Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6: 8:37 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 42 34 9 1990 1465 213 Max 43 35 10 1997 1487 220 Sum 3067 2503 703 143449 106281 15615 bravais-lattice index = 14 lattice parameter (alat) = 10.6278 a.u. unit-cell volume = 1436.4537 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 5 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 327.0000 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)= 10.627819 celldm(2)= 1.043385 celldm(3)= 1.146871 celldm(4)= 0.000000 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 1.043385 0.000000 ) a(3) = ( 0.000000 0.000000 1.146871 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.958419 -0.000000 ) b(3) = ( 0.000000 0.000000 0.871938 ) 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 PseudoPot. # 4 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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. # 5 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) 8 Sym. Ops., with inversion, found ( 4 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5734353 ) isym = 3 180 deg rotation - cart. axis [0,1,0] 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 = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5734353 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5734353 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] 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 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5734353 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 27 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2179845), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 -0.4359690), wk = 0.0125000 k( 4) = ( 0.0000000 0.2396046 -0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2396046 0.2179845), wk = 0.0500000 k( 6) = ( 0.0000000 0.2396046 -0.4359690), wk = 0.0250000 k( 7) = ( 0.0000000 -0.4792093 0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 -0.4792093 0.2179845), wk = 0.0250000 k( 9) = ( 0.0000000 -0.4792093 -0.4359690), wk = 0.0125000 k( 10) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0250000 k( 11) = ( 0.2000000 -0.0000000 0.2179845), wk = 0.0500000 k( 12) = ( 0.2000000 -0.0000000 -0.4359690), wk = 0.0250000 k( 13) = ( 0.2000000 0.2396046 -0.0000000), wk = 0.0500000 k( 14) = ( 0.2000000 0.2396046 0.2179845), wk = 0.1000000 k( 15) = ( 0.2000000 0.2396046 -0.4359690), wk = 0.0500000 k( 16) = ( 0.2000000 -0.4792093 0.0000000), wk = 0.0250000 k( 17) = ( 0.2000000 -0.4792093 0.2179845), wk = 0.0500000 k( 18) = ( 0.2000000 -0.4792093 -0.4359690), wk = 0.0250000 k( 19) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0250000 k( 20) = ( 0.4000000 -0.0000000 0.2179845), wk = 0.0500000 k( 21) = ( 0.4000000 -0.0000000 -0.4359690), wk = 0.0250000 k( 22) = ( 0.4000000 0.2396046 -0.0000000), wk = 0.0500000 k( 23) = ( 0.4000000 0.2396046 0.2179845), wk = 0.1000000 k( 24) = ( 0.4000000 0.2396046 -0.4359690), wk = 0.0500000 k( 25) = ( 0.4000000 -0.4792093 0.0000000), wk = 0.0250000 k( 26) = ( 0.4000000 -0.4792093 0.2179845), wk = 0.0500000 k( 27) = ( 0.4000000 -0.4792093 -0.4359690), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0125000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0500000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0250000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0125000 k( 10) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0250000 k( 11) = ( 0.2000000 -0.0000000 0.2500000), wk = 0.0500000 k( 12) = ( 0.2000000 -0.0000000 -0.5000000), wk = 0.0250000 k( 13) = ( 0.2000000 0.2500000 -0.0000000), wk = 0.0500000 k( 14) = ( 0.2000000 0.2500000 0.2500000), wk = 0.1000000 k( 15) = ( 0.2000000 0.2500000 -0.5000000), wk = 0.0500000 k( 16) = ( 0.2000000 -0.5000000 -0.0000000), wk = 0.0250000 k( 17) = ( 0.2000000 -0.5000000 0.2500000), wk = 0.0500000 k( 18) = ( 0.2000000 -0.5000000 -0.5000000), wk = 0.0250000 k( 19) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0250000 k( 20) = ( 0.4000000 -0.0000000 0.2500000), wk = 0.0500000 k( 21) = ( 0.4000000 -0.0000000 -0.5000000), wk = 0.0250000 k( 22) = ( 0.4000000 0.2500000 -0.0000000), wk = 0.0500000 k( 23) = ( 0.4000000 0.2500000 0.2500000), wk = 0.1000000 k( 24) = ( 0.4000000 