Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 20:29:20 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 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 31 22 6 1119 668 106 Max 32 23 7 1126 681 111 Sum 1127 807 239 40375 24279 3911 bravais-lattice index = 14 lattice parameter (alat) = 6.6989 a.u. unit-cell volume = 659.6837 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 236.0000 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)= 6.698890 celldm(2)= 1.342295 celldm(3)= 1.634856 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 1.342295 0.000000 ) a(3) = ( 0.000000 0.000000 1.634856 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.744993 -0.000000 ) b(3) = ( 0.000000 0.000000 0.611675 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 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 Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) Ni 10.00 58.69340 Ni( 1.00) 4 Sym. Ops., with inversion, found (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 ) ( 0 -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 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0071429 k( 2) = ( 0.0000000 0.0000000 0.1529187), wk = 0.0142857 k( 3) = ( 0.0000000 0.0000000 -0.3058374), wk = 0.0071429 k( 4) = ( 0.0000000 0.1489986 -0.0000000), wk = 0.0142857 k( 5) = ( 0.0000000 0.1489986 0.1529187), wk = 0.0142857 k( 6) = ( 0.0000000 0.1489986 -0.3058374), wk = 0.0142857 k( 7) = ( 0.0000000 0.2979972 -0.0000000), wk = 0.0142857 k( 8) = ( 0.0000000 0.2979972 0.1529187), wk = 0.0142857 k( 9) = ( 0.0000000 0.2979972 -0.3058374), wk = 0.0142857 k( 10) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0142857 k( 11) = ( 0.1428571 -0.0000000 0.1529187), wk = 0.0285714 k( 12) = ( 0.1428571 -0.0000000 -0.3058374), wk = 0.0142857 k( 13) = ( 0.1428571 0.1489986 -0.0000000), wk = 0.0285714 k( 14) = ( 0.1428571 0.1489986 0.1529187), wk = 0.0285714 k( 15) = ( 0.1428571 0.1489986 -0.3058374), wk = 0.0285714 k( 16) = ( 0.1428571 0.2979972 -0.0000000), wk = 0.0285714 k( 17) = ( 0.1428571 0.2979972 0.1529187), wk = 0.0285714 k( 18) = ( 0.1428571 0.2979972 -0.3058374), wk = 0.0285714 k( 19) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0142857 k( 20) = ( 0.2857143 -0.0000000 0.1529187), wk = 0.0285714 k( 21) = ( 0.2857143 -0.0000000 -0.3058374), wk = 0.0142857 k( 22) = ( 0.2857143 0.1489986 -0.0000000), wk = 0.0285714 k( 23) = ( 0.2857143 0.1489986 0.1529187), wk = 0.0285714 k( 24) = ( 0.2857143 0.1489986 -0.3058374), wk = 0.0285714 k( 25) = ( 0.2857143 0.2979972 -0.0000000), wk = 0.0285714 k( 26) = ( 0.2857143 0.2979972 0.1529187), wk = 0.0285714 k( 27) = ( 0.2857143 0.2979972 -0.3058374), wk = 0.0285714 k( 28) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0142857 k( 29) = ( 0.4285714 -0.0000000 0.1529187), wk = 0.0285714 k( 30) = ( 0.4285714 -0.0000000 -0.3058374), wk = 0.0142857 k( 31) = ( 0.4285714 0.1489986 -0.0000000), wk = 0.0285714 k( 32) = ( 0.4285714 0.1489986 0.1529187), wk = 0.0285714 k( 33) = ( 0.4285714 0.1489986 -0.3058374), wk = 0.0285714 k( 34) = ( 0.4285714 0.2979972 -0.0000000), wk = 0.0285714 k( 35) = ( 0.4285714 0.2979972 0.1529187), wk = 0.0285714 k( 36) = ( 0.4285714 0.2979972 -0.3058374), wk = 0.0285714 k( 37) = ( 0.0000000 0.1489986 -0.1529187), wk = 0.0142857 k( 38) = ( 0.0000000 0.2979972 -0.1529187), wk = 0.0142857 k( 39) = ( -0.1428571 0.1489986 -0.1529187), wk = 0.0285714 k( 40) = ( -0.1428571 0.2979972 -0.1529187), wk = 0.0285714 k( 41) = ( -0.2857143 0.1489986 -0.1529187), wk = 0.0285714 k( 42) = ( -0.2857143 0.2979972 -0.1529187), wk = 0.0285714 k( 43) = ( -0.4285714 0.1489986 -0.1529187), wk = 0.0285714 k( 44) = ( -0.4285714 0.2979972 -0.1529187), wk = 0.0285714 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0071429 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0142857 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0071429 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0142857 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0142857 