -20.1577 -20.1430 -20.1430 -14.7804 -14.7804 -14.6191 -14.6191 -2.9062 -2.9062 -2.4299 -2.4299 0.6900 0.6900 1.2864 1.2864 1.3176 1.3176 1.5662 1.5662 4.6996 4.6996 7.3211 7.3211 10.7523 10.7523 11.3097 11.3097 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2852-0.0687 ( 4225 PWs) bands (ev): -48.3843 -48.3843 -48.3390 -48.3390 -20.5495 -20.5495 -20.3845 -20.3845 -20.3367 -20.3367 -20.2209 -20.2209 -20.1702 -20.1702 -20.1602 -20.1602 -14.7203 -14.7203 -14.5113 -14.5113 -3.1694 -3.1694 -2.4550 -2.4550 0.3336 0.3336 1.0846 1.0846 1.2581 1.2581 1.6241 1.6241 4.9721 4.9721 8.1045 8.1045 10.2566 10.2566 11.4139 11.4139 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2852 0.0814 ( 4203 PWs) bands (ev): -48.3842 -48.3842 -48.3391 -48.3391 -20.5457 -20.5457 -20.3861 -20.3861 -20.3359 -20.3359 -20.2221 -20.2221 -20.1703 -20.1703 -20.1611 -20.1611 -14.7280 -14.7280 -14.5050 -14.5050 -3.3249 -3.3249 -2.1960 -2.1960 0.4894 0.4894 0.7904 0.7904 1.2665 1.2665 1.6155 1.6155 4.8033 4.8033 8.6567 8.6567 10.4601 10.4601 11.0856 11.0856 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2852-0.3690 ( 4210 PWs) bands (ev): -48.3841 -48.3841 -48.3392 -48.3392 -20.5424 -20.5424 -20.3889 -20.3889 -20.3349 -20.3349 -20.2242 -20.2242 -20.1713 -20.1713 -20.1608 -20.1608 -14.6753 -14.6753 -14.5571 -14.5571 -3.2812 -3.2812 -2.2081 -2.2081 0.3401 0.3401 0.7893 0.7893 1.3212 1.3212 1.5551 1.5551 5.1386 5.1386 8.4324 8.4324 10.4150 10.4150 10.6984 10.6984 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2852-0.2189 ( 4214 PWs) bands (ev): -48.3842 -48.3842 -48.3391 -48.3391 -20.5461 -20.5461 -20.3873 -20.3873 -20.3356 -20.3356 -20.2231 -20.2231 -20.1710 -20.1710 -20.1598 -20.1598 -14.6599 -14.6599 -14.5711 -14.5711 -3.1015 -3.1015 -2.4962 -2.4962 0.2412 0.2412 1.0276 1.0276 1.3092 1.3092 1.5674 1.5674 5.3735 5.3735 7.8031 7.8031 10.2044 10.2044 11.1674 11.1674 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4278-0.1031 ( 4219 PWs) bands (ev): -48.3834 -48.3834 -48.3385 -48.3385 -20.5504 -20.5504 -20.3925 -20.3925 -20.3352 -20.3352 -20.2352 -20.2352 -20.1766 -20.1766 -20.1714 -20.1714 -14.6101 -14.6101 -14.4836 -14.4836 -3.2947 -3.2947 -2.6035 -2.6035 0.0923 0.0923 0.9090 0.9090 1.2838 1.2838 1.6161 1.6161 5.5003 5.5003 8.4387 8.4387 9.5706 9.5706 10.9970 10.9970 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4278 0.0470 ( 4202 PWs) bands (ev): -48.3833 -48.3833 -48.3385 -48.3385 -20.5467 -20.5467 -20.3937 -20.3937 -20.3344 -20.3344 -20.2362 -20.2362 -20.1776 -20.1776 -20.1720 -20.1720 -14.6257 -14.6257 -14.4698 -14.4698 -3.3851 -3.3851 -2.4661 -2.4661 0.2140 0.2140 0.7526 0.7526 1.2905 1.2905 1.6095 1.6095 5.3108 5.3108 8.5987 8.5987 9.7340 9.7340 11.3524 11.3524 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4278-0.4034 ( 4203 PWs) bands (ev): -48.3832 -48.3832 -48.3386 -48.3386 -20.5433 -20.5433 -20.3955 -20.3955 -20.3336 -20.3336 -20.2377 -20.2377 -20.1787 -20.1787 -20.1721 -20.1721 -14.6120 -14.6120 -14.4842 -14.4842 -3.4244 -3.4244 -2.3777 -2.3777 0.3198 0.3198 0.5573 0.5573 1.3177 