0.2500000 -0.5000000), wk = 0.0500000 k( 25) = ( 0.4000000 -0.5000000 -0.0000000), wk = 0.0250000 k( 26) = ( 0.4000000 -0.5000000 0.2500000), wk = 0.0500000 k( 27) = ( 0.4000000 -0.5000000 -0.5000000), wk = 0.0250000 Dense grid: 143449 G-vectors FFT dimensions: ( 64, 64, 72) Smooth grid: 106281 G-vectors FFT dimensions: ( 60, 60, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.59 Mb ( 386, 100) NL pseudopotentials 0.61 Mb ( 193, 208) Each V/rho on FFT grid 0.06 Mb ( 4096) Each G-vector array 0.02 Mb ( 1995) G-vector shells 0.01 Mb ( 1019) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.36 Mb ( 386, 400) Each subspace H/S matrix 0.07 Mb ( 66, 66) Each matrix 0.63 Mb ( 208, 2, 100) Arrays for rho mixing 0.50 Mb ( 4096, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 83.98722, renormalised to 84.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 7.1 secs per-process dynamical memory: 41.7 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 total cpu time spent up to now is 22.6 secs total energy = -453.83731661 Ry Harris-Foulkes estimate = -455.55105729 Ry estimated scf accuracy < 2.60991869 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-03, avg # of iterations = 3.3 total cpu time spent up to now is 37.6 secs total energy = -454.29441290 Ry Harris-Foulkes estimate = -454.97649678 Ry estimated scf accuracy < 1.20850736 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-03, avg # of iterations = 3.0 total cpu time spent up to now is 50.8 secs total energy = -454.58773396 Ry Harris-Foulkes estimate = -454.68480818 Ry estimated scf accuracy < 0.19930738 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-04, avg # of iterations = 2.2 total cpu time spent up to now is 62.3 secs total energy = -454.63005728 Ry Harris-Foulkes estimate = -454.64331905 Ry estimated scf accuracy < 0.02875302 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-05, avg # of iterations = 3.9 total cpu time spent up to now is 76.3 secs total energy = -454.63649285 Ry Harris-Foulkes estimate = -454.63712481 Ry estimated scf accuracy < 0.00145029 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-06, avg # of iterations = 4.4 total cpu time spent up to now is 91.9 secs total energy = -454.63683164 Ry Harris-Foulkes estimate = -454.63685561 Ry estimated scf accuracy < 0.00005879 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.00E-08, avg # of iterations = 2.0 total cpu time spent up to now is 104.1 secs total energy = -454.63684691 Ry Harris-Foulkes estimate = -454.63684703 Ry estimated scf accuracy < 0.00000196 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-09, avg # of iterations = 3.1 total cpu time spent up to now is 118.0 secs total energy = -454.63684758 Ry Harris-Foulkes estimate = -454.63684784 Ry estimated scf accuracy < 0.00000069 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.18E-10, avg # of iterations = 2.0 total cpu time spent up to now is 129.3 secs total energy = -454.63684775 Ry Harris-Foulkes estimate = -454.63684775 Ry estimated scf accuracy < 0.00000005 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.53E-11, avg # of iterations = 3.1 total cpu time spent up to now is 142.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13277 PWs) bands (ev): -48.2054 -48.2054 -48.2007 -48.2007 -21.2441 -21.2441 -21.2189 -21.2189 -20.9709 -20.9709 -20.9439 -20.9439 -20.2608 -20.2608 -20.2370 -20.2370 -20.0930 -20.0930 -20.0841 -20.0841 -20.0584 -20.0584 -20.0239 -20.0239 -15.6943 -15.6943 -15.6556 -15.6556 -14.4290 -14.4290 -14.2691 -14.2691 -9.1629 -9.1629 -9.1151 -9.1151 -8.9883 -8.9883 -8.9405 -8.9405 -8.4313 -8.4313 -8.3632 -8.3632 -5.9737 -5.9737 -5.8816 -5.8816 -5.1190 -5.1190 -4.2703 -4.2703 -3.5594 -3.5594 -3.3745 -3.3745 -2.9085 -2.9085 -2.7540 -2.7540 -1.6459 -1.6459 -1.2853 -1.2853 -0.8588 -0.8588 -0.6206 -0.6206 -0.3354 -0.3354 -0.2240 -0.2240 -0.1586 -0.1586 -0.1143 -0.1143 -0.0953 -0.0953 0.1403 0.1403 0.1552 0.1552 0.5066 0.5066 5.5890 5.5890 6.1835 6.1835 6.3983 6.3983 6.7046 6.7046 6.9977 6.9977 9.0958 9.0958 9.3696 9.3696 9.5021 9.5021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.2180 ( 13278 PWs) bands (ev): -48.2047 -48.2047 -48.2014 -48.2014 -21.2398 -21.2398 -21.2219 -21.2219 -20.9676 -20.9676 -20.9484 -20.9484 -20.2565 -20.2565 -20.2397 -20.2397 -20.0897 -20.0897 -20.0834 -20.0834 -20.0572 -20.0572 -20.0311 -20.0311 -15.6886 -15.6886 -15.6613 -15.6613 -14.4064 -14.4064 -14.2933 -14.2933 -9.1591 -9.1591 -9.1257 -9.1257 -8.9810 -8.9810 -8.9472 -8.9472 -8.4223 -8.4223 -8.3741 -8.3741 -5.9719 -5.9719 -5.9148 -5.9148 -4.9652 -4.9652 -4.3722 -4.3722 -3.5279 -3.5279 -3.3977 -3.3977 -2.8946 -2.8946 -2.7868 -2.7868 -1.5874 -1.5874 -1.3358 -1.3358 -0.8006 -0.8006 -0.5021 -0.5021 -0.4581 -0.4581 -0.2134 -0.2134 -0.1684 -0.1684 -0.0887 -0.0887 -0.0316 -0.0316 0.1219 0.1219 0.1383 0.1383 0.3400 0.3400 5.7016 5.7016 6.1817 6.1817 6.2720 6.2720 6.5101 6.5101 7.2550 7.2550 8.8532 8.8532 9.3482 9.3482 9.6312 9.6312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.4360 ( 13324 PWs) bands (ev): -48.2031 -48.2031 -48.2031 -48.2031 -21.2302 -21.2302 -21.2302 -21.2302 -20.9586 -20.9586 -20.9586 -20.9586 -20.2473 -20.2473 -20.2473 -20.2473 -20.0849 -20.0849 -20.0849 -20.0849 -20.0470 -20.0470 -20.0470 -20.0470 -15.6750 -15.6750 -15.6750 -15.6750 -14.3507 -14.3507 -14.3507 -14.3507 -9.1459 -9.1459 -9.1459 -9.1459 -8.9639 -8.9639 -8.9639 -8.9639 -8.3992 -8.3992 -8.3992 -8.3992 -5.9565 -5.9565 -5.9565 -5.9565 -4.6452 -4.6452 -4.6452 -4.6452 -3.4588 -3.4588 -3.4588 -3.4588 -2.8500 -2.8500 -2.8500 -2.8500 -1.4580 -1.4580 -1.4580 -1.4580 -0.6486 -0.6486 -0.6486 -0.6486 -0.2143 -0.2143 -0.2143 -0.2143 -0.1913 -0.1913 -0.1913 -0.1913 0.0650 0.0650 0.0650 0.0650 0.1295 0.1295 0.1295 0.1295 5.9801 5.9801 5.9801 5.9801 6.2642 6.2642 6.2642 6.2642 7.9351 7.9351 7.9351 7.9351 9.7839 9.7839 9.7839 9.7839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.2396-0.0000 ( 13283 PWs) bands (ev): -48.2054 -48.2054 -48.2007 -48.2007 -21.2375 -21.2375 -21.2059 -21.2059 -20.9908 -20.9908 -20.9457 -20.9457 -20.2626 -20.2626 -20.2330 -20.2330 -20.0946 -20.0946 -20.0841 -20.0841 -20.0565 -20.0565 -20.0240 -20.0240 -15.7049 -15.7049 -15.6547 -15.6547 -14.4237 -14.4237 -14.2697 -14.2697 -9.1855 -9.1855 -9.1498 -9.1498 -8.9576 -8.9576 -8.8993 -8.8993 -8.4750 -8.4750 -8.3871 -8.3871 -5.8837 -5.8837 -5.8207 -5.8207 -5.0965 -5.0965 -4.2689 -4.2689 -3.5006 -3.5006 -3.3435 -3.3435 -2.8314 -2.8314 -2.6935 -2.6935 -1.7540 -1.7540 -1.2862 -1.2862 -0.8014 -0.8014 -0.6079 -0.6079 -0.5150 -0.5150 -0.3481 -0.3481 -0.3415 -0.3415 -0.2347 -0.2347 -0.0392 -0.0392 0.0425 0.0425 0.1830 0.1830 0.5059 0.5059 5.5353 5.5353 6.2820 6.2820 6.3968 6.3968 6.7277 6.7277 7.3379 7.3379 8.9906 8.9906 9.2963 9.2963 9.7225 9.7225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.2396 0.2180 ( 13309 PWs) bands (ev): -48.2047 -48.2047 -48.2014 -48.2014 -21.2324 -21.2324 -21.2100 -21.2100 -20.9847 -20.9847 -20.9527 -20.9527 -20.2578 -20.2578 -20.2365 -20.2365 -20.0910 -20.0910 -20.0824 -20.0824 -20.0562 -20.0562 -20.0314 -20.0314 -15.6976 -15.6976 -15.6621 -15.6621 -14.4019 -14.4019 -14.2931 -14.2931 -9.1836 -9.1836 -9.1587 -9.1587 -8.9490 -8.9490 -8.9079 -8.9079 -8.4629 -8.4629 -8.4008 -8.4008 -5.8852 -5.8852 -5.8478 -5.8478 -4.9471 -4.9471 -4.3682 -4.3682 -3.4753 -3.4753 -3.3646 -3.3646 -2.8169 -2.8169 -2.7206 -2.7206 -1.6817 -1.6817 -1.3526 -1.3526 -0.7665 -0.7665 -0.5504 -0.5504 -0.4939 -0.4939 -0.4162 -0.4162 -0.3562 -0.3562 -0.1300 -0.1300 -0.0342 -0.0342 0.0246 0.0246 0.1672 0.1672 0.3416 0.3416 5.6544 5.6544 6.2609 6.2609 6.2691 6.2691 6.5342 6.5342 7.5918 7.5918 9.1092 9.1092 9.3134 9.3134 9.5385 9.5385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.2396-0.4360 ( 13326 PWs) bands (ev): -48.2031 -48.2031 -48.2031 -48.2031 -21.2209 -21.2209 -21.2206 -21.2206 -20.9697 -20.9697 -20.9687 -20.9687 -20.2489 -20.2489 -20.2440 -20.2440 -20.0872 -20.0872 -20.0809 -20.0809 -20.0484 -20.0484 -20.0464 -20.0464 -15.6799 -15.6799 -15.6798 -15.6798 -14.3483 -14.3483 -14.3483 -14.3483 -9.1746 -9.1746 -9.1746 -9.1746 -8.9286 -8.9286 -8.9283 -8.9283 -8.4328 -8.4328 -8.4326 -8.4326 -5.8786 -5.8786 -5.8785 -5.8785 -4.6349 -4.6349 -4.6349 -4.6349 -3.4180 -3.4180 -3.4177 -3.4177 -2.7749 -2.7749 -2.7748 -2.7748 -1.5144 -1.5144 -1.5143 -1.5143 -0.6738 -0.6738 -0.6735 -0.6735 -0.4021 -0.4021 -0.4020 -0.4020 -0.1815 -0.1815 -0.1813 -0.1813 -0.0307 -0.0307 -0.0303 -0.0303 0.1519 0.1519 0.1524 0.1524 5.9496 5.9496 5.9496 