Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 8:10 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 file Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 23 14 4 1471 655 106 Max 24 15 5 1488 674 117 Sum 859 511 151 53283 24005 3993 bravais-lattice index = 14 lattice parameter (alat) = 6.1775 a.u. unit-cell volume = 533.7903 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 42.00 number of Kohn-Sham states= 50 kinetic-energy cutoff = 48.0000 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)= 6.177514 celldm(2)= 1.000000 celldm(3)= 2.614561 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 2.614561 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.382473 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Nb 13.00 92.90640 Nb( 1.00) C 4.00 12.01070 C( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 31 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.1274911), wk = 0.0082305 k( 3) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1283001 0.1274911), wk = 0.0246914 k( 5) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2566001 0.1274911), wk = 0.0246914 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3849002 0.1274911), wk = 0.0246914 k( 9) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.5132002 0.1274911), wk = 0.0246914 k( 11) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1924501 0.1274911), wk = 0.0493827 k( 13) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.3207501 0.1274911), wk = 0.0493827 k( 15) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.4490502 0.1274911), wk = 0.0493827 k( 17) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.5773503 0.1274911), wk = 0.0493827 k( 19) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.3849002 0.1274911), wk = 0.0493827 k( 21) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.5132002 0.1274911), wk = 0.0493827 k( 23) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.5773503 0.1274911), wk = 0.0164609 k( 25) = ( 0.0000000 0.1283001 -0.1274911), wk = 0.0246914 k( 26) = ( 0.0000000 0.2566001 -0.1274911), wk = 0.0246914 k( 27) = ( 0.0000000 0.3849002 -0.1274911), wk = 0.0246914 k( 28) = ( 0.0000000 0.5132002 -0.1274911), wk = 0.0246914 k( 29) = ( -0.1111111 0.3207501 -0.1274911), wk = 0.0493827 k( 30) = ( -0.1111111 0.4490502 -0.1274911), wk = 0.0493827 k( 31) = ( -0.2222222 0.5132002 -0.1274911), wk = 0.0493827 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0082305 k( 3) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0246914 k( 5) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0246914 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0246914 k( 9) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0246914 k( 11) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0493827 k( 13) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0493827 k( 15) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0493827 k( 17) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.4444444 0.3333333), wk = 0.0493827 k( 19) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.2222222 0.3333333), wk = 0.0493827 k( 21) = ( 0.2222222 0.3333333 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0493827 k( 23) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0164609 k( 25) = ( 0.0000000 0.1111111 -0.3333333), wk = 0.0246914 k( 26) = ( 0.0000000 0.2222222 -0.3333333), wk = 0.0246914 k( 27) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0246914 k( 28) = ( 0.0000000 0.4444444 -0.3333333), wk = 0.0246914 k( 29) = ( -0.1111111 0.3333333 -0.3333333), wk = 0.0493827 k( 30) = ( -0.1111111 0.4444444 -0.3333333), wk = 0.0493827 k( 31) = ( -0.2222222 0.5555556 -0.3333333), wk = 0.0493827 Dense grid: 53283 G-vectors FFT dimensions: ( 36, 36, 96) Smooth grid: 24005 G-vectors FFT dimensions: ( 27, 27, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 176, 50) NL pseudopotentials 0.20 Mb ( 88, 150) Each V/rho on FFT grid 0.06 Mb ( 3888) Each G-vector array 0.01 Mb ( 1473) G-vector shells 0.01 Mb ( 680) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.54 Mb ( 176, 200) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.23 Mb ( 150, 2, 50) Arrays for rho mixing 0.47 Mb ( 3888, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 41.99724, renormalised to 42.00000 Starting wfc are 76 randomized atomic wfcs total cpu time spent up to now is 3.5 secs per-process dynamical memory: 37.7 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 5.8 secs total energy = -290.15307645 Ry Harris-Foulkes estimate = -290.94465083 Ry estimated scf accuracy < 0.99670625 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-03, avg # of iterations = 4.1 total cpu time spent up to now is 9.3 secs total energy = -289.66680915 Ry Harris-Foulkes estimate = -291.77589433 Ry estimated scf accuracy < 6.55656836 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-03, avg # of iterations = 3.9 total cpu time spent up to now is 12.7 secs total energy = -290.49757331 Ry Harris-Foulkes estimate = -290.93144204 Ry estimated scf accuracy < 2.03061090 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-03, avg # of iterations = 2.9 total cpu time spent up to now is 15.2 secs total energy = -290.72994170 Ry Harris-Foulkes estimate = -290.73594347 Ry estimated scf accuracy < 0.02803329 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-05, avg # of iterations = 3.2 total cpu time spent up to now is 17.9 secs total energy = -290.73324299 Ry Harris-Foulkes estimate = -290.73494245 Ry estimated scf accuracy < 0.00530912 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-05, avg # of iterations = 3.7 total cpu time spent up to now is 20.6 secs total energy = -290.73430476 Ry Harris-Foulkes estimate = -290.73468360 Ry estimated scf accuracy < 0.00134443 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-06, avg # of iterations = 3.5 total cpu time spent up to now is 23.1 secs total energy = -290.73437258 Ry Harris-Foulkes estimate = -290.73441991 Ry estimated scf accuracy < 0.00020863 