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0142857 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0142857 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0142857 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0142857 k( 10) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0142857 k( 11) = ( 0.1428571 0.0000000 0.2500000), wk = 0.0285714 k( 12) = ( 0.1428571 0.0000000 -0.5000000), wk = 0.0142857 k( 13) = ( 0.1428571 0.2000000 -0.0000000), wk = 0.0285714 k( 14) = ( 0.1428571 0.2000000 0.2500000), wk = 0.0285714 k( 15) = ( 0.1428571 0.2000000 -0.5000000), wk = 0.0285714 k( 16) = ( 0.1428571 0.4000000 -0.0000000), wk = 0.0285714 k( 17) = ( 0.1428571 0.4000000 0.2500000), wk = 0.0285714 k( 18) = ( 0.1428571 0.4000000 -0.5000000), wk = 0.0285714 k( 19) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0142857 k( 20) = ( 0.2857143 0.0000000 0.2500000), wk = 0.0285714 k( 21) = ( 0.2857143 0.0000000 -0.5000000), wk = 0.0142857 k( 22) = ( 0.2857143 0.2000000 0.0000000), wk = 0.0285714 k( 23) = ( 0.2857143 0.2000000 0.2500000), wk = 0.0285714 k( 24) = ( 0.2857143 0.2000000 -0.5000000), wk = 0.0285714 k( 25) = ( 0.2857143 0.4000000 -0.0000000), wk = 0.0285714 k( 26) = ( 0.2857143 0.4000000 0.2500000), wk = 0.0285714 k( 27) = ( 0.2857143 0.4000000 -0.5000000), wk = 0.0285714 k( 28) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0142857 k( 29) = ( 0.4285714 0.0000000 0.2500000), wk = 0.0285714 k( 30) = ( 0.4285714 0.0000000 -0.5000000), wk = 0.0142857 k( 31) = ( 0.4285714 0.2000000 0.0000000), wk = 0.0285714 k( 32) = ( 0.4285714 0.2000000 0.2500000), wk = 0.0285714 k( 33) = ( 0.4285714 0.2000000 -0.5000000), wk = 0.0285714 k( 34) = ( 0.4285714 0.4000000 -0.0000000), wk = 0.0285714 k( 35) = ( 0.4285714 0.4000000 0.2500000), wk = 0.0285714 k( 36) = ( 0.4285714 0.4000000 -0.5000000), wk = 0.0285714 k( 37) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0142857 k( 38) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0142857 k( 39) = ( -0.1428571 0.2000000 -0.2500000), wk = 0.0285714 k( 40) = ( -0.1428571 0.4000000 -0.2500000), wk = 0.0285714 k( 41) = ( -0.2857143 0.2000000 -0.2500000), wk = 0.0285714 k( 42) = ( -0.2857143 0.4000000 -0.2500000), wk = 0.0285714 k( 43) = ( -0.4285714 0.2000000 -0.2500000), wk = 0.0285714 k( 44) = ( -0.4285714 0.4000000 -0.2500000), wk = 0.0285714 Dense grid: 40375 G-vectors FFT dimensions: ( 36, 45, 54) Smooth grid: 24279 G-vectors FFT dimensions: ( 27, 40, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 168, 48) NL pseudopotentials 0.16 Mb ( 84, 124) Each V/rho on FFT grid 0.05 Mb ( 3240) Each G-vector array 0.01 Mb ( 1121) G-vector shells 0.00 Mb ( 570) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.49 Mb ( 168, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.18 Mb ( 124, 2, 48) Arrays for rho mixing 0.40 Mb ( 3240, 8) Initial potential from superposition of free atoms starting charge 39.99859, renormalised to 40.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 2.8 secs per-process dynamical memory: 22.7 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 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 5.7 secs total energy = -282.06133061 Ry Harris-Foulkes estimate = -283.21263977 Ry estimated scf accuracy < 1.34927521 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-03, avg # of iterations = 5.2 total cpu time spent up to now is 11.4 secs total energy = -278.73881881 Ry Harris-Foulkes estimate = -287.71621984 Ry estimated scf accuracy < 50.98574762 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-03, avg # of iterations = 3.0 total cpu time spent up to now is 16.1 secs total energy = -283.04788920 Ry Harris-Foulkes estimate = -283.07199562 Ry estimated scf accuracy < 0.08436655 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-04, avg # of iterations = 1.7 total cpu time spent up to now is 18.7 secs total energy = -283.05983595 Ry Harris-Foulkes estimate = -283.06192914 Ry estimated scf accuracy < 0.00504594 