5.9496 6.3185 6.3185 6.3187 6.3187 8.2406 8.2406 8.2410 8.2410 9.8224 9.8224 9.8232 9.8232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4792 0.0000 ( 13228 PWs) bands (ev): -48.2054 -48.2054 -48.2007 -48.2007 -21.2306 -21.2306 -21.1904 -21.1904 -21.0130 -21.0130 -20.9477 -20.9477 -20.2648 -20.2648 -20.2292 -20.2292 -20.0963 -20.0963 -20.0842 -20.0842 -20.0541 -20.0541 -20.0239 -20.0239 -15.7154 -15.7154 -15.6538 -15.6538 -14.4185 -14.4185 -14.2704 -14.2704 -9.2052 -9.2052 -9.1768 -9.1768 -8.9263 -8.9263 -8.8651 -8.8651 -8.5205 -8.5205 -8.4108 -8.4108 -5.7939 -5.7939 -5.7598 -5.7598 -5.0734 -5.0734 -4.2674 -4.2674 -3.4420 -3.4420 -3.3127 -3.3127 -2.7247 -2.7247 -2.6209 -2.6209 -1.8510 -1.8510 -1.2871 -1.2871 -0.8382 -0.8382 -0.7462 -0.7462 -0.6047 -0.6047 -0.5465 -0.5465 -0.3476 -0.3476 -0.2984 -0.2984 -0.0342 -0.0342 -0.0253 -0.0253 0.1886 0.1886 0.5053 0.5053 5.4897 5.4897 6.3724 6.3724 6.3954 6.3954 6.7508 6.7508 7.8559 7.8559 8.4419 8.4419 9.5787 9.5787 10.2669 10.2669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4792 0.2180 ( 13312 PWs) bands (ev): -48.2047 -48.2047 -48.2014 -48.2014 -21.2248 -21.2248 -21.1963 -21.1963 -21.0035 -21.0035 -20.9574 -20.9574 -20.2589 -20.2589 -20.2338 -20.2338 -20.0913 -20.0913 -20.0826 -20.0826 -20.0547 -20.0547 -20.0318 -20.0318 -15.7064 -15.7064 -15.6629 -15.6629 -14.3975 -14.3975 -14.2929 -14.2929 -9.2045 -9.2045 -9.1848 -9.1848 -8.9176 -8.9176 -8.8743 -8.8743 -8.5050 -8.5050 -8.4274 -8.4274 -5.7985 -5.7985 -5.7809 -5.7809 -4.9287 -4.9287 -4.3642 -4.3642 -3.4229 -3.4229 -3.3316 -3.3316 -2.7100 -2.7100 -2.6367 -2.6367 -1.7789 -1.7789 -1.3910 -1.3910 -0.7823 -0.7823 -0.7363 -0.7363 -0.5575 -0.5575 -0.4814 -0.4814 -0.4780 -0.4780 -0.1828 -0.1828 -0.0479 -0.0479 -0.0239 -0.0239 0.1728 0.1728 0.3424 0.3424 5.6125 5.6125 6.2498 6.2498 6.3495 6.3495 6.5561 6.5561 8.0899 8.0899 8.8057 8.8057 9.5786 9.5786 9.7633 9.7633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4792-0.4360 ( 13292 PWs) bands (ev): -48.2031 -48.2031 -48.2031 -48.2031 -21.2105 -21.2105 -21.2105 -21.2105 -20.9806 -20.9806 -20.9806 -20.9806 -20.2456 -20.2456 -20.2456 -20.2456 -20.0832 -20.0832 -20.0832 -20.0832 -20.0476 -20.0476 -20.0476 -20.0476 -15.6847 -15.6847 -15.6847 -15.6847 -14.3459 -14.3459 -14.3459 -14.3459 -9.1983 -9.1983 -9.1983 -9.1983 -8.8962 -8.8962 -8.8962 -8.8962 -8.4668 -8.4668 -8.4668 -8.4668 -5.8004 -5.8004 -5.8004 -5.8004 -4.6246 -4.6246 -4.6246 -4.6246 -3.3771 -3.3771 -3.3771 -3.3771 -2.6739 -2.6739 -2.6739 -2.6739 -1.5965 -1.5965 -1.5965 -1.5965 -0.7256 -0.7256 -0.7256 -0.7256 -0.5639 -0.5639 -0.5639 -0.5639 -0.1783 -0.1783 -0.1783 -0.1783 -0.0942 -0.0942 -0.0942 -0.0942 0.1570 0.1570 0.1570 0.1570 5.9201 5.9201 5.9201 5.9201 6.3668 6.3668 6.3668 6.3668 8.7219 8.7219 8.7219 8.7219 9.4616 9.4616 9.4616 9.4616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 13330 PWs) bands (ev): -48.2055 -48.2055 -48.2007 -48.2007 -21.2552 -21.2552 -21.1984 -21.1984 -20.9762 -20.9762 -20.9462 -20.9462 -20.2608 -20.2608 -20.2371 -20.2371 -20.0931 -20.0931 -20.0842 -20.0842 -20.0581 -20.0581 -20.0238 -20.0238 -15.6906 -15.6906 -15.6570 -15.6570 -14.4389 -14.4389 -14.2987 -14.2987 -9.0965 -9.0965 -9.0576 -9.0576 -9.0446 -9.0446 -8.9969 -8.9969 -8.3717 -8.3717 -8.3071 -8.3071 -5.9491 -5.9491 -5.8723 -5.8723 -5.0643 -5.0643 -4.3394 -4.3394 -3.6122 -3.6122 -3.4302 -3.4302 -2.9083 -2.9083 -2.7716 -2.7716 -1.6299 -1.6299 -1.3154 -1.3154 -0.8279 -0.8279 -0.5327 -0.5327 -0.3690 -0.3690 -0.2128 -0.2128 -0.1687 -0.1687 -0.1643 -0.1643 -0.0847 -0.0847 0.0343 0.0343 0.1359 0.1359 0.4037 0.4037 5.6435 5.6435 6.2389 6.2389 6.3013 6.3013 6.7443 6.7443 7.1652 7.1652 8.8847 8.8847 9.6283 9.6283 9.6852 9.6852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.2180 ( 13298 PWs) bands (ev): -48.2048 -48.2048 -48.2014 -48.2014 -21.2467 -21.2467 -21.2065 -21.2065 -20.9722 -20.9722 -20.9508 -20.9508 -20.2564 -20.2564 -20.2396 -20.2396 -20.0898 -20.0898 -20.0834 -20.0834 -20.0568 -20.0568 -20.0309 -20.0309 -15.6856 -15.6856 -15.6619 -15.6619 -14.4192 -14.4192 -14.3201 -14.3201 -9.0937 -9.0937 -9.0665 -9.0665 -9.0377 -9.0377 -9.0040 -9.0040 -8.3628 -8.3628 -8.3172 -8.3172 -5.9482 -5.9482 -5.9002 -5.9002 -4.9261 -4.9261 -4.4180 -4.4180 -3.5863 -3.5863 -3.4574 -3.4574 -2.8930 -2.8930 -2.7956 -2.7956 -1.5797 -1.5797 -1.3591 -1.3591 -0.7733 -0.7733 -0.4668 -0.4668 -0.4531 -0.4531 -0.2028 -0.2028 -0.1585 -0.1585 -0.1528 -0.1528 -0.0337 -0.0337 0.0167 0.0167 0.1141 0.1141 0.2563 0.2563 5.7317 5.7317 6.1948 6.1948 6.2384 6.2384 6.5650 6.5650 7.4311 7.4311 9.0222 9.0222 9.1903 9.1903 9.8603 9.8603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.4360 ( 13292 PWs) bands (ev): -48.2031 -48.2031 -48.2031 -48.2031 -21.2264 -21.2264 -21.2264 -21.2264 -20.9617 -20.9617 -20.9617 -20.9617 -20.2471 -20.2471 -20.2471 -20.2471 -20.0848 -20.0848 -20.0848 -20.0848 -20.0465 -20.0465 -20.0465 -20.0465 -15.6738 -15.6738 -15.6738 -15.6738 -14.3705 -14.3705 -14.3705 -14.3705 -9.0831 -9.0831 -9.0831 -9.0831 -9.0209 -9.0209 -9.0209 -9.0209 -8.3406 -8.3406 -8.3406 -8.3406 -5.9359 -5.9359 -5.9359 -5.9359 -4.6441 -4.6441 -4.6441 -4.6441 -3.5226 -3.5226 -3.5226 -3.5226 -2.8487 -2.8487 -2.8487 -2.8487 -1.4662 -1.4662 -1.4662 -1.4662 -0.6338 -0.6338 -0.6338 -0.6338 -0.2452 -0.2452 -0.2452 -0.2452 -0.1787 -0.1787 -0.1787 -0.1787 0.0436 0.0436 0.0436 0.0436 0.0537 0.0537 0.0537 0.0537 5.9543 5.9543 5.9543 5.9543 6.3282 6.3282 6.3282 6.3282 8.1139 8.1139 8.1139 8.1139 9.8037 9.8037 9.8037 9.8037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2396-0.0000 ( 13306 PWs) bands (ev): -48.2054 -48.2054 -48.2007 -48.2007 -21.2483 -21.2483 -21.1895 -21.1895 -20.9910 -20.9910 -20.9485 -20.9485 -20.2628 -20.2628 -20.2329 -20.2329 -20.0947 -20.0947 -20.0842 -20.0842 -20.0565 -20.0565 -20.0238 -20.0238 -15.7022 -15.7022 -15.6568 -15.6568 -14.4349 -14.4349 -14.3007 -14.3007 -9.1267 -9.1267 -9.1131 -9.1131 -8.9587 -8.9587 -8.9218 -8.9218 -8.4348 -8.4348 -8.3603 -8.3603 -5.8652 -5.8652 -5.8136 -5.8136 -5.0433 -5.0433 -4.3362 -4.3362 -3.5557 -3.5557 -3.3914 -3.3914 -2.8763 -2.8763 -2.7613 -2.7613 -1.7190 -1.7190 -1.3207 -1.3207 -0.7867 -0.7867 -0.5300 -0.5300 -0.5177 -0.5177 -0.3674 -0.3674 -0.3638 -0.3638 -0.1767 -0.1767 -0.0787 -0.0787 0.0914 0.0914 0.1247 0.1247 0.4001 0.4001 5.6015 5.6015 6.2901 6.2901 6.3521 6.3521 6.7699 6.7699 7.4414 7.4414 8.9234 8.9234 9.2961 9.2961 9.9011 9.9011 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2396 0.2180 ( 13298 PWs) bands (ev): -48.2048 -48.2048 -48.2014 -48.2014 -21.2396 -21.2396 -21.1980 -21.1980 -20.9850 -20.9850 -20.9548 -20.9548 -20.2577 -20.2577 -20.2364 -20.2364 -20.0909 -20.0909 -20.0824 -20.0824 -20.0561 -20.0561 -20.0312 -20.0312 -15.6956 -15.6956 -15.6635 -15.6635 -14.4161 -14.4161 -14.3212 -14.3212 -9.1267 -9.1267 -9.1171 -9.1171 -8.9545 -8.9545 -8.9282 -8.9282 -8.4246 -8.4246 -8.3719 -8.3719 -5.8673 -5.8673 -5.8365 -5.8365 -4.9091 -4.9091 -4.4132 -4.4132 -3.5327 -3.5327 -3.4166 -3.4166 -2.8628 -2.8628 -2.7806 -2.7806 -1.6547 -1.6547 -1.3719 -1.3719 -0.7592 -0.7592 -0.5650 -0.5650 -0.4514 -0.4514 -0.4049 -0.4049 -0.3549 -0.3549 -0.1104 -0.1104 -0.0725 -0.0725 0.0697 0.0697 0.1076 0.1076 0.2601 0.2601 5.6949 5.6949 6.1831 6.1831 6.3363 6.3363 6.5947 6.5947 7.6975 7.6975 9.1451 9.1451 9.3432 9.3432 9.5510 9.5510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2396-0.4360 ( 13306 PWs) bands (ev): -48.2031 -48.2031 -48.2031 -48.2031 -21.2188 -21.2188 -21.2187 -21.2187 -20.9704 -20.9704 -20.9698 -20.9698 -20.2484 -20.2484 -20.2442 -20.2442 -20.0869 -20.0869 -20.0810 -20.0810 -20.0481 -20.0481 -20.0461 -20.0461 -15.6796 -15.6796 -15.6795 -15.6795 -14.3695 -14.3695 -14.3695 -14.3695 -9.1240 -9.1240 -9.1239 -9.1239 -8.9424 -8.9424 -8.9424 -8.9424 -8.3990 -8.3990 -8.3990 -8.3990 -5.8627 -5.8627 -5.8626 -5.8626 -4.6343 -4.6343 -4.6343 -4.6343 -3.4758 -3.4758 -3.4757 -3.4757 -2.8247 -2.8247 -2.8244 -2.8244 -1.5072 -1.5072 -1.5071 -1.5071 -0.6758 -0.6758 -0.6757 -0.6757 -0.3979 -0.3979 -0.3978 -0.3978 -0.1982 -0.1982 -0.1980 -0.1980 -0.0188 -0.0188 -0.0185 -0.0185 0.1129 0.1129 0.1130 0.1130 5.9299 5.9299 5.9300 5.9300 6.3911 6.3911 6.3913 6.3913 8.3470 8.3470 8.3471 8.3471 9.9322 9.9322 9.9332 9.9332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4792 0.0000 ( 13274 PWs) bands (ev): -48.2054 -48.2054 -48.2007 -48.2007 -21.2409 -21.2409 -21.1797 -21.1797 -21.0068 -21.0068 -20.9509 -20.9509 -20.2651 -20.2651 -20.2290 -20.2290 -20.0965 -20.0965 -20.0842 -20.0842 -20.0543 -20.0543 -20.0238 -20.0238 -15.7139 -15.7139 -15.6564 -15.6564 -14.4311 -14.4311 -14.3026 -14.3026 -9.1422 -9.1422 -9.1320 -9.1320 -8.8993 -8.8993 -8.8505 -8.8505 -8.5123 -8.5123 -8.4179 -8.4179 -5.7807 -5.7807 -5.7543 -5.7543 -5.0217 -5.0217 -4.3330 -4.3330 -3.4914 -3.4914 -3.3478 -3.3478 -2.8402 -2.8402 -2.7536 -2.7536 -1.8021 -1.8021 -1.3234 -1.3234 -0.7853 -0.7853 -0.7529 -0.7529 -0.5352 -0.5352 -0.5301 -0.5301 -0.3643 -0.3643 -0.2260 -0.2260 -0.0273 -0.0273 0.0323 0.0323 0.1549 0.1549 0.3964 0.3964 5.5662 5.5662 6.2953 6.2953 6.4420 6.4420 6.7955 6.7955 7.8176 7.8176 8.5916 8.5916 9.5397 9.5397 9.5751 9.5751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4792 0.2180 ( 13294 PWs) bands (ev): -48.2047 -48.2047 -48.2014 -48.2014 -21.2321 -21.2321 -21.1888 -21.1888 -20.9987 -20.9987 -20.9591 -20.9591 -20.2590 -20.2590 -20.2335 -20.2335 -20.0913 -20.0913 -20.0824 -20.0824 -20.0549 -20.0549 -20.0316 -20.0316 -15.7055 -15.7055 -15.6649 -15.6649 -14.4131 -14.4131 -14.3222 -14.3222 -9.1433 -9.1433 -9.1362 -9.1362 -8.8930 -8.8930 -8.8584 -8.8584 -8.4991 -8.4991 -8.4324 -8.4324 -5.7858 -5.7858 -5.7719 -5.7719 -4.8918 -4.8918 -4.4085 -4.4085 -3.4717 -3.4717 -3.3704 -3.3704 -2.8286 -2.8286 -2.7660 -2.7660 -1.7327 -1.7327 -1.3956 -1.3956 -0.7561 -0.7561 -0.7497 -0.7497 -0.5436 -0.5436 -0.4476 -0.4476 -0.4416 -0.4416 -0.1443 -0.1443 -0.0250 -0.0250 0.0112 0.0112 0.1333 0.1333 0.2622 0.2622 5.6623 5.6623 6.1745 6.1745 6.4269 6.4269 6.6226 6.6226 8.0481 8.0481 8.9482 8.9482 9.3720 9.3720 9.8028 9.8028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4792-0.4360 ( 13324 PWs) bands (ev): -48.2031 -48.2031 -48.2031 -48.2031 -21.2106 -21.2106 -21.2106 -21.2106 -20.9789 -20.9789 -20.9789 -20.9789 -20.2455 -20.2455 -20.2455 -20.2455 -20.0831 -20.0831 -20.0831 -20.0831 -20.0477 -20.0477 -20.0477 -20.0477 -15.6852 -15.6852 -15.6852 -15.6852 -14.3685 -14.3685 -14.3685 -14.3685 -9.1424 -9.1424 -9.1424 -9.1424 -8.8765 -8.8765 -8.8765 -8.8765 -8.4663 -8.4663 -8.4663 -8.4663 -5.7886 -5.7886 -5.7886 -5.7886 -4.6244 -4.6244 -4.6244 -4.6244 -3.4225 -3.4225 -3.4225 -3.4225 -2.7978 -2.7978 -2.7978 -2.7978 -1.5650 -1.5650 -1.5650 -1.5650 -0.7369 -0.7369 -0.7369 -0.7369 -0.5284 -0.5284 -0.5284 -0.5284 -0.1976 -0.1976 -0.1976 -0.1976 -0.0499 -0.0499 -0.0499 -0.0499 0.1301 0.1301 0.1301 0.1301 5.9067 5.9067 5.9067 5.9067 6.4502 6.4502 6.4502 6.4502 8.6576 8.6576 8.6576 8.6576 9.6152 9.6152 9.6152 9.6152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000-0.0000 ( 13290 PWs) bands (ev): -48.2055 -48.2055 -48.2007 -48.2007 -21.2622 -21.2622 -21.1763 -21.1763 -20.9763 -20.9763 -20.9583 -20.9583 -20.2606 -20.2606 -20.2370 -20.2370 -20.0932 -20.0932 -20.0842 -20.0842 -20.0575 -20.0575 -20.0235 -20.0235 -15.6833 -15.6833 -15.6605 -15.6605 -14.4511 -14.4511 -14.3491 -14.3491 -9.1172 -9.1172 -9.0743 -9.0743 -8.9873 -8.9873 -8.9648 -8.9648 -8.2905 -8.2905 -8.2332 -8.2332 -5.8983 -5.8983 -5.8486 -5.8486 -4.9441 -4.9441 -4.4827 -4.4827 -3.7347 -3.7347 -3.5788 -3.5788 -2.8572 -2.8572 -2.7677 -2.7677 -1.5999 -1.5999 -1.3613 -1.3613 -0.7649 -0.7649 -0.4362 -0.4362 -0.3471 -0.3471 -0.2623 -0.2623 -0.1982 -0.1982 -0.1827 -0.1827 -0.1682 -0.1682 -0.0350 -0.0350 0.1264 0.1264 0.1886 0.1886 5.7920 5.7920 6.0863 6.0863 6.3253 6.3253 6.8078 6.8078 7.5649 7.5649 8.4105 8.4105 9.9430 9.9430 10.0616 10.1047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000 0.2180 ( 13323 PWs) bands (ev): -48.2048 -48.2048 -48.2014 -48.2014 -21.2501 -21.2501 -21.1894 -21.1894 -20.9735 -20.9735 -20.9608 -20.9608 -20.2563 -20.2563 -20.2395 -20.2395 -20.0900 -20.0900 -20.0834 -20.0834 -20.0561 -20.0561 -20.0304 -20.0304 -15.6800 -15.6800 -15.6638 -15.6638 -14.4371 -14.4371 -14.3650 -14.3650 -9.1114 -9.1114 -9.0811 -9.0811 -8.9862 -8.9862 -8.9706 -8.9706 -8.2824 -8.2824 -8.2419 -8.2419 -5.8988 -5.8988 -5.8672 -5.8672 -4.8409 -4.8409 -4.5189 -4.5189 -3.7145 -3.7145 -3.6063 -3.6063 -2.8452 -2.8452 -2.7789 -2.7789 -1.5653 -1.5653 -1.3953 -1.3953 -0.7196 -0.7196 -0.4929 -0.4929 -0.3633 -0.3633 -0.2120 -0.2120 -0.1919 -0.1919 -0.1811 -0.1811 -0.1538 -0.1538 -0.0221 -0.0221 0.0787 0.0787 0.0971 0.0971 5.8225 5.8225 6.0300 6.0300 6.3261 6.3261 6.6527 6.6527 7.8646 7.8646 8.6998 8.6998 9.4805 9.4805 10.1123 