1.3177 1.5800 1.5800 5.3124 5.3124 8.8298 8.8298 9.7925 9.7925 11.0614 11.0614 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4278-0.2532 ( 4207 PWs) bands (ev): -48.3833 -48.3833 -48.3385 -48.3385 -20.5470 -20.5470 -20.3942 -20.3942 -20.3342 -20.3342 -20.2367 -20.2367 -20.1778 -20.1778 -20.1714 -20.1714 -14.5922 -14.5922 -14.5023 -14.5023 -3.3521 -3.3521 -2.4944 -2.4944 0.0990 0.0990 0.8141 0.8141 1.3097 1.3097 1.5879 1.5879 5.4800 5.4800 8.8465 8.8465 9.3867 9.3867 10.7659 10.7659 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.0000 ( 4201 PWs) bands (ev): -48.3831 -48.3831 -48.3418 -48.3418 -20.5456 -20.5456 -20.4176 -20.4176 -20.3180 -20.3180 -20.2101 -20.2101 -20.1507 -20.1507 -20.1339 -20.1339 -14.8490 -14.8490 -14.5590 -14.5590 -3.1526 -3.1526 -1.8611 -1.8611 0.9559 0.9559 1.0098 1.0098 1.2202 1.2202 1.5459 1.5459 3.9206 3.9206 9.3454 9.3454 9.3505 9.3505 10.3292 10.3292 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000 0.1501 ( 4215 PWs) bands (ev): -48.3830 -48.3830 -48.3419 -48.3419 -20.5433 -20.5433 -20.4209 -20.4209 -20.3169 -20.3169 -20.2117 -20.2117 -20.1506 -20.1506 -20.1340 -20.1340 -14.8069 -14.8069 -14.6000 -14.6000 -3.0111 -3.0111 -2.0882 -2.0882 0.8905 0.8905 1.0857 1.0857 1.1890 1.1890 1.5459 1.5459 4.3523 4.3523 7.7406 7.7406 10.2814 10.2814 11.2884 11.2884 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.3003 ( 4198 PWs) bands (ev): -48.3830 -48.3830 -48.3420 -48.3420 -20.5406 -20.5406 -20.4243 -20.4243 -20.3156 -20.3156 -20.2132 -20.2132 -20.1505 -20.1505 -20.1340 -20.1340 -14.7223 -14.7223 -14.6834 -14.6834 -2.7300 -2.7300 -2.4505 -2.4505 0.8494 0.8494 1.0538 1.0538 1.3617 1.3617 1.4275 1.4275 4.9692 4.9692 6.7872 6.7872 10.4733 10.4733 12.4484 12.4484 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1426-0.0344 ( 4210 PWs) bands (ev): -48.3826 -48.3826 -48.3415 -48.3415 -20.5455 -20.5455 -20.4168 -20.4168 -20.3191 -20.3191 -20.2115 -20.2115 -20.1618 -20.1618 -20.1404 -20.1404 -14.8024 -14.8024 -14.5417 -14.5417 -3.1154 -3.1154 -2.0719 -2.0719 0.7870 0.7870 0.9874 0.9874 1.2272 1.2272 1.4229 1.4229 4.3576 4.3576 8.6907 8.6907 10.1165 10.1165 10.5167 10.5167 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1426 0.1158 ( 4210 PWs) bands (ev): -48.3826 -48.3826 -48.3416 -48.3416 -20.5428 -20.5428 -20.4196 -20.4196 -20.3179 -20.3179 -20.2128 -20.2128 -20.1616 -20.1616 -20.1407 -20.1407 -14.7867 -14.7867 -14.5576 -14.5576 -3.1565 -3.1565 -1.9644 -1.9644 0.7870 0.7870 0.8954 0.8954 1.0928 1.0928 1.4986 1.4986 4.4950 4.4950 8.5924 8.5924 9.9174 9.9174 11.2381 11.2381 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1426-0.3346 ( 4208 PWs) bands (ev): -48.3825 -48.3825 -48.3416 -48.3416 -20.5404 -20.5404 -20.4231 -20.4231 -20.3166 -20.3166 -20.2146 -20.2146 -20.1617 -20.1617 -20.1405 -20.1405 -14.7080 -14.7080 -14.6346 -14.6346 -2.9539 -2.9539 -2.2677 -2.2677 0.6106 0.6106 0.9971 0.9971 1.2766 1.2766 1.4028 1.4028 5.0729 5.0729 7.4094 7.4094 10.3769 10.3769 11.7133 11.7133 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1426-0.1845 ( 4209 PWs) bands (ev): -48.3826 -48.3826 -48.3416 -48.3416 -20.5433 -20.5433 -20.4202 -20.4202 -20.3179 -20.3179 -20.2133 -20.2133 -20.1618 -20.1618 -20.1401 -20.1401 -14.7434 -14.7434 -14.5989 -14.5989 -2.8539 -2.8539 -2.4281 -2.4281 0.6601 0.6601 1.0992 1.0992 1.2399 1.2399 1.4260 1.4260 4.9064 4.9064 7.5030 7.5030 10.5215 10.5215 11.0817 11.0817 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2852-0.0687 ( 4206 PWs) bands (ev): -48.3816 -48.3816 -48.3408 -48.3408 -20.5454 -20.5454 -20.4160 -20.4160 -20.3223 -20.3223 -20.2182 -20.2182 -20.1794 -20.1794 -20.1557 -20.1557 -14.6933 -14.6933 -14.5051 -14.5051 -3.0959 -3.0959 -2.4461 -2.4461 0.3957 0.3957 0.9791 0.9791 1.1597 1.1597 1.3801 1.3801 5.1900 5.1900 8.2435 8.2435 10.4070 10.4070 10.8011 10.8011 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2852 0.0814 ( 4206 PWs) bands (ev): -48.3815 -48.3815 -48.3409 -48.3409 -20.5425 -20.5425 -20.4183 -20.4183 -20.3210 -20.3210 -20.2193 -20.2193 -20.1792 -20.1792 -20.1564 -20.1564 -14.7007 -14.7007 -14.4994 -14.4994 -3.2389 -3.2389 -2.2048 -2.2048 0.5286 0.5286 0.7087 0.7087 1.1044 1.1044 1.4518 1.4518 5.0359 5.0359 8.7292 8.7292 10.3065 10.3065 11.0258 11.0258 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2852-0.3690 ( 4201 PWs) bands (ev): -48.3814 -48.3814 -48.3409 -48.3409 -20.5400 -20.5400 -20.4213 -20.4213 -20.3197 -20.3197 -20.2210 -20.2210 -20.1791 -20.1791 -20.1563 -20.1563 -14.6530 -14.6530 -14.5460 -14.5460 -3.2045 -3.2045 -2.2244 -2.2244 0.3190 0.3190 0.7723 0.7723 1.2072 1.2072 1.4100 1.4100 5.2927 5.2927 8.6278 8.6278 10.0803 10.0803 10.6562 10.6562 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2852-0.2189 ( 4223 PWs) bands (ev): -48.3815 -48.3815 -48.3409 -48.3409 -20.5431 -20.5431 -20.4191 -20.4191 -20.3210 -20.3210 -20.2201 -20.2201 -20.1794 -20.1794 -20.1556 -20.1556 -14.6385 -14.6385 -14.5588 -14.5588 -3.0399 -3.0399 -2.4907 -2.4907 0.2741 0.2741 0.9723 0.9723 1.2105 1.2105 1.3740 1.3740 5.4929 5.4929 8.0371 8.0371 10.3657 10.3657 10.5214 10.5214 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4278-0.1031 ( 4202 PWs) bands (ev): -48.3807 -48.3807 -48.3402 -48.3402 -20.5456 -20.5456 -20.4172 -20.4172 -20.3256 -20.3256 -20.2273 -20.2273 -20.1876 -20.1876 -20.1668 -20.1668 -14.5972 -14.5972 -14.4824 -14.4824 -3.2161 -3.2161 -2.5915 -2.5915 0.1737 0.1737 0.8644 0.8644 1.1746 1.1746 1.4074 1.4074 5.6389 5.6389 8.6323 8.6323 9.7298 9.7298 10.5615 10.5615 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4278 0.0470 ( 4197 PWs) bands (ev): -48.3806 -48.3806 -48.3403 -48.3403 -20.5428 -20.5428 -20.4190 -20.4190 -20.3243 -20.3243 -20.2282 -20.2282 -20.1876 -20.1876 -20.1675 -20.1675 -14.6114 -14.6114 -14.4702 -14.4702 -3.2995 -3.2995 -2.4576 -2.4576 0.2723 0.2723 0.7125 0.7125 1.1655 1.1655 1.4284 1.4284 5.4879 5.4879 8.6160 8.6160 9.9078 9.9078 10.9922 10.9922 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4278-0.4034 ( 4182 PWs) bands (ev): -48.3806 -48.3806 -48.3403 -48.3403 -20.5400 -20.5400 -20.4213 -20.4213 -20.3230 -20.3230 -20.2295 -20.2295 -20.1877 -20.1877 -20.1678 -20.1678 -14.5991 -14.5991 -14.4832 -14.4832 -3.3373 -3.3373 -2.3748 -2.3748 0.3180 0.3180 0.5632 0.5632 1.2100 1.2100 1.4196 1.4196 5.4742 5.4742 8.7882 8.7882 9.9916 9.9916 10.7993 10.7993 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4278-0.2532 ( 4207 PWs) bands (ev): -48.3807 -48.3807 -48.3403 -48.3403 -20.5431 -20.5431 -20.4194 -20.4194 -20.3244 -20.3244 -20.2286 -20.2286 -20.1876 -20.1876 -20.1672 -20.1672 -14.5810 -14.5810 -14.4992 -14.4992 -3.2709 -3.2709 -2.4908 -2.4908 0.1556 0.1556 0.7871 0.7871 1.2050 1.2050 1.4045 1.4045 5.6144 5.6144 9.0420 9.0420 9.4600 9.4600 10.4318 10.4318 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.0000 ( 4213 PWs) bands (ev): -48.3757 -48.3757 -48.3472 -48.3472 -20.5421 -20.5421 -20.4760 -20.4760 -20.3018 -20.3018 -20.2350 -20.2350 -20.1489 -20.1489 -20.1329 -20.1329 -14.7291 -14.7291 -14.5291 -14.5291 -2.9032 -2.9032 -1.9954 -1.9954 0.4578 0.4578 0.5496 0.5496 1.0963 1.0963 1.4722 1.4722 4.8097 4.8097 8.3665 8.3665 9.7302 9.7302 10.7723 10.7723 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000 0.1501 ( 4213 PWs) bands (ev): -48.3757 -48.3757 -48.3472 -48.3472 -20.5422 -20.5422 -20.4796 -20.4796 -20.2995 -20.2995 -20.2349 -20.2349 -20.1486 -20.1486 -20.1327 -20.1327 -14.6990 -14.6990 -14.5565 -14.5565 -2.8233 -2.8233 -2.1832 -2.1832 0.4473 0.4473 0.5772 0.5772 1.2041 1.2041 1.5072 1.5072 5.0123 5.0123 7.7531 7.7531 9.5221 9.5221 11.7791 11.7792 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.3003 ( 4208 PWs) bands (ev): -48.3756 -48.3756 -48.3473 -48.3473 -20.5420 -20.5420 -20.4832 -20.4832 -20.2972 -20.2972 -20.2349 -20.2349 -20.1484 -20.1484 -20.1325 -20.1325 -14.6385 -14.6385 -14.6142 -14.6142 -2.6444 -2.6444 -2.4628 -2.4628 0.4357 0.4357 0.6022 0.6022 1.4157 1.4157 1.4272 1.4272 5.3289 5.3289 7.1039 7.1039 9.5062 9.5062 12.0208 12.0208 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1426-0.0344 ( 4209 PWs) bands (ev): -48.3753 -48.3753 -48.3468 -48.3468 -20.5407 -20.5407 -20.4730 -20.4730 -20.3023 -20.3023 -20.2339 -20.2339 -20.1588 -20.1588 -20.1388 -20.1388 -14.6985 -14.6985 -14.5187 -14.5187 -2.8882 -2.8882 -2.1541 -2.1541 0.5108 0.5108 0.6434 0.6434 0.9192 0.9192 1.3306 1.3306 5.1208 5.1208 8.3130 8.3130 9.8334 9.8334 11.0120 11.0120 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1426 0.1158 ( 4196 PWs) bands (ev): -48.3752 -48.3752 -48.3469 -48.3469 -20.5401 -20.5401 -20.4760 -20.4760 -20.3001 -20.3001 -20.2339 -20.2339 -20.1584 -20.1584 -20.1387 -20.1387 -14.6878 -14.6878 -14.5292 -14.5292 -2.9283 -2.9283 -2.0846 -2.0846 0.3879 0.3879 0.5237 0.5237 1.0722 1.0722 1.4061 1.4061 5.1602 5.1602 8.4671 8.4671 9.2804 9.2804 11.6926 11.6926 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1426-0.3346 ( 4202 PWs) bands (ev): -48.3752 -48.3752 -48.3469 -48.3469 -20.5402 -20.5402 -20.4798 -20.4798 -20.2979 -20.2979 -20.2340 -20.2340 -20.1581 -20.1581 -20.1384 -20.1384 -14.6320 -14.6320 -14.5813 -14.5813 -2.8104 -2.8104 -2.3279 -2.3279 0.3384 0.3384 0.5916 0.5916 1.2973 1.2973 