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-05, avg # of iterations = 2.7 total cpu time spent up to now is 22.1 secs total energy = -283.06080992 Ry Harris-Foulkes estimate = -283.06120695 Ry estimated scf accuracy < 0.00121096 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-06, avg # of iterations = 2.6 total cpu time spent up to now is 25.3 secs total energy = -283.06085099 Ry Harris-Foulkes estimate = -283.06140062 Ry estimated scf accuracy < 0.00406654 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-06, avg # of iterations = 1.8 total cpu time spent up to now is 28.0 secs total energy = -283.06110572 Ry Harris-Foulkes estimate = -283.06110794 Ry estimated scf accuracy < 0.00000946 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-08, avg # of iterations = 4.0 total cpu time spent up to now is 32.8 secs total energy = -283.06111358 Ry Harris-Foulkes estimate = -283.06111415 Ry estimated scf accuracy < 0.00000342 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.54E-09, avg # of iterations = 1.0 total cpu time spent up to now is 35.2 secs total energy = -283.06111363 Ry Harris-Foulkes estimate = -283.06111374 Ry estimated scf accuracy < 0.00000069 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-09, avg # of iterations = 1.3 total cpu time spent up to now is 37.7 secs total energy = -283.06111367 Ry Harris-Foulkes estimate = -283.06111370 Ry estimated scf accuracy < 0.00000007 Ry iteration # 11 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-10, avg # of iterations = 3.0 total cpu time spent up to now is 41.4 secs total energy = -283.06111369 Ry Harris-Foulkes estimate = -283.06111370 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.52E-11, avg # of iterations = 2.2 total cpu time spent up to now is 44.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3025 PWs) bands (ev): -4.6041 -4.6041 -1.7455 -1.7455 -0.5765 -0.5765 0.4508 0.4508 3.4454 3.4454 4.7160 4.7160 5.5997 5.5997 6.4226 6.4226 6.4603 6.4603 6.5325 6.5325 6.6429 6.6429 7.1974 7.1974 7.3955 7.3955 7.4331 7.4331 7.4773 7.4773 7.5360 7.5360 7.6758 7.6758 7.9615 7.9615 7.9719 7.9719 9.7065 9.7065 10.7681 10.7681 12.8557 12.8557 13.1785 13.1785 13.3548 13.3548 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 k = 0.0000 0.0000 0.1529 ( 3017 PWs) bands (ev): -4.3590 -4.3590 -2.5885 -2.5885 0.0262 0.0262 0.4860 0.4860 3.6625 3.6625 5.0707 5.0707 5.2514 5.2514 5.8320 5.8320 6.3624 6.3624 6.4338 6.4338 6.5215 6.5215 7.1591 7.1591 7.3106 7.3106 7.4004 7.4004 7.5265 7.5265 7.7252 7.7252 7.9684 7.9684 8.1718 8.1718 8.9071 8.9071 10.0630 10.0630 10.1625 10.1625 11.8508 11.8508 12.6660 12.6660 13.1816 13.1816 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3058 ( 3034 PWs) bands (ev): -3.6498 -3.6498 -3.6497 -3.6497 0.4523 0.4523 0.4523 0.4523 4.1986 4.1986 4.1986 4.1986 5.6663 5.6663 5.6663 5.6663 6.4707 6.4707 6.4708 6.4708 6.9661 6.9661 6.9661 6.9661 7.1773 7.1773 7.1774 7.1774 7.7208 7.7208 7.7208 7.7208 8.2421 8.2421 8.2421 8.2421 9.1085 9.1085 9.1085 9.1085 11.0770 11.0770 11.0770 11.0770 12.9881 12.9881 12.9882 12.9882 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 k = 0.0000 0.1490-0.0000 ( 3033 PWs) bands (ev): -4.3638 -4.3638 -1.7884 -1.7884 -0.5277 -0.5277 -0.3964 -0.3964 4.2297 4.2297 4.4919 4.4919 4.7917 4.7917 6.2445 6.2445 6.3395 6.3395 6.4501 6.4501 6.9722 6.9722 7.1913 7.1913 7.2700 7.2700 7.4438 7.4438 7.5259 7.5259 7.6546 7.6546 8.0786 8.0786 8.2071 8.2071 8.9999 8.9999 10.4659 10.4659 11.0474 11.0474 12.5176 12.5176 12.7782 12.7782 13.2715 13.2715 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1490 0.1529 ( 3029 PWs) bands (ev): -4.1226 -4.1226 -2.4344 -2.4344 -0.6032 -0.6032 -0.0209 -0.0209 4.0697 4.0697 4.6416 4.6416 5.3260 5.3260 6.3053 6.3053 6.3341 6.3341 6.4156 6.4156 6.9707 6.9707 7.1806 7.1806 7.2848 7.2848 7.4610 7.4610 7.5158 7.5158 7.9161 7.9161 8.0939 8.0939 8.4423 8.4423 8.5172 8.5172 10.4081 10.4081 10.9110 10.9110 11.9809 11.9809 12.4606 12.4606 12.6083 12.6083 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1490-0.3058 ( 3028 PWs) bands (ev): -3.4303 -3.4303 -3.4302 -3.4302 -0.2396 -0.2396 -0.2396 -0.2396 4.3886 4.3886 4.3886 4.3886 6.1936 6.1936 6.1936 6.1936 6.3502 6.3502 6.3502 6.3502 7.0624 7.0624 7.0624 7.0624 7.3007 7.3007 7.3007 7.3007 7.8092 7.8092 7.8092 7.8092 8.2050 8.2050 8.2050 8.2050 9.3543 9.3543 9.3543 9.3543 10.7046 10.7046 10.7046 10.7046 12.8456 12.8456 12.8456 12.8456 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 k = 0.0000 0.2980-0.0000 ( 3018 PWs) bands (ev): -3.6601 -3.6601 -2.5913 -2.5913 -0.7134 -0.7134 -0.5207 -0.5207 3.5170 3.5170 3.5545 3.5545 6.2519 6.2519 6.3055 6.3055 6.4301 6.4301 6.5477 6.5477 6.7673 6.7673 7.2279 7.2279 7.2375 7.2375 7.3499 7.3499 7.6139 7.6139 7.6760 7.6760 8.6368 8.6368 9.2917 9.2917 9.8612 9.8612 10.7374 10.7374 11.7906 11.7906 11.8885 11.8885 12.4367 12.4367 12.9255 12.9256 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 0.3430 0.3430 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2980 0.1529 ( 3007 PWs) bands (ev): -3.4371 -3.4371 -2.5015 -2.5015 -1.3500 -1.3500 -0.7311 -0.7311 3.8653 3.8653 4.3843 4.3843 6.1192 6.1192 6.2192 6.2192 6.2576 6.2576 6.8032 6.8032 6.9980 6.9980 7.2239 7.2239 7.3140 7.3140 7.4220 7.4220 7.5600 7.5600 7.7293 7.7293 8.6327 8.6327 9.4245 9.4245 9.5621 9.5621 10.6026 10.6026 11.0959 11.0959 11.5550 11.5550 11.8102 11.8102 12.2345 12.2345 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2980-0.3058 ( 3014 PWs) bands (ev): -2.8484 -2.8484 -2.8484 -2.8484 -1.3911 -1.3911 -1.3911 -1.3911 4.6868 4.6868 4.6868 4.6868 6.2011 6.2011 6.2011 6.2011 6.5673 6.5673 6.5673 6.5673 7.1958 7.1958 7.1959 7.1959 7.3565 7.3565 7.3565 7.3565 7.4729 7.4729 7.4729 7.4729 9.3992 9.3992 9.3992 9.3992 9.9773 9.9773 9.9773 9.9773 10.2962 10.2962 10.2962 10.2962 11.7329 11.7329 11.7329 11.7329 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 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.0000 ( 3040 PWs) bands (ev): -4.4087 -4.4087 -1.7083 -1.7083 -0.4426 -0.4426 0.5096 0.5096 3.6740 3.6740 4.7007 4.7007 5.6964 5.6964 5.8358 5.8358 6.1606 6.1606 6.3856 6.3856 6.6871 6.6871 7.2086 7.2086 7.2806 7.2806 7.4193 7.4193 7.4868 7.4868 7.5236 7.5236 7.6092 7.6092 7.7626 7.7626 8.2521 8.2521 9.9625 9.9625 10.0195 10.0195 11.5545 11.5545 12.2386 12.2386 13.0047 13.0047 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000 0.1529 ( 3030 PWs) bands (ev): -4.1680 -4.1680 -2.4608 -2.4608 0.0468 0.0468 0.5242 0.5242 3.8710 3.8710 5.2132 5.2132 5.3883 5.3883 5.7821 5.7821 5.8290 5.8290 6.2527 6.2527 6.3440 6.3440 7.0633 7.0633 7.1417 7.1417 7.3666 7.3666 7.4325 7.4325 7.6021 7.6021 7.9227 7.9227 8.3134 8.3134 8.8710 8.8710 9.4063 9.4063 10.4750 10.4750 11.7079 11.7079 12.2439 12.2439 12.3310 12.3310 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 k = 0.1429-0.0000-0.3058 ( 3038 PWs) bands (ev): -3.4759 -3.4759 -3.4757 -3.4757 0.4454 0.4454 0.4490 0.4490 4.3547 4.3547 4.3677 4.3677 5.6661 5.6661 5.6713 5.6713 6.2776 6.2776 6.3107 6.3107 6.6821 6.6821 6.7191 6.7191 7.1679 7.1679 7.1910 7.1910 7.5512 7.5512 7.5956 7.5956 8.2169 8.2169 8.2268 8.2268 8.7168 8.7168 8.7482 8.7482 11.6073 11.6073 11.6498 11.6498 12.1731 12.1731 12.2297 12.2297 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 k = 0.1429 0.1490-0.0000 ( 3024 PWs) bands (ev): -4.1732 -4.1732 -1.7474 -1.7474 -0.4069 -0.4069 -0.2646 -0.2646 4.3497 4.3497 4.5448 4.5448 4.8258 4.8258 6.0957 6.0957 6.1280 6.1280 6.5200 6.5200 6.5880 6.5880 7.0094 7.0094 7.3127 7.3127 7.3883 7.3883 7.4707 7.4707 7.5732 7.5732 7.8319 7.8319 8.4821 8.4821 8.5872 8.5872 10.1768 10.1768 10.7185 10.7185 11.3343 11.3343 11.8205 11.8205 13.1135 13.1135 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1490 0.1529 ( 3027 PWs) bands (ev): -3.9369 -3.9369 -2.3194 -2.3194 -0.4905 -0.4905 0.0347 0.0347 4.2108 4.2108 4.6804 4.6804 5.2107 5.2107 6.1072 6.1072 6.2691 6.2691 6.3852 6.3852 6.6905 6.6905 7.0737 7.0737 7.2365 7.2365 7.3430 7.3430 7.4674 7.4674 7.7226 7.7226 8.0914 8.0914 8.2852 8.2852 8.6347 8.6347 