10.1124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000-0.4360 ( 13326 PWs) bands (ev): -48.2031 -48.2031 -48.2031 -48.2031 -21.2201 -21.2201 -21.2201 -21.2201 -20.9670 -20.9670 -20.9670 -20.9670 -20.2470 -20.2470 -20.2470 -20.2470 -20.0849 -20.0849 -20.0849 -20.0849 -20.0457 -20.0457 -20.0457 -20.0457 -15.6719 -15.6719 -15.6719 -15.6719 -14.4021 -14.4021 -14.4021 -14.4021 -9.0967 -9.0967 -9.0967 -9.0967 -8.9807 -8.9807 -8.9807 -8.9807 -8.2624 -8.2624 -8.2624 -8.2624 -5.8916 -5.8916 -5.8916 -5.8916 -4.6466 -4.6466 -4.6466 -4.6466 -3.6643 -3.6643 -3.6643 -3.6643 -2.8118 -2.8118 -2.8118 -2.8118 -1.4802 -1.4802 -1.4802 -1.4802 -0.6099 -0.6099 -0.6099 -0.6099 -0.2990 -0.2990 -0.2990 -0.2990 -0.1550 -0.1550 -0.1550 -0.1550 -0.0872 -0.0872 -0.0872 -0.0872 0.0307 0.0307 0.0307 0.0307 5.9137 5.9137 5.9137 5.9137 6.4283 6.4283 6.4283 6.4283 8.5799 8.5799 8.5799 8.5799 9.3832 9.3832 9.3832 9.3832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.2396-0.0000 ( 13311 PWs) bands (ev): -48.2054 -48.2054 -48.2007 -48.2007 -21.2573 -21.2573 -21.1720 -21.1720 -20.9851 -20.9851 -20.9585 -20.9585 -20.2629 -20.2629 -20.2327 -20.2327 -20.0948 -20.0948 -20.0843 -20.0843 -20.0564 -20.0564 -20.0235 -20.0235 -15.6973 -15.6973 -15.6608 -15.6608 -14.4492 -14.4492 -14.3532 -14.3532 -9.0982 -9.0982 -9.0611 -9.0611 -8.9253 -8.9253 -8.9053 -8.9053 -8.3774 -8.3774 -8.3201 -8.3201 -5.8261 -5.8261 -5.7966 -5.7966 -4.9264 -4.9264 -4.4758 -4.4758 -3.6658 -3.6658 -3.5079 -3.5079 -2.9309 -2.9309 -2.8527 -2.8527 -1.6462 -1.6462 -1.3882 -1.3882 -0.7640 -0.7640 -0.5221 -0.5221 -0.4140 -0.4140 -0.3822 -0.3822 -0.3501 -0.3501 -0.0905 -0.0905 -0.0792 -0.0792 0.0208 0.0208 0.1347 0.1347 0.1784 0.1784 5.7810 5.7810 6.0636 6.0636 6.4463 6.4463 6.8375 6.8375 7.6665 7.6665 8.5485 8.5485 9.4566 9.4566 9.6964 9.6964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.2396 0.2180 ( 13316 PWs) bands (ev): -48.2048 -48.2048 -48.2014 -48.2014 -21.2453 -21.2453 -21.1850 -21.1850 -20.9811 -20.9811 -20.9623 -20.9623 -20.2577 -20.2577 -20.2363 -20.2363 -20.0909 -20.0909 -20.0824 -20.0824 -20.0560 -20.0560 -20.0308 -20.0308 -15.6919 -15.6919 -15.6661 -15.6661 -14.4361 -14.4361 -14.3682 -14.3682 -9.0937 -9.0937 -9.0675 -9.0675 -8.9240 -8.9240 -8.9101 -8.9101 -8.3694 -8.3694 -8.3290 -8.3290 -5.8292 -5.8292 -5.8116 -5.8116 -4.8262 -4.8262 -4.5114 -4.5114 -3.6455 -3.6455 -3.5353 -3.5353 -2.9203 -2.9203 -2.8618 -2.8618 -1.6000 -1.6000 -1.4119 -1.4119 -0.7472 -0.7472 -0.5742 -0.5742 -0.4203 -0.4203 -0.3811 -0.3811 -0.3176 -0.3176 -0.0749 -0.0749 -0.0484 -0.0484 -0.0087 -0.0087 0.0938 0.0938 0.1075 0.1075 5.8111 5.8111 6.0104 6.0104 6.4388 6.4388 6.6915 6.6915 7.9430 7.9430 8.7885 8.7885 9.5471 9.5471 9.6771 9.6771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.2396-0.4360 ( 13298 PWs) bands (ev): -48.2031 -48.2031 -48.2031 -48.2031 -21.2156 -21.2156 -21.2155 -21.2155 -20.9716 -20.9716 -20.9715 -20.9715 -20.2477 -20.2477 -20.2445 -20.2445 -20.0865 -20.0865 -20.0812 -20.0812 -20.0478 -20.0478 -20.0456 -20.0456 -15.6790 -15.6790 -15.6789 -15.6789 -14.4031 -14.4031 -14.4031 -14.4031 -9.0817 -9.0817 -9.0814 -9.0814 -8.9191 -8.9191 -8.9185 -8.9185 -8.3498 -8.3498 -8.3495 -8.3495 -5.8287 -5.8287 -5.8285 -5.8285 -4.6368 -4.6368 -4.6368 -4.6368 -3.5942 -3.5942 -3.5939 -3.5939 -2.8909 -2.8909 -2.8900 -2.8900 -1.4957 -1.4957 -1.4957 -1.4957 -0.6760 -0.6760 -0.6759 -0.6759 -0.3982 -0.3982 -0.3977 -0.3977 -0.2115 -0.2115 -0.2111 -0.2111 -0.0039 -0.0039 -0.0016 -0.0016 0.0507 0.0507 0.0538 0.0538 5.8991 5.8991 5.8992 5.8992 6.5055 6.5055 6.5057 6.5057 8.5872 8.5872 8.5875 8.5875 9.5465 9.5465 9.5473 9.5473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.4792 0.0000 ( 13278 PWs) bands (ev): -48.2054 -48.2054 -48.2007 -48.2007 -21.2524 -21.2524 -21.1674 -21.1674 -20.9943 -20.9943 -20.9585 -20.9585 -20.2654 -20.2654 -20.2286 -20.2286 -20.0967 -20.0967 -20.0842 -20.0842 -20.0545 -20.0545 -20.0234 -20.0234 -15.7112 -15.7112 -15.6610 -15.6610 -14.4475 -14.4475 -14.3573 -14.3573 -9.0823 -9.0823 -9.0472 -9.0472 -8.8368 -8.8368 -8.8118 -8.8118 -8.4954 -8.4954 -8.4331 -8.4331 -5.7523 -5.7523 -5.7430 -5.7430 -4.9083 -4.9083 -4.4687 -4.4687 -3.5680 -3.5680 -3.4004 -3.4004 -3.0422 -3.0422 -2.9685 -2.9685 -1.6925 -1.6925 -1.4137 -1.4137 -0.7647 -0.7647 -0.7135 -0.7135 -0.5158 -0.5158 -0.3889 -0.3889 -0.3551 -0.3551 -0.0957 -0.0957 -0.0163 -0.0163 0.1001 0.1001 0.1342 0.1342 0.1675 0.1675 5.7706 5.7706 6.0544 6.0544 6.5532 6.5532 6.8675 6.8675 7.7373 7.7373 8.9044 8.9044 8.9111 8.9111 9.4395 9.4395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.4792 0.2180 ( 13286 PWs) bands (ev): -48.2047 -48.2047 -48.2014 -48.2014 -21.2404 -21.2404 -21.1804 -21.1804 -20.9890 -20.9890 -20.9637 -20.9637 -20.2592 -20.2592 -20.2331 -20.2331 -20.0913 -20.0913 -20.0822 -20.0822 -20.0551 -20.0551 -20.0313 -20.0313 -15.7038 -15.7038 -15.6683 -15.6683 -14.4352 -14.4352 -14.3714 -14.3714 -9.0787 -9.0787 -9.0538 -9.0538 -8.8343 -8.8343 -8.8167 -8.8167 -8.4869 -8.4869 -8.4429 -8.4429 -5.7585 -5.7585 -5.7538 -5.7538 -4.8113 -4.8113 -4.5038 -4.5038 -3.5469 -3.5469 -3.4288 -3.4288 -3.0322 -3.0322 -2.9764 -2.9764 -1.6375 -1.6375 -1.4317 -1.4317 -0.7725 -0.7725 -0.7190 -0.7190 -0.5116 -0.5116 -0.4264 -0.4264 -0.3403 -0.3403 -0.0524 -0.0524 -0.0256 -0.0256 0.0447 0.0447 0.1054 0.1054 0.1323 0.1323 5.7997 5.7997 5.9983 5.9983 6.5509 6.5509 6.7305 6.7305 7.9606 7.9606 8.9004 8.9004 9.2656 9.2656 9.6830 9.6830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.4792-0.4360 ( 13320 PWs) bands (ev): -48.2031 -48.2031 -48.2031 -48.2031 -21.2108 -21.2108 -21.2108 -21.2108 -20.9763 -20.9763 -20.9763 -20.9763 -20.2453 -20.2453 -20.2453 -20.2453 -20.0829 -20.0829 -20.0829 -20.0829 -20.0477 -20.0477 -20.0477 -20.0477 -15.6861 -15.6861 -15.6861 -15.6861 -14.4042 -14.4042 -14.4042 -14.4042 -9.0677 -9.0677 -9.0677 -9.0677 -8.8267 -8.8267 -8.8267 -8.8267 -8.4656 -8.4656 -8.4656 -8.4656 -5.7639 -5.7639 -5.7639 -5.7639 -4.6270 -4.6270 -4.6270 -4.6270 -3.4914 -3.4914 -3.4914 -3.4914 -3.0033 -3.0033 -3.0033 -3.0033 -1.5175 -1.5175 -1.5175 -1.5175 -0.7501 -0.7501 -0.7501 -0.7501 -0.4849 -0.4849 -0.4849 -0.4849 -0.2278 -0.2278 -0.2278 -0.2278 0.0319 0.0319 0.0319 0.0319 0.0909 0.0909 0.0909 0.0909 5.8862 5.8862 5.8862 5.8862 6.5856 6.5856 6.5856 6.5856 8.5044 8.5044 8.5044 8.5044 9.9723 9.9723 9.9723 9.9723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 2.9783 ev ! total energy = -454.63684776 Ry Harris-Foulkes estimate = -454.63684776 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -340.42589625 Ry hartree contribution = 200.30723583 Ry xc contribution = -105.11711644 Ry ewald contribution = -209.40107090 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file NaH3CN4O.save init_run : 4.82s CPU 5.00s WALL ( 1 calls) electrons : 134.38s CPU 135.82s WALL ( 1 calls) Called by init_run: wfcinit : 4.04s CPU 4.16s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 119.38s CPU 120.57s WALL ( 10 calls) sum_band : 14.63s CPU 14.84s WALL ( 10 calls) v_of_rho : 0.05s CPU 0.06s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.05s CPU 0.05s WALL ( 11 calls) newd : 0.22s CPU 0.22s WALL ( 11 calls) mix_rho : 0.07s CPU 0.07s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.23s WALL ( 567 calls) cegterg : 116.69s CPU 117.72s WALL ( 270 calls) Called by sum_band: sum_band:bec : 0.42s CPU 0.40s WALL ( 270 calls) addusdens : 0.17s CPU 0.18s WALL ( 10 calls) Called by *egterg: h_psi : 74.16s CPU 75.09s WALL ( 1146 calls) s_psi : 2.99s CPU 3.01s WALL ( 1146 calls) g_psi : 0.12s CPU 0.11s WALL ( 849 calls) cdiaghg : 29.27s CPU 29.36s WALL ( 1119 calls) cegterg:over : 5.28s CPU 5.27s WALL ( 849 calls) cegterg:upda : 3.62s CPU 3.63s WALL ( 849 calls) cegterg:last : 1.27s CPU 1.29s WALL ( 270 calls) cdiaghg:chol : 1.16s CPU 1.16s WALL ( 1119 calls) cdiaghg:inve : 0.92s CPU 0.87s WALL ( 1119 calls) cdiaghg:para : 1.82s CPU 1.95s WALL ( 2238 calls) Called by h_psi: h_psi:vloc : 67.11s CPU 67.96s WALL ( 1146 calls) h_psi:vnl : 6.89s CPU 6.94s WALL ( 1146 calls) add_vuspsi : 2.78s CPU 2.81s WALL ( 1146 calls) General routines calbec : 5.45s CPU 5.53s WALL ( 1416 calls) fft : 0.17s CPU 0.18s WALL ( 325 calls) ffts : 0.05s CPU 0.04s WALL ( 84 calls) fftw : 77.10s CPU 78.26s WALL ( 357420 calls) interpolate : 0.09s CPU 0.08s WALL ( 84 calls) Parallel routines fft_scatter : 55.64s CPU 56.81s WALL ( 357829 calls) PWSCF : 2m29.29s CPU 2m33.92s WALL This run was terminated on: 6:11:11 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=