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.97E-07, avg # of iterations = 3.9 total cpu time spent up to now is 25.8 secs total energy = -290.73440825 Ry Harris-Foulkes estimate = -290.73440846 Ry estimated scf accuracy < 0.00000118 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-09, avg # of iterations = 4.4 total cpu time spent up to now is 29.3 secs total energy = -290.73440892 Ry Harris-Foulkes estimate = -290.73440927 Ry estimated scf accuracy < 0.00000114 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-09, avg # of iterations = 2.5 total cpu time spent up to now is 31.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2999 PWs) bands (ev): -42.9709 -42.9709 -42.8930 -42.8930 -20.5059 -20.5059 -20.2979 -20.2979 -18.5344 -18.5344 -18.2268 -18.2268 -18.1768 -18.1768 -18.1517 -18.1517 -1.4635 -1.4635 -0.6945 -0.6945 1.2577 1.2577 6.3713 6.3713 8.0354 8.0354 8.0592 8.0592 8.1263 8.1263 10.4895 10.4895 10.5061 10.5061 11.7442 11.7442 11.8188 11.8188 11.8475 11.8475 12.1569 12.1569 12.5507 12.5507 12.6284 12.6284 13.9474 13.9474 13.9515 13.9515 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 0.0569 0.0569 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1275 ( 2994 PWs) bands (ev): -42.9708 -42.9708 -42.8930 -42.8930 -20.5059 -20.5059 -20.2979 -20.2979 -18.5344 -18.5344 -18.2268 -18.2268 -18.1768 -18.1768 -18.1517 -18.1517 -1.3116 -1.3116 -0.9371 -0.9371 1.4087 1.4087 5.9899 5.9899 8.0315 8.0315 8.0551 8.0551 9.0096 9.0096 10.5230 10.5230 10.5410 10.5410 10.5498 10.5498 11.8402 11.8402 11.8634 11.8634 12.4412 12.4412 12.5224 12.5224 12.6894 12.6894 13.9500 13.9500 13.9529 13.9529 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 0.9947 0.9947 0.3257 0.3257 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 2982 PWs) bands (ev): -42.9632 -42.9632 -42.8896 -42.8896 -20.5133 -20.5133 -20.3208 -20.3208 -18.5371 -18.5371 -18.2749 -18.2749 -18.1964 -18.1964 -18.1663 -18.1663 -1.2875 -1.2875 -0.5831 -0.5831 1.2801 1.2801 6.6181 6.6181 7.3758 7.3758 8.1527 8.1527 8.8482 8.8482 9.7804 9.7804 10.5058 10.5058 10.9115 10.9115 11.3444 11.3444 11.6748 11.6748 11.9081 11.9081 12.9142 12.9142 12.9644 12.9644 13.9884 13.9884 14.2568 14.2568 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.1275 ( 2989 PWs) bands (ev): -42.9633 -42.9633 -42.8896 -42.8896 -20.5133 -20.5133 -20.3208 -20.3208 -18.5370 -18.5370 -18.2749 -18.2749 -18.1964 -18.1964 -18.1663 -18.1663 -1.1487 -1.1487 -0.7986 -0.7986 1.3995 1.3995 6.2343 6.2343 7.7274 7.7274 8.1479 8.1479 9.1779 9.1779 9.8401 9.8401 10.5572 10.5572 10.6948 10.6948 11.0372 11.0372 11.3271 11.3271 12.0485 12.0485 12.8274 12.8274 13.2247 13.2247 13.9953 13.9953 14.2623 14.2623 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0000 ( 2978 PWs) bands (ev): -42.9435 -42.9435 -42.8817 -42.8817 -20.5336 -20.5336 -20.3820 -20.3820 -18.5470 -18.5470 -18.3729 -18.3729 -18.2843 -18.2843 -18.1755 -18.1755 -0.8279 -0.8279 -0.2998 -0.2998 1.3387 1.3387 6.9315 6.9315 7.3707 7.3707 8.3301 8.3301 8.7566 