9.6688 9.6688 10.9343 10.9343 11.3164 11.3164 11.6768 11.6768 12.5225 12.5225 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 k = 0.1429 0.1490-0.3058 ( 3026 PWs) bands (ev): -3.2635 -3.2635 -3.2632 -3.2632 -0.1687 -0.1687 -0.1666 -0.1666 4.3941 4.3941 4.4026 4.4026 5.9484 5.9484 5.9676 5.9676 6.3643 6.3643 6.4092 6.4092 6.9450 6.9450 6.9900 6.9900 7.2577 7.2577 7.2581 7.2581 7.6833 7.6833 7.7161 7.7161 8.0481 8.0481 8.0539 8.0539 9.0430 9.0430 9.0509 9.0509 10.7925 10.7925 10.8217 10.8217 11.8873 11.8873 11.9004 11.9004 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 k = 0.1429 0.2980-0.0000 ( 3027 PWs) bands (ev): -3.4869 -3.4869 -2.4646 -2.4646 -0.6185 -0.6185 -0.4296 -0.4296 3.6784 3.6784 3.7504 3.7504 5.9219 5.9219 6.1811 6.1811 6.4409 6.4409 6.6014 6.6014 6.6507 6.6507 7.0183 7.0183 7.1796 7.1796 7.2696 7.2696 7.5435 7.5435 7.5932 7.5932 8.1147 8.1147 9.0192 9.0192 9.3045 9.3045 10.0588 10.0588 10.7967 10.7967 11.2361 11.2361 12.2511 12.2511 13.2049 13.2049 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2980 0.1529 ( 3028 PWs) bands (ev): -3.2708 -3.2708 -2.3888 -2.3888 -1.1848 -1.1848 -0.6290 -0.6290 3.9642 3.9642 4.4252 4.4252 5.6659 5.6659 5.9872 5.9872 6.4836 6.4836 6.7480 6.7480 7.0580 7.0580 7.1115 7.1115 7.2448 7.2448 7.3762 7.3762 7.5607 7.5607 7.6751 7.6751 8.1560 8.1560 8.8517 8.8517 9.1467 9.1467 9.6574 9.6574 10.5204 10.5204 11.4622 11.4622 11.8143 11.8143 12.2797 12.2797 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 k = 0.1429 0.2980-0.3058 ( 3018 PWs) bands (ev): -2.7110 -2.7110 -2.7107 -2.7107 -1.2334 -1.2334 -1.2326 -1.2326 4.6655 4.6655 4.6699 4.6699 5.6037 5.6037 5.6091 5.6091 6.8937 6.8937 6.9370 6.9370 7.1356 7.1356 7.1936 7.1936 7.3095 7.3095 7.3104 7.3104 7.6118 7.6118 7.6289 7.6289 8.5039 8.5039 8.5078 8.5078 9.4464 9.4464 9.4624 9.4624 10.5222 10.5222 10.5657 10.5657 11.3993 11.3993 11.4151 11.4151 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 k = 0.2857-0.0000-0.0000 ( 3042 PWs) bands (ev): -3.8490 -3.8490 -1.7482 -1.7482 -0.0852 -0.0852 0.6229 0.6229 4.1540 4.1540 4.3748 4.3748 5.4148 5.4148 5.6679 5.6679 5.8047 5.8047 6.2115 6.2115 6.2568 6.2568 6.8437 6.8437 6.8833 6.8833 7.3129 7.3129 7.4322 7.4322 7.5553 7.5553 7.9078 7.9078 8.2237 8.2237 8.4379 8.4379 8.8860 8.8860 10.3229 10.3229 10.3857 10.3857 10.8601 10.8601 12.1126 12.1126 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 k = 0.2857-0.0000 0.1529 ( 3031 PWs) bands (ev): -3.6263 -3.6263 -2.1921 -2.1921 0.0477 0.0477 0.5598 0.5598 4.3611 4.3611 4.6470 4.6470 5.1051 5.1051 5.6877 5.6877 5.8989 5.8989 5.9450 5.9450 6.1390 6.1390 6.8563 6.8563 7.2251 7.2251 7.3096 7.3096 7.3829 7.3829 7.5936 7.5936 8.1008 8.1008 8.1984 8.1984 8.4855 8.4855 8.7116 8.7116 10.4007 10.4007 10.7282 10.7282 11.1494 11.1494 11.5683 11.5683 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 k = 0.2857-0.0000-0.3058 ( 3022 PWs) bands (ev): -3.0057 -3.0057 -3.0054 -3.0054 0.3359 0.3359 0.3418 0.3418 4.4540 4.4540 4.5147 4.5147 5.2581 5.2581 5.3164 5.3164 6.1041 6.1041 6.1055 6.1055 6.6696 6.6696 6.6836 6.6836 7.3221 7.3221 7.3477 7.3477 7.4763 7.4763 7.5278 7.5278 8.0339 8.0339 8.0747 8.0747 8.4763 8.4763 8.4930 8.4930 10.4430 10.4430 10.4716 10.4716 11.6592 11.6592 11.7075 11.7075 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 k = 0.2857 0.1490-0.0000 ( 3037 PWs) bands (ev): -3.6307 -3.6307 -1.7488 -1.7488 -0.0999 -0.0999 0.0413 0.0413 4.3667 4.3667 4.5828 4.5828 4.8717 4.8717 5.2908 5.2908 6.1125 6.1125 6.5430 6.5430 6.5897 6.5897 6.7695 6.7695 6.8143 6.8143 7.2972 7.2972 7.4231 7.4231 7.5709 7.5709 7.7401 7.7401 8.0312 8.0312 8.5261 8.5261 8.7398 8.7398 10.2443 10.2443 10.5892 10.5892 11.5285 11.5285 12.0730 12.0730 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 k = 0.2857 0.1490 0.1529 ( 3032 PWs) bands (ev): -3.4138 -3.4138 -2.0846 -2.0846 -0.2233 -0.2233 0.1300 0.1300 4.1439 4.1439 4.5657 4.5657 5.0570 5.0570 5.5068 5.5068 6.0873 6.0873 6.3531 6.3531 6.5410 6.5410 6.8033 6.8033 7.1734 7.1734 7.3192 7.3192 