1.3404 1.3404 5.4591 5.4591 7.6702 7.6702 9.3591 9.3591 12.0997 12.0997 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1426-0.1845 ( 4216 PWs) bands (ev): -48.3752 -48.3752 -48.3469 -48.3469 -20.5410 -20.5410 -20.4767 -20.4767 -20.3000 -20.3000 -20.2340 -20.2340 -20.1585 -20.1585 -20.1385 -20.1385 -14.6562 -14.6562 -14.5574 -14.5574 -2.7250 -2.7250 -2.4380 -2.4380 0.4356 0.4356 0.6978 0.6978 1.0745 1.0745 1.3732 1.3732 5.3969 5.3969 7.6582 7.6582 9.6233 9.6233 11.7177 11.7177 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2852-0.0687 ( 4194 PWs) bands (ev): -48.3743 -48.3743 -48.3461 -48.3461 -20.5377 -20.5377 -20.4667 -20.4667 -20.3042 -20.3042 -20.2318 -20.2318 -20.1783 -20.1783 -20.1523 -20.1523 -14.6270 -14.6270 -14.4968 -14.4968 -2.9057 -2.9057 -2.4470 -2.4470 0.5261 0.5261 0.6591 0.6591 0.8585 0.8585 1.1137 1.1137 5.7176 5.7176 8.2561 8.2561 9.9078 9.9078 10.8932 10.8932 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2852 0.0814 ( 4184 PWs) bands (ev): -48.3742 -48.3742 -48.3461 -48.3461 -20.5366 -20.5366 -20.4692 -20.4692 -20.3023 -20.3023 -20.2320 -20.2320 -20.1776 -20.1776 -20.1525 -20.1525 -14.6329 -14.6329 -14.4931 -14.4931 -3.0063 -3.0063 -2.2625 -2.2625 0.4162 0.4162 0.5272 0.5272 0.8801 0.8801 1.2507 1.2507 5.6064 5.6064 8.4796 8.4796 9.8303 9.8303 11.2137 11.2137 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2852-0.3690 ( 4196 PWs) bands (ev): -48.3742 -48.3742 -48.3461 -48.3461 -20.5365 -20.5365 -20.4725 -20.4725 -20.3004 -20.3004 -20.2323 -20.2323 -20.1772 -20.1772 -20.1523 -20.1523 -14.5994 -14.5994 -14.5244 -14.5244 -2.9980 -2.9980 -2.2985 -2.2985 0.2165 0.2165 0.5503 0.5503 1.1182 1.1182 1.2455 1.2455 5.7156 5.7156 8.7268 8.7268 9.1513 9.1513 11.2137 11.2137 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2852-0.2189 ( 4201 PWs) bands (ev): -48.3742 -48.3742 -48.3461 -48.3461 -20.5376 -20.5376 -20.4699 -20.4699 -20.3022 -20.3022 -20.2322 -20.2322 -20.1778 -20.1778 -20.1521 -20.1521 -14.5881 -14.5881 -14.5334 -14.5334 -2.8832 -2.8832 -2.4970 -2.4970 0.2926 0.2926 0.7113 0.7113 1.0159 1.0159 1.1936 1.1936 5.8445 5.8445 8.3025 8.3025 9.4092 9.4092 11.0013 11.0013 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4278-0.1031 ( 4185 PWs) bands (ev): -48.3735 -48.3735 -48.3454 -48.3454 -20.5355 -20.5355 -20.4623 -20.4623 -20.3069 -20.3069 -20.2307 -20.2307 -20.1917 -20.1917 -20.1626 -20.1626 -14.5642 -14.5642 -14.4835 -14.4835 -3.0174 -3.0174 -2.5827 -2.5827 0.3744 0.3744 0.6671 0.6671 0.9816 0.9816 1.0419 1.0419 6.0375 6.0375 8.6516 8.6516 9.7061 9.7061 10.2879 10.2879 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4278 0.0470 ( 4188 PWs) bands (ev): -48.3734 -48.3734 -48.3455 -48.3455 -20.5345 -20.5345 -20.4646 -20.4646 -20.3052 -20.3052 -20.2313 -20.2313 -20.1907 -20.1907 -20.1628 -20.1628 -14.5745 -14.5745 -14.4757 -14.4757 -3.0742 -3.0742 -2.4692 -2.4692 0.3555 0.3555 0.5591 0.5591 0.9389 0.9389 1.1637 1.1637 5.9413 5.9413 8.3246 8.3246 10.2092 10.2092 10.5873 10.5873 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4278-0.4034 ( 4181 PWs) bands (ev): -48.3734 -48.3734 -48.3455 -48.3455 -20.5337 -20.5337 -20.4673 -20.4673 -20.3034 -20.3034 -20.2318 -20.2318 -20.1898 -20.1898 -20.1628 -20.1628 -14.5661 -14.5661 -14.4848 -14.4848 -3.1047 -3.1047 -2.4075 -2.4075 0.2658 0.2658 0.4753 0.4753 1.0704 1.0704 1.1893 1.1893 5.8999 5.8999 8.3469 8.3469 10.2965 10.2965 10.6106 10.6106 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4278-0.2532 ( 4189 PWs) bands (ev): -48.3734 -48.3734 -48.3455 -48.3455 -20.5349 -20.5349 -20.4649 -20.4649 -20.3052 -20.3052 -20.2313 -20.2313 -20.1907 -20.1907 -20.1626 -20.1626 -14.5531 -14.5531 -14.4951 -14.4951 -3.0609 -3.0609 -2.5090 -2.5090 0.2521 0.2521 0.6359 0.6359 1.0192 1.0192 1.1414 1.1414 5.9960 5.9960 8.7164 8.7164 9.6296 9.6296 10.3843 10.3843 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.0000 ( 4215 PWs) bands (ev): -48.3657 -48.3657 -48.3555 -48.3555 -20.5386 -20.5386 -20.5192 -20.5192 -20.2859 -20.2859 -20.2623 -20.2623 -20.1424 -20.1424 -20.1361 -20.1361 -14.6043 -14.6043 -14.5331 -14.5331 -2.5663 -2.5663 -2.2380 -2.2380 0.1077 0.1077 0.1303 0.1303 1.2117 1.2117 1.3485 1.3485 5.8564 5.8564 7.0508 7.0508 10.3553 10.3553 11.1308 11.1308 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.1501 ( 4206 PWs) bands (ev): -48.3657 -48.3657 -48.3555 -48.3555 -20.5408 -20.5408 -20.5224 -20.5224 -20.2832 -20.2832 -20.2606 -20.2606 -20.1420 -20.1420 -20.1357 -20.1357 -14.5920 -14.5920 -14.5413 -14.5413 -2.5821 -2.5821 -2.3540 -2.3540 0.1445 0.1445 0.1907 0.1907 1.3087 1.3087 1.4231 1.4231 5.8583 5.8583 6.8668 6.8668 9.9882 9.9882 11.0060 11.0060 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.3003 ( 4210 PWs) bands (ev): -48.3657 -48.3657 -48.3555 -48.3555 -20.5429 -20.5429 -20.5257 -20.5257 -20.2806 -20.2806 -20.2590 -20.2590 -20.1417 -20.1417 -20.1354 -20.1354 -14.5686 -14.5686 -14.5606 -14.5606 -2.5599 -2.5599 -2.4995 -2.4995 0.1767 0.1767 0.2395 0.2395 1.4579 1.4579 1.4582 1.4582 5.8907 5.8907 6.6409 6.6409 9.7676 9.7676 10.8342 10.8342 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1426-0.0344 ( 4208 PWs) bands (ev): -48.3653 -48.3653 -48.3551 -48.3551 -20.5353 -20.5353 -20.5152 -20.5152 -20.2851 -20.2851 -20.2607 -20.2607 -20.1504 -20.1504 -20.1420 -20.1420 -14.5895 -14.5895 -14.5254 -14.5254 -2.5936 -2.5936 -2.3280 -2.3280 0.1966 0.1966 0.2379 0.2379 1.0584 1.0584 1.2084 1.2084 6.0648 6.0648 7.1719 7.1719 10.3690 10.3690 11.3049 11.3049 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1426 0.1158 ( 4204 PWs) bands (ev): -48.3653 -48.3653 -48.3552 -48.3552 -20.5368 -20.5368 -20.5179 -20.5179 -20.2828 -20.2828 -20.2594 -20.2594 -20.1498 -20.1498 -20.1417 -20.1417 -14.5855 -14.5855 -14.5288 -14.5288 -2.6183 -2.6183 -2.3115 -2.3115 0.1085 0.1085 0.1580 0.1580 1.1954 1.1954 1.3164 1.3164 6.0578 6.0578 7.1809 7.1809 10.0420 10.0420 11.1038 11.1038 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1426-0.3346 ( 4189 PWs) bands (ev): -48.3652 -48.3652 -48.3552 -48.3552 -20.5391 -20.5391 -20.5213 -20.5213 -20.2802 -20.2802 -20.2577 -20.2577 -20.1493 -20.1493 -20.1412 -20.1412 -14.5636 -14.5636 -14.5455 -14.5455 -2.6271 -2.6271 -2.4529 -2.4529 0.1436 0.1436 0.2299 0.2299 1.3475 1.3475 1.3582 1.3582 6.0826 6.0826 6.9618 6.9618 9.7486 9.7486 10.8753 10.8753 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1426-0.1845 ( 4200 PWs) bands (ev): -48.3653 -48.3653 -48.3551 -48.3551 -20.5377 -20.5377 -20.5186 -20.5186 -20.2825 -20.2825 -20.2590 -20.2590 -20.1500 -20.1500 -20.1415 -20.1415 -14.5723 -14.5723 -14.5374 -14.5374 -2.5853 -2.5853 -2.4860 -2.4860 0.2238 0.2238 0.3116 0.3116 1.1707 1.1707 1.2926 1.2926 6.0853 6.0853 6.9668 6.9668 9.9724 9.9724 11.0334 11.0334 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2852-0.0687 ( 4187 PWs) bands (ev): -48.3644 -48.3644 -48.3543 -48.3543 -20.5282 -20.5282 -20.5066 -20.5066 -20.2838 -20.2838 -20.2577 -20.2577 -20.1664 -20.1664 -20.1552 -20.1552 -14.5551 -14.5551 -14.5086 -14.5086 -2.6810 -2.6810 -2.5150 -2.5150 0.3787 0.3787 0.4458 0.4458 0.8141 0.8141 0.9881 0.9881 6.4572 6.4572 7.4024 7.4024 10.2719 10.2719 11.0600 11.0600 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2852 0.0814 ( 4188 PWs) bands (ev): -48.3644 -48.3644 -48.3543 -48.3543 -20.5291 -20.5291 -20.5087 -20.5087 -20.2819 -20.2819 -20.2568 -20.2568 -20.1656 -20.1656 -20.1550 -20.1550 -14.5582 -14.5582 -14.5081 -14.5081 -2.7009 -2.7009 -2.4267 -2.4267 0.2045 0.2045 0.2533 0.2533 0.9887 0.9887 1.1281 1.1281 6.4059 6.4059 7.4231 7.4231 10.2903 10.2903 11.0921 11.0921 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2852-0.3690 ( 4191 PWs) bands (ev): -48.3643 -48.3643 -48.3543 -48.3543 -20.5311 -20.5311 -20.5118 -20.5118 -20.2798 -20.2798 -20.2555 -20.2555 -20.1651 -20.1651 -20.1544 -20.1544 -14.5451 -14.5451 -14.5181 -14.5181 -2.7256 -2.7256 -2.4696 -2.4696 0.1250 0.1250 0.2355 0.2355 1.1704 1.1704 1.2085 1.2085 6.4034 6.4034 7.4100 7.4100 9.9530 9.9530 11.0382 11.0382 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2852-0.2189 ( 4197 PWs) bands (ev): -48.3644 -48.3644 -48.3543 -48.3543 -20.5302 -20.5302 -20.5097 -20.5097 -20.2817 -20.2817 -20.2564 -20.2564 -20.1658 -20.1658 -20.1547 -20.1547 -14.5400 -14.5400 -14.5206 -14.5206 -2.7005 -2.7005 -2.5608 -2.5608 0.2551 0.2551 0.3829 0.3829 1.0248 1.0248 1.1263 1.1263 6.4586 6.4586 7.3831 7.3831 9.9325 9.9325 11.0379 11.0379 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4278-0.1031 ( 4186 PWs) bands (ev): -48.3636 -48.3636 -48.3537 -48.3537 -20.5229 -20.5229 -20.5003 -20.5003 -20.2833 -20.2833 -20.2561 -20.2561 -20.1773 -20.1773 -20.1654 -20.1654 -14.5256 -14.5256 -14.4965 -14.4965 -2.7929 -2.7929 -2.6372 -2.6372 0.4814 0.4814 0.5145 0.5145 0.7691 0.7691 0.9155 0.9155 6.6928 6.6928 7.6303 7.6303 10.1283 10.1283 10.6865 10.6865 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4278 0.0470 ( 4169 PWs) bands (ev): -48.3636 -48.3636 -48.3536 -48.3536 -20.5237 -20.5237 -20.5023 -20.5023 -20.2816 -20.2816 -20.2554 -20.2554 -20.1763 -20.1763 -20.1649 -20.1649 -14.5304 -14.5304 -14.4948 -14.4948 -2.7962 -2.7962 -2.5737 -2.5737 0.3042 0.3042 0.3644 0.3644 0.9267 0.9267 