8.7566 8.9016 8.9016 9.7147 9.7147 10.3225 10.3225 10.8846 10.8846 11.1367 11.1367 11.4322 11.4322 13.2029 13.2029 13.4261 13.4261 14.1502 14.1502 14.9896 14.9897 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.1275 ( 2994 PWs) bands (ev): -42.9436 -42.9436 -42.8819 -42.8819 -20.5336 -20.5336 -20.3820 -20.3820 -18.5470 -18.5470 -18.3729 -18.3729 -18.2843 -18.2843 -18.1755 -18.1755 -0.7368 -0.7368 -0.4310 -0.4310 1.3918 1.3918 6.7368 6.7368 7.6192 7.6192 8.3232 8.3232 8.4118 8.4118 9.2643 9.2643 9.9264 9.9264 10.4166 10.4166 10.5914 10.5914 11.0326 11.0326 11.3514 11.3514 13.1338 13.1338 13.3985 13.3985 14.1960 14.1960 14.9957 14.9957 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 2994 PWs) bands (ev): -42.9194 -42.9194 -42.8747 -42.8747 -20.5573 -20.5573 -20.4593 -20.4593 -18.5696 -18.5696 -18.4796 -18.4796 -18.3514 -18.3514 -18.1955 -18.1955 -0.2818 -0.2818 -0.0068 -0.0068 1.5004 1.5004 6.7493 6.7493 7.7607 7.7607 7.8844 7.8844 8.3132 8.3132 8.5653 8.5653 9.0244 9.0244 10.2756 10.2756 10.4188 10.4188 10.9058 10.9058 11.1124 11.1124 13.8064 13.8064 13.8769 13.8769 14.5748 14.5748 15.0318 15.0318 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1275 ( 3001 PWs) bands (ev): -42.9195 -42.9195 -42.8748 -42.8748 -20.5573 -20.5573 -20.4593 -20.4593 -18.5696 -18.5696 -18.4796 -18.4796 -18.3514 -18.3514 -18.1955 -18.1955 -0.2957 -0.2957 0.0146 0.0146 1.4885 1.4885 6.8177 6.8177 7.6674 7.6674 7.7937 7.7937 8.3110 8.3110 8.4934 8.4934 9.4273 9.4273 10.2840 10.2840 10.4304 10.4304 10.6758 10.6758 11.0838 11.0838 13.7857 13.7857 13.8404 13.8405 14.3158 14.3159 15.1759 15.1759 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0000 ( 3014 PWs) bands (ev): -42.9012 -42.9012 -42.8728 -42.8728 -20.5676 -20.5676 -20.5196 -20.5196 -18.5866 -18.5866 -18.5587 -18.5587 -18.3691 -18.3691 -18.2136 -18.2136 0.0738 0.0738 0.1355 0.1355 1.7865 1.7865 6.1763 6.1763 7.2785 7.2785 7.9531 7.9531 8.1928 8.1928 8.5002 8.5002 9.0146 9.0146 10.3088 10.3088 10.3678 10.3678 10.5590 10.5590 11.1598 11.1598 13.9521 13.9521 14.4403 14.4403 15.1172 15.1172 15.2569 15.2569 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.1275 ( 3007 PWs) bands (ev): -42.9011 -42.9011 -42.8727 -42.8727 -20.5676 -20.5676 -20.5196 -20.5196 -18.5866 -18.5866 -18.5587 -18.5587 -18.3691 -18.3691 -18.2135 -18.2135 -0.0406 -0.0406 0.2754 0.2754 1.7538 1.7538 6.1091 6.1091 7.4159 7.4159 8.0004 8.0004 8.2061 8.2061 8.4316 8.4316 9.0531 9.0531 10.1970 10.1970 10.2769 10.2769 10.5449 10.5449 11.2990 11.2990 13.9283 13.9283 14.4454 14.4454 15.0767 15.0768 15.1446 15.1446 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 2995 PWs) bands (ev): -42.9497 -42.9497 -42.8842 -42.8842 -20.5272 -20.5272 -20.3627 -20.3627 -18.5427 -18.5427 -18.3454 -18.3454 -18.2571 -18.2571 -18.1746 -18.1746 -0.9692 -0.9692 -0.3826 -0.3826 1.3160 1.3160 7.0587 7.0587 7.1031 7.1031 8.2574 8.2574 9.0603 9.0603 9.1131 9.1131 9.8615 9.8615 10.4966 10.4966 10.7032 10.7032 11.1661 11.1661 12.0138 12.0138 12.6935 12.6935 