7.4376 7.4376 7.6197 7.6197 7.9747 7.9747 8.1995 8.1995 8.4819 8.4819 8.8552 8.8552 10.0410 10.0410 10.4992 10.4992 11.0363 11.0363 12.5134 12.5134 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 k = 0.2857 0.1490-0.3058 ( 3032 PWs) bands (ev): -2.8180 -2.8180 -2.8176 -2.8176 -0.0475 -0.0475 -0.0435 -0.0435 4.1046 4.1046 4.1260 4.1260 5.4906 5.4906 5.5112 5.5112 6.3587 6.3587 6.3642 6.3642 6.8037 6.8037 6.8385 6.8385 7.2156 7.2156 7.2346 7.2346 7.6421 7.6421 7.6475 7.6475 8.0354 8.0354 8.0696 8.0696 8.6266 8.6266 8.6610 8.6610 10.0883 10.0883 10.1133 10.1133 11.7911 11.7911 11.8199 11.8199 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 k = 0.2857 0.2980-0.0000 ( 3031 PWs) bands (ev): -3.0089 -3.0089 -2.1684 -2.1684 -0.4154 -0.4154 -0.2343 -0.2343 4.0646 4.0646 4.3093 4.3093 5.2971 5.2971 5.5969 5.5969 6.0356 6.0356 6.3084 6.3084 6.4557 6.4557 6.4881 6.4881 7.1839 7.1839 7.2308 7.2308 7.4180 7.4180 7.5069 7.5069 7.8038 7.8038 8.0149 8.0149 8.5828 8.5828 9.1989 9.1989 9.8713 9.8713 10.2541 10.2541 11.9132 11.9132 13.3225 13.3225 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 0.1993 0.1993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2980 0.1529 ( 3032 PWs) bands (ev): -2.8189 -2.8189 -2.1264 -2.1264 -0.7528 -0.7528 -0.4024 -0.4024 3.9686 3.9686 4.4463 4.4463 5.0158 5.0158 5.5378 5.5378 6.0985 6.0985 6.4165 6.4165 6.7948 6.7948 7.0776 7.0776 7.1880 7.1880 7.2713 7.2713 7.5033 7.5033 7.6630 7.6630 7.8943 7.8943 8.0177 8.0177 8.3659 8.3659 8.6902 8.6902 10.2522 10.2522 10.9271 10.9271 11.8949 11.8949 12.7984 12.7984 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 k = 0.2857 0.2980-0.3058 ( 3042 PWs) bands (ev): -2.3624 -2.3624 -2.3620 -2.3620 -0.8169 -0.8169 -0.8156 -0.8156 4.2664 4.2664 4.2765 4.2765 4.9205 4.9205 4.9298 4.9298 6.6469 6.6469 6.6494 6.6494 7.0018 7.0018 7.0278 7.0278 7.2578 7.2578 7.2766 7.2766 7.8500 7.8500 7.8559 7.8559 8.0988 8.0988 8.1052 8.1052 8.4521 8.4521 8.4528 8.4528 10.9343 10.9343 10.9379 10.9379 11.5360 11.5360 11.5366 11.5366 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 k = 0.4286-0.0000-0.0000 ( 3034 PWs) bands (ev): -3.0273 -3.0273 -2.1984 -2.1984 0.3459 0.3459 0.6166 0.6166 3.9628 3.9628 4.7323 4.7323 5.3165 5.3165 5.3212 5.3212 5.6605 5.6605 5.9703 5.9703 6.0070 6.0070 6.5357 6.5357 6.9682 6.9682 7.2119 7.2119 7.6019 7.6019 7.6262 7.6262 7.9399 7.9399 7.9654 7.9654 8.1149 8.1149 8.6393 8.6393 10.0306 10.0306 10.6948 10.6948 10.9202 10.9202 11.2576 11.2576 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 k = 0.4286-0.0000 0.1529 ( 3031 PWs) bands (ev): -2.8614 -2.8614 -2.2281 -2.2281 0.1094 0.1094 0.4042 0.4042 3.9487 3.9487 4.2222 4.2222 5.2741 5.2741 5.8526 5.8526 6.0605 6.0605 6.2930 6.2930 6.4065 6.4065 6.7751 6.7751 7.0324 7.0324 7.1473 7.1473 7.4762 7.4762 7.6996 7.6996 7.8637 7.8637 7.9389 7.9389 8.1368 8.1368 8.1574 8.1574 9.6105 9.6105 9.9686 9.9686 11.2663 11.2663 11.3983 11.3983 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.3058 ( 3042 PWs) bands (ev): -2.4799 -2.4799 -2.4796 -2.4796 0.0475 0.0475 0.0532 0.0532 3.9272 3.9272 3.9638 3.9638 5.7646 5.7646 5.7984 5.7984 6.1351 6.1351 6.1434 6.1434 7.0690 7.0690 7.0807 7.0807 7.2139 7.2139 7.2494 7.2494 7.4037 7.4037 7.4594 7.4594 7.8134 7.8134 7.8378 7.8378 8.3351 8.3351 8.3706 8.3706 9.2489 9.2489 9.2844 9.2844 11.2453 11.2453 11.2912 11.2912 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 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1490-0.0000 ( 3045 PWs) bands (ev): -2.8497 -2.8497 -2.1030 -2.1030 0.2086 0.2086 0.2708 0.2708 4.2262 4.2262 4.5108 4.5108 4.8496 4.8496 5.3159 5.3159 5.6769 5.6769 6.0745 6.0745 6.2360 6.2360 6.4335 6.4335 7.1781 7.1781 7.3433 7.3433 7.6034 7.6034 7.6297 7.6297 7.7401 7.7401 7.8528 7.8528 8.0160 8.0160 8.3247 8.3247 10.0179 10.0179 10.2178 10.2178 10.9730 10.9730 11.1117 11.1117 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 k = 0.4286 0.1490 0.1529 ( 3038 PWs) bands (ev): -2.6911 -2.6911 -2.1200 -2.1200 0.0202 0.0202 0.1541 0.1541 3.6393 