1.0392 1.0392 6.6007 6.6007 7.4608 7.4608 10.5150 10.5150 10.9236 10.9236 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4278-0.4034 ( 4176 PWs) bands (ev): -48.3636 -48.3636 -48.3537 -48.3537 -20.5250 -20.5250 -20.5047 -20.5047 -20.2800 -20.2800 -20.2545 -20.2545 -20.1755 -20.1755 -20.1644 -20.1644 -14.5275 -14.5275 -14.4981 -14.4981 -2.8064 -2.8064 -2.5485 -2.5485 0.1925 0.1925 0.2681 0.2681 1.0803 1.0803 1.1200 1.1200 6.5424 6.5424 7.4096 7.4096 10.6378 10.6378 11.2697 11.2699 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4278-0.2532 ( 4172 PWs) bands (ev): -48.3636 -48.3636 -48.3536 -48.3536 -20.5242 -20.5242 -20.5026 -20.5026 -20.2815 -20.2815 -20.2552 -20.2552 -20.1764 -20.1764 -20.1648 -20.1648 -14.5218 -14.5218 -14.5007 -14.5007 -2.8080 -2.8080 -2.6075 -2.6075 0.2826 0.2826 0.3987 0.3987 0.9728 0.9728 1.0549 1.0549 6.6267 6.6267 7.5549 7.5549 10.2720 10.2720 11.0057 11.0057 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.9618 ev ! total energy = -261.93442315 Ry Harris-Foulkes estimate = -261.93442316 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -190.63098421 Ry hartree contribution = 106.25163321 Ry xc contribution = -45.87586810 Ry ewald contribution = -131.67920406 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file NaHO.save init_run : 1.05s CPU 1.13s WALL ( 1 calls) electrons : 34.56s CPU 35.36s WALL ( 1 calls) Called by init_run: wfcinit : 0.94s CPU 0.98s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 30.66s CPU 31.35s WALL ( 9 calls) sum_band : 3.78s CPU 3.85s WALL ( 9 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 10 calls) v_h : 0.01s CPU 0.00s WALL ( 10 calls) v_xc : 0.02s CPU 0.02s WALL ( 10 calls) newd : 0.05s CPU 0.06s WALL ( 10 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.07s WALL ( 1140 calls) cegterg : 30.01s CPU 30.56s WALL ( 540 calls) Called by sum_band: sum_band:bec : 0.15s CPU 0.16s WALL ( 540 calls) addusdens : 0.04s CPU 0.05s WALL ( 9 calls) Called by *egterg: h_psi : 18.64s CPU 19.13s WALL ( 2452 calls) s_psi : 0.40s CPU 0.38s WALL ( 2452 calls) g_psi : 0.06s CPU 0.06s WALL ( 1852 calls) cdiaghg : 9.01s CPU 9.03s WALL ( 2392 calls) cegterg:over : 0.88s CPU 0.90s WALL ( 1852 calls) cegterg:upda : 0.75s CPU 0.77s WALL ( 1852 calls) cegterg:last : 0.28s CPU 0.30s WALL ( 540 calls) cdiaghg:chol : 0.47s CPU 0.49s WALL ( 2392 calls) cdiaghg:inve : 0.26s CPU 0.25s WALL ( 2392 calls) cdiaghg:para : 0.47s CPU 0.53s WALL ( 4784 calls) Called by h_psi: h_psi:vloc : 17.44s CPU 17.83s WALL ( 2452 calls) h_psi:vnl : 1.16s CPU 1.24s WALL ( 2452 calls) add_vuspsi : 0.44s CPU 0.48s WALL ( 2452 calls) General routines calbec : 0.91s CPU 0.98s WALL ( 2992 calls) fft : 0.06s CPU 0.05s WALL ( 294 calls) ffts : 0.01s CPU 0.01s WALL ( 76 calls) fftw : 19.52s CPU 19.94s WALL ( 282560 calls) interpolate : 0.03s CPU 0.03s WALL ( 76 calls) Parallel routines fft_scatter : 7.96s CPU 8.05s WALL ( 282930 calls) PWSCF : 38.40s CPU 40.52s WALL This run was terminated on: 19:54:52 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=