13.5041 13.5041 14.3373 14.3373 14.6316 14.6316 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.1275 ( 2989 PWs) bands (ev): -42.9496 -42.9496 -42.8841 -42.8841 -20.5272 -20.5272 -20.3627 -20.3627 -18.5426 -18.5426 -18.3454 -18.3454 -18.2571 -18.2571 -18.1746 -18.1746 -0.8687 -0.8687 -0.5309 -0.5309 1.3798 1.3798 6.7028 6.7028 7.5204 7.5204 8.1914 8.1914 8.7742 8.7742 9.6010 9.6010 9.9340 9.9340 10.3537 10.3537 10.6227 10.6227 11.0561 11.0561 12.0772 12.0772 12.3855 12.3855 13.8474 13.8474 14.3531 14.3531 14.6242 14.6243 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0000 ( 2988 PWs) bands (ev): -42.9277 -42.9277 -42.8766 -42.8766 -20.5493 -20.5493 -20.4314 -20.4314 -18.5571 -18.5571 -18.4437 -18.4437 -18.3335 -18.3335 -18.1965 -18.1965 -0.4637 -0.4637 -0.0735 -0.0735 1.4011 1.4011 7.0224 7.0224 7.6962 7.6962 8.1700 8.1700 8.3251 8.3251 8.5479 8.5479 9.3365 9.3365 10.0547 10.0547 10.2852 10.2852 10.6229 10.6229 11.9250 11.9250 12.9442 12.9442 14.0881 14.0881 14.5381 14.5381 14.8518 14.8519 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.1275 ( 3004 PWs) bands (ev): -42.9278 -42.9278 -42.8768 -42.8768 -20.5493 -20.5493 -20.4314 -20.4314 -18.5571 -18.5571 -18.4437 -18.4437 -18.3335 -18.3335 -18.1965 -18.1965 -0.4297 -0.4297 -0.1188 -0.1188 1.4130 1.4130 7.0782 7.0782 7.7312 7.7312 7.8006 7.8006 8.4859 8.4859 8.6016 8.6016 9.6836 9.6836 9.8398 9.8398 10.2803 10.2803 10.7237 10.7237 11.7183 11.7183 12.7195 12.7195 14.2843 14.2843 14.5914 14.5914 14.9425 14.9425 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0000 ( 2994 PWs) bands (ev): -42.9058 -42.9058 -42.8726 -42.8726 -20.5659 -20.5659 -20.4997 -20.4997 -18.5848 -18.5848 -18.5253 -18.5253 -18.3726 -18.3726 -18.2227 -18.2227 -0.0058 -0.0058 0.1568 0.1568 1.6232 1.6232 6.6430 6.6430 7.4128 7.4128 7.9500 7.9500 8.2589 8.2589 8.6430 8.6430 8.9416 8.9416 9.7886 9.7886 9.9175 9.9175 10.5483 10.5483 11.6790 11.6790 13.6994 13.6994 14.2966 14.2966 14.8479 14.8479 15.2552 15.2552 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.1275 ( 2995 PWs) bands (ev): -42.9057 -42.9057 -42.8727 -42.8727 -20.5659 -20.5659 -20.4997 -20.4997 -18.5848 -18.5848 -18.5253 -18.5253 -18.3726 -18.3726 -18.2227 -18.2227 -0.0629 -0.0629 0.2305 0.2305 1.6025 1.6025 6.6137 6.6137 7.5781 7.5781 7.7329 7.7329 8.3226 8.3226 8.5340 8.5340 9.2548 9.2548 9.6690 9.6690 9.9101 9.9101 10.5573 10.5573 11.5904 11.5904 13.5797 13.5797 14.4406 14.4406 14.8745 14.8745 15.2276 15.2276 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.0000 ( 3016 PWs) bands (ev): -42.8955 -42.8955 -42.8730 -42.8730 -20.5671 -20.5671 -20.5334 -20.5334 -18.6008 -18.6008 -18.5571 -18.5571 -18.3781 -18.3781 -18.2357 -18.2357 0.1839 0.1839 0.2129 0.2129 1.8001 1.8001 6.2497 6.2497 7.2006 7.2006 8.0486 8.0486 8.2891 8.2891 8.4686 8.4686 9.0317 9.0317 9.7172 9.7172 9.8732 9.8732 10.5410 10.5410 11.5410 11.5410 14.2678 14.2678 14.3643 14.3643 14.9096 14.9096 15.4502 15.4504 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.1275 ( 3009 