3.6393 4.0582 4.0582 5.3678 5.3678 5.5552 5.5552 5.8734 5.8734 6.1802 6.1802 6.7125 6.7125 6.8174 6.8174 7.0604 7.0604 7.2574 7.2574 7.4613 7.4613 7.6591 7.6591 7.7260 7.7260 7.9177 7.9177 8.0404 8.0404 8.2426 8.2426 9.7156 9.7156 10.6035 10.6035 11.0478 11.0478 11.9336 11.9336 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 k = 0.4286 0.1490-0.3058 ( 3030 PWs) bands (ev): -2.3357 -2.3357 -2.3353 -2.3353 -0.0652 -0.0652 -0.0607 -0.0607 3.5729 3.5729 3.5919 3.5919 5.4343 5.4343 5.4390 5.4390 6.3672 6.3672 6.3785 6.3785 6.7595 6.7595 6.8030 6.8030 7.2363 7.2363 7.2706 7.2706 7.6551 7.6551 7.6626 7.6626 7.8239 7.8239 7.8296 7.8296 8.3707 8.3707 8.3862 8.3862 9.8323 9.8323 9.8323 9.8323 11.9171 11.9171 11.9749 11.9749 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 0.8135 0.8135 0.8133 0.8133 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2980-0.0000 ( 3041 PWs) bands (ev): -2.3928 -2.3928 -2.0246 -2.0246 -0.2535 -0.2535 -0.1486 -0.1486 4.4307 4.4307 4.7736 4.7736 4.9160 4.9160 5.2366 5.2366 5.3107 5.3107 5.9448 5.9448 6.3058 6.3058 6.4927 6.4927 6.7275 6.7275 7.2345 7.2345 7.3905 7.3905 7.4353 7.4353 7.6803 7.6803 7.7415 7.7415 7.8700 7.8700 8.1324 8.1324 9.6841 9.6841 9.8522 9.8522 12.2396 12.2396 12.9807 12.9807 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 0.5020 0.5020 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2980 0.1529 ( 3040 PWs) bands (ev): -2.2651 -2.2651 -1.9797 -1.9797 -0.3136 -0.3136 -0.2524 -0.2524 3.7046 3.7046 4.1700 4.1700 4.4623 4.4623 4.8920 4.8920 6.1169 6.1169 6.4825 6.4825 6.6346 6.6346 6.8209 6.8209 6.9483 6.9483 7.2498 7.2498 7.4949 7.4949 7.5797 7.5797 7.7382 7.7382 7.7900 7.7900 8.1015 8.1015 8.2370 8.2370 10.1485 10.1485 10.5949 10.5949 12.1035 12.1035 12.6865 12.6865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2980-0.3058 ( 3042 PWs) bands (ev): -2.0265 -2.0265 -2.0262 -2.0262 -0.3815 -0.3815 -0.3799 -0.3799 3.5797 3.5797 3.5862 3.5862 4.3723 4.3723 4.3737 4.3737 6.4441 6.4441 6.4478 6.4478 6.8570 6.8570 6.8750 6.8750 7.3034 7.3034 7.3317 7.3317 7.6831 7.6831 7.6884 7.6884 7.8062 7.8062 7.8098 7.8098 8.7487 8.7487 8.7672 8.7672 11.1648 11.1648 11.2032 11.2032 11.9069 11.9069 11.9628 11.9628 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 k = 0.0000 0.1490-0.1529 ( 3029 PWs) bands (ev): -4.1226 -4.1226 -2.4345 -2.4345 -0.6032 -0.6032 -0.0209 -0.0209 4.0697 4.0697 4.6416 4.6416 5.3260 5.3260 6.3054 6.3054 6.3341 6.3341 6.4156 6.4156 6.9707 6.9707 7.1807 7.1807 7.2848 7.2848 7.4610 7.4610 7.5158 7.5158 7.9161 7.9161 8.0940 8.0940 8.4423 8.4423 8.5172 8.5172 10.4081 10.4081 10.9110 10.9110 11.9809 11.9809 12.4606 12.4606 12.6084 12.6084 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2980-0.1529 ( 3007 PWs) bands (ev): -3.4371 -3.4371 -2.5015 -2.5015 -1.3500 -1.3500 -0.7311 -0.7311 3.8653 3.8653 4.3843 4.3843 6.1192 6.1192 6.2192 6.2192 6.2575 6.2575 6.8032 6.8032 6.9980 6.9980 7.2239 7.2239 7.3140 7.3140 7.4220 7.4220 7.5600 7.5600 7.7293 7.7293 8.6327 8.6327 9.4245 9.4245 9.5621 9.5621 10.6026 10.6026 11.0959 11.0959 11.5550 11.5550 11.8102 11.8102 12.2345 12.2345 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.1490-0.1529 ( 3027 PWs) bands (ev): -3.9369 -3.9369 -2.3194 -2.3194 -0.4905 -0.4905 0.0347 0.0347 4.2108 4.2108 4.6804 4.6804 5.2107 5.2107 6.1072 6.1072 6.2691 6.2691 6.3853 6.3853 6.6905 6.6905 7.0738 7.0738 7.2365 7.2365 7.3430 7.3430 7.4674 7.4674 7.7226 7.7226 8.0914 8.0914 8.2852 8.2852 8.6347 8.6347 9.6688 9.6688 10.9343 10.9343 11.3164 11.3164 11.6768 11.6768 12.5225 12.5225 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 k =-0.1429 0.2980-0.1529 ( 3028 PWs) bands (ev): -3.2708 -3.2708 -2.3888 -2.3888 -1.1848 -1.1848 -0.6290 -0.6290 3.9642 3.9642 4.4252 4.4252 5.6659 5.6659 5.9872 5.9872 6.4836 6.4836 6.7480 6.7480 7.0580 7.0580 7.1115 7.1115 7.2448 7.2448 7.3761 7.3761 7.5606 7.5606 7.6752 7.6752 8.1560 8.1560 8.8517 8.8517 9.1467 9.1467 9.6574 9.6574 10.5204 10.5204 11.4622 11.4622 11.8143 11.8143 12.2797 12.2797 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 k =-0.2857 0.1490-0.1529 ( 3032 PWs) bands (ev): -3.4138 -3.4138 -2.0846 -2.0846 -0.2233 -0.2233 0.1300 0.1300 4.1439 4.1439 4.5657 4.5657 5.0570 5.0570 5.5068 5.5068 6.0873 6.0873 6.3531 6.3531 6.5410 6.5410 6.8033 6.8033 7.1734 7.1734 7.3192 7.3192 7.4376 7.4376 7.6197 7.6197 7.9747 7.9747 8.1995 8.1995 8.4819 8.4819 8.8552 8.8552 10.0410 10.0410 10.4993 10.4993 11.0363 11.0363 12.5134 12.5134 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 k =-0.2857 0.2980-0.1529 ( 3032 PWs) bands (ev): -2.8189 -2.8189 -2.1264 -2.1264 -0.7528 -0.7528 -0.4024 -0.4024 3.9686 3.9686 4.4463 4.4463 5.0158 5.0158 5.5378 5.5378 6.0985 6.0985 6.4165 6.4165 6.7948 6.7948 7.0776 7.0776 7.1880 7.1880 7.2713 7.2713 7.5032 7.5032 7.6630 7.6630 7.8944 7.8944 8.0177 8.0177 8.3659 8.3659 8.6902 8.6902 10.2522 10.2522 10.9271 10.9271 11.8949 11.8949 12.7984 12.7984 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 k =-0.4286 0.1490-0.1529 ( 3038 PWs) bands (ev): -2.6911 -2.6911 -2.1200 -2.1200 0.0202 0.0202 0.1541 0.1541 3.6393 3.6393 4.0582 4.0582 5.3677 5.3677 5.5552 5.5552 5.8734 5.8734 6.1803 6.1803 6.7125 6.7125 6.8174 6.8174 7.0604 7.0604 7.2574 7.2574 7.4612 7.4612 7.6591 7.6591 7.7260 7.7260 7.9177 7.9177 8.0404 8.0404 8.2425 8.2425 9.7156 9.7156 10.6036 10.6036 11.0478 11.0478 11.9336 11.9336 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 k =-0.4286 0.2980-0.1529 ( 3040 PWs) bands (ev): -2.2651 -2.2651 -1.9797 -1.9797 -0.3136 -0.3136 -0.2524 -0.2524 3.7046 3.7046 4.1700 4.1700 4.4623 4.4623 4.8920 4.8920 6.1169 6.1169 6.4824 6.4824 6.6346 6.6346 6.8209 6.8209 6.9483 6.9483 7.2498 7.2498 7.4949 7.4949 7.5796 7.5796 7.7383 7.7383 7.7900 7.7900 8.1015 8.1015 8.2370 8.2370 10.1485 10.1485 10.5949 10.5949 12.1035 12.1035 12.6865 12.6865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.8523 ev ! total energy = -283.06111370 Ry Harris-Foulkes estimate = -283.06111370 Ry estimated scf accuracy < 7.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -57.22438340 Ry hartree contribution = 67.71918756 Ry xc contribution = -129.63281167 Ry ewald contribution = -163.92296436 Ry smearing contrib. (-TS) = -0.00014183 Ry convergence has been achieved in 12 iterations Writing output data file NiAs2.save init_run : 1.30s CPU 1.37s WALL ( 1 calls) electrons : 40.37s CPU 41.36s WALL ( 1 calls) Called by init_run: wfcinit : 1.16s CPU 1.19s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 34.35s CPU 35.21s WALL ( 12 calls) sum_band : 5.55s CPU 5.62s WALL ( 12 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.03s CPU 0.03s WALL ( 13 calls) newd : 0.42s CPU 0.44s WALL ( 13 calls) mix_rho : 0.02s CPU 0.02s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.07s WALL ( 1100 calls) cegterg : 33.13s CPU 33.70s WALL ( 528 calls) Called by sum_band: sum_band:bec : 1.24s CPU 1.25s WALL ( 528 calls) addusdens : 0.20s CPU 0.21s WALL ( 12 calls) Called by *egterg: h_psi : 20.89s CPU 21.44s WALL ( 1922 calls) s_psi : 1.09s CPU 1.17s WALL ( 1922 calls) g_psi : 0.03s CPU 0.04s WALL ( 1350 calls) cdiaghg : 9.10s CPU 9.08s WALL ( 1878 calls) cegterg:over : 1.00s CPU 0.97s WALL ( 1350 calls) cegterg:upda : 0.66s CPU 0.72s WALL ( 1350 calls) cegterg:last : 0.34s CPU 0.35s WALL ( 557 calls) cdiaghg:chol : 0.56s CPU 0.53s WALL ( 1878 calls) cdiaghg:inve : 0.32s CPU 0.31s WALL ( 1878 calls) cdiaghg:para : 0.49s CPU 0.52s WALL ( 3756 calls) Called by h_psi: h_psi:vloc : 17.80s CPU 18.34s WALL ( 1922 calls) h_psi:vnl : 3.03s CPU 3.05s WALL ( 1922 calls) add_vuspsi : 1.38s CPU 1.44s WALL ( 1922 calls) General routines calbec : 2.11s CPU 2.08s WALL ( 2450 calls) fft : 0.09s CPU 0.07s WALL ( 387 calls) ffts : 0.01s CPU 0.02s WALL ( 100 calls) fftw : 20.06s CPU 20.58s WALL ( 329480 calls) interpolate : 0.04s CPU 0.03s WALL ( 100 calls) Parallel routines fft_scatter : 8.06s CPU 8.30s WALL ( 329967 calls) PWSCF : 44.46s CPU 46.81s WALL This run was terminated on: 20:30: 7 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=