PWs) bands (ev): -42.8954 -42.8954 -42.8730 -42.8730 -20.5671 -20.5671 -20.5334 -20.5334 -18.6008 -18.6008 -18.5571 -18.5571 -18.3781 -18.3781 -18.2357 -18.2357 0.0846 0.0846 0.3265 0.3265 1.7845 1.7845 6.1495 6.1495 7.3466 7.3466 8.1372 8.1372 8.3387 8.3387 8.4530 8.4530 8.8237 8.8237 9.7647 9.7647 9.9845 9.9845 10.3563 10.3563 11.6612 11.6612 14.2297 14.2297 14.3202 14.3202 14.8232 14.8232 15.5189 15.5189 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 2993 PWs) bands (ev): -42.9076 -42.9076 -42.8726 -42.8726 -20.5644 -20.5644 -20.4903 -20.4903 -18.5804 -18.5804 -18.5087 -18.5087 -18.3755 -18.3755 -18.2360 -18.2360 -0.0430 -0.0430 0.2043 0.2043 1.5194 1.5194 7.1422 7.1422 7.6290 7.6290 7.6993 7.6993 8.2943 8.2943 8.6656 8.6656 8.8854 8.8854 9.4987 9.4987 9.6331 9.6331 10.3621 10.3621 12.5747 12.5747 12.7280 12.7280 14.1567 14.1567 14.9434 14.9434 15.4400 15.4400 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 0.0102 0.0102 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.1275 ( 3003 PWs) bands (ev): -42.9076 -42.9076 -42.8728 -42.8728 -20.5644 -20.5644 -20.4903 -20.4903 -18.5804 -18.5804 -18.5088 -18.5088 -18.3755 -18.3755 -18.2360 -18.2360 -0.0478 -0.0478 0.2099 0.2099 1.5196 1.5196 7.0978 7.0978 7.4751 7.4751 7.9427 7.9427 8.2452 8.2452 8.4933 8.4933 9.0594 9.0594 9.5633 9.5633 9.8044 9.8044 10.2286 10.2286 12.3130 12.3130 12.6982 12.6982 14.4995 14.4995 14.9274 14.9274 15.2039 15.2040 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.0000 ( 3005 PWs) bands (ev): -42.8911 -42.8911 -42.8736 -42.8736 -20.5675 -20.5675 -20.5353 -20.5353 -18.6157 -18.6157 -18.5341 -18.5341 -18.3897 -18.3897 -18.2713 -18.2713 0.2565 0.2565 0.3515 0.3515 1.6751 1.6751 6.8117 6.8117 7.3202 7.3202 8.0051 8.0051 8.2372 8.2372 8.5140 8.5140 9.0248 9.0248 9.1169 9.1169 9.3406 9.3406 10.1510 10.1510 12.3386 12.3386 13.5165 13.5165 14.5019 14.5019 14.6275 14.6275 15.3050 15.3050 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.1275 ( 3003 PWs) bands (ev): -42.8912 -42.8912 -42.8735 -42.8735 -20.5675 -20.5675 -20.5353 -20.5353 -18.6158 -18.6158 -18.5341 -18.5341 -18.3896 -18.3896 -18.2713 -18.2713 0.2217 0.2217 0.3904 0.3904 1.6711 1.6711 6.7459 6.7459 7.4932 7.4932 7.8651 7.8651 8.2426 8.2426 8.5198 8.5198 8.8596 8.8596 9.2361 9.2361 9.5466 9.5466 10.0099 10.0099 12.3776 12.3776 13.5454 13.5454 14.5280 14.5280 14.7319 14.7320 15.0604 15.0609 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 3003 PWs) bands (ev): -42.8796 -42.8796 -42.8796 -42.8796 -20.5593 -20.5593 -20.5565 -20.5565 -18.6326 -18.6326 -18.5306 -18.5306 -18.3911 -18.3911 -18.3005 -18.3005 0.3945 0.3945 0.4206 0.4206 1.6661 1.6661 7.3005 7.3005 7.3531 7.3531 7.5751 7.5751 7.9381 7.9381 8.8065 8.8065 8.8560 8.8560 8.9025 8.9025 9.5824 9.5824 9.6009 9.6009 13.1119 13.1119 13.4984 13.4984 13.5262 13.5262 14.9715 14.9715 15.0392 15.0392 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1275 ( 3000 PWs) bands (ev): -42.8796 -42.8796 -42.8796 -42.8796 -20.5593 -20.5593 -20.5565 -20.5565 -18.6326 -18.6326 -18.5306 -18.5306 -18.3911 -18.3911 -18.3005 -18.3005 0.3941 0.3941 0.4201 0.4201 1.6663 1.6663 7.3170 7.3170 7.3791 7.3791 7.6320 7.6320 7.8846 7.8846 8.7493 8.7493 8.7717 8.7717 8.8647 8.8647 9.6317 9.6317 9.6684 9.6684 13.3929 13.3929 13.4773 13.4773 13.5015 13.5015 15.0383 15.0384 15.1087 15.1087 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.1275 ( 2989 PWs) bands (ev): -42.9633 -42.9633 -42.8897 -42.8897 -20.5133 -20.5133 -20.3208 -20.3208 -18.5371 -18.5371 -18.2749 -18.2749 -18.1964 -18.1964 -18.1663 -18.1663 -1.1531 -1.1531 -0.7920 -0.7920 1.3943 1.3943 6.2566 6.2566 7.7439 7.7439 8.1486 8.1486 9.0185 9.0185 9.9221 9.9221 10.5647 10.5647 10.7399 10.7399 11.0861 11.0861 11.3019 11.3019 11.9677 11.9677 12.8670 12.8670 13.3389 13.3389 14.0045 14.0045 14.2640 14.2640 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.1275 ( 2994 PWs) bands (ev): -42.9437 -42.9437 -42.8818 -42.8818 -20.5336 -20.5336 -20.3820 -20.3820 -18.5470 -18.5470 -18.3729 -18.3729 -18.2843 -18.2843 -18.1756 -18.1756 -0.7594 -0.7594 -0.3961 -0.3961 1.3681 1.3681 6.9790 6.9790 7.4438 7.4438 8.2887 8.2887 8.3351 8.3351 9.1231 9.1231 9.9927 9.9927 10.3307 10.3307 10.9147 10.9147 11.1030 11.1030 11.1502 11.1502 13.1559 13.1559 13.8797 13.8797 14.1766 14.1766 14.6972 14.6973 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1275 ( 3001 PWs) bands (ev): -42.9195 -42.9195 -42.8748 -42.8748 -20.5573 -20.5573 -20.4593 -20.4593 -18.5696 -18.5696 -18.4796 -18.4796 -18.3514 -18.3514 -18.1956 -18.1956 -0.3001 -0.3001 0.0243 0.0243 1.4787 1.4787 6.7954 6.7954 7.6932 7.6932 8.0364 8.0364 8.2847 8.2847 8.3380 8.3380 9.2529 9.2529 10.1707 10.1707 10.4324 10.4324 10.8069 10.8069 11.2378 11.2378 13.7839 13.7839 13.9343 13.9343 14.3716 14.3716 15.1052 15.1052 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.1275 ( 3007 PWs) bands (ev): -42.9011 -42.9011 -42.8727 -42.8727 -20.5676 -20.5676 -20.5196 -20.5196 -18.5866 -18.5866 -18.5587 -18.5587 -18.3691 -18.3691 -18.2136 -18.2136 -0.0143 -0.0143 0.2384 0.2384 1.7713 1.7713 6.0516 6.0516 7.3353 7.3353 8.2097 8.2097 8.4703 8.4703 8.5171 8.5171 8.6237 8.6237 10.1530 10.1530 10.1720 10.1720 10.6581 10.6581 11.3677 11.3677 13.8942 13.8942 14.4379 14.4379 15.0354 15.0354 15.0904 15.0904 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.3208-0.1275 ( 3004 PWs) bands (ev): -42.9278 -42.9278 -42.8768 -42.8768 -20.5493 -20.5493 -20.4314 -20.4314 -18.5571 -18.5571 -18.4437 -18.4437 -18.3335 -18.3335 -18.1965 -18.1965 -0.4405 -0.4405 -0.1009 -0.1009 1.4006 1.4006 7.2493 7.2493 7.5441 7.5441 7.8707 7.8707 8.4236 8.4236 8.5669 8.5669 9.4932 9.4932 10.0428 10.0428 10.4163 10.4163 10.5998 10.5998 11.7333 11.7333 12.8292 12.8292 14.3080 14.3080 14.5357 14.5357 15.1209 15.1210 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.4491-0.1275 ( 2995 PWs) bands (ev): -42.9058 -42.9058 -42.8726 -42.8726 -20.5659 -20.5659 -20.4997 -20.4997 -18.5848 -18.5848 -18.5253 -18.5253 -18.3726 -18.3726 -18.2228 -18.2228 -0.0393 -0.0393 0.1984 0.1984 1.6144 1.6144 6.5421 6.5421 7.4602 7.4602 8.1256 8.1256 8.3112 8.3112 8.5194 8.5194 8.9104 8.9104 9.8104 9.8104 10.1036 10.1036 10.3231 10.3231 11.7184 11.7184 13.5712 13.5712 14.2728 14.2728 14.7922 14.7922 15.3979 15.3979 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222 0.5132-0.1275 ( 3003 PWs) bands (ev): -42.8912 -42.8912 -42.8735 -42.8735 -20.5675 -20.5675 -20.5353 -20.5353 -18.6157 -18.6157 -18.5341 -18.5341 -18.3896 -18.3896 -18.2713 -18.2713 0.2433 0.2433 0.3642 0.3642 1.6774 1.6774 6.7533 6.7533 7.3677 7.3677 8.0704 8.0704 8.1729 8.1729 8.5079 8.5079 8.8262 8.8262 9.3256 9.3256 9.6212 9.6212 9.8544 9.8544 12.4758 12.4758 13.4244 13.4244 14.5163 14.5163 14.6235 14.6235 15.2712 15.2712 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 0.9369 0.9369 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.5125 ev ! total energy = -290.73440907 Ry Harris-Foulkes estimate = -290.73440907 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -139.62726835 Ry hartree contribution = 88.99679457 Ry xc contribution = -51.99693437 Ry ewald contribution = -188.10696198 Ry smearing contrib. (-TS) = -0.00003895 Ry convergence has been achieved in 10 iterations Writing output data file Nb2CS2.save init_run : 1.14s CPU 1.21s WALL ( 1 calls) electrons : 27.39s CPU 28.11s WALL ( 1 calls) Called by init_run: wfcinit : 0.88s CPU 0.91s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 22.60s CPU 23.20s WALL ( 10 calls) sum_band : 4.00s CPU 4.06s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.03s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.03s CPU 0.03s WALL ( 11 calls) newd : 0.79s CPU 0.79s WALL ( 11 calls) mix_rho : 0.02s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.06s WALL ( 651 calls) cegterg : 21.55s CPU 21.87s WALL ( 310 calls) Called by sum_band: sum_band:bec : 1.37s CPU 1.32s WALL ( 310 calls) addusdens : 0.43s CPU 0.43s WALL ( 10 calls) Called by *egterg: h_psi : 11.99s CPU 12.25s WALL ( 1398 calls) s_psi : 1.07s CPU 1.10s WALL ( 1398 calls) g_psi : 0.04s CPU 0.03s WALL ( 1057 calls) cdiaghg : 7.26s CPU 7.27s WALL ( 1367 calls) cegterg:over : 0.68s CPU 0.66s WALL ( 1057 calls) cegterg:upda : 0.44s CPU 0.52s WALL ( 1057 calls) cegterg:last : 0.19s CPU 0.19s WALL ( 310 calls) cdiaghg:chol : 0.38s CPU 0.41s WALL ( 1367 calls) cdiaghg:inve : 0.24s CPU 0.25s WALL ( 1367 calls) cdiaghg:para : 0.40s CPU 0.41s WALL ( 2734 calls) Called by h_psi: h_psi:vloc : 9.41s CPU 9.77s WALL ( 1398 calls) h_psi:vnl : 2.54s CPU 2.45s WALL ( 1398 calls) add_vuspsi : 1.36s CPU 1.29s WALL ( 1398 calls) General routines calbec : 1.53s CPU 1.49s WALL ( 1708 calls) fft : 0.08s CPU 0.08s WALL ( 325 calls) ffts : 0.01s CPU 0.01s WALL ( 84 calls) fftw : 10.33s CPU 10.84s WALL ( 205540 calls) interpolate : 0.02s CPU 0.03s WALL ( 84 calls) Parallel routines fft_scatter : 4.98s CPU 5.18s WALL ( 205949 calls) PWSCF : 31.76s CPU 33.62s WALL This run was terminated on: 17: 8:43 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=