Program PWSCF v.5.1.1 starts on 30Jul2015 at 17:29:11 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 17 10 3 477 215 37 Max 18 11 4 484 231 42 Sum 847 511 163 23063 10705 1847 bravais-lattice index = 14 lattice parameter (alat) = 6.1773 a.u. unit-cell volume = 237.5173 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 22.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 321.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.177306 celldm(2)= 1.000000 celldm(3)= 1.163502 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 1.163502 ) 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 0.859474 ) PseudoPot. # 1 for Hf read from file: /home/autes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 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 N read from file: /home/autes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Hf 12.00 178.49000 Hf( 1.00) N 5.00 14.00670 N( 1.00) 12 Sym. Ops. (no 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 [0,1,0] 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 [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 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 inv. 180 deg rotation - cart. axis [0,0,1] 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. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 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. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 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_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 -6 -5 -2 5 6 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 11 -12 -11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 48 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0017637 k( 2) = ( 0.0000000 0.0000000 0.1227820), wk = 0.0035273 k( 3) = ( 0.0000000 0.0000000 0.2455641), wk = 0.0035273 k( 4) = ( 0.0000000 0.0000000 0.3683461), wk = 0.0035273 k( 5) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0105820 k( 6) = ( 0.0000000 0.1283001 0.1227820), wk = 0.0211640 k( 7) = ( 0.0000000 0.1283001 0.2455641), wk = 0.0211640 k( 8) = ( 0.0000000 0.1283001 0.3683461), wk = 0.0211640 k( 9) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0105820 k( 10) = ( 0.0000000 0.2566001 0.1227820), wk = 0.0211640 k( 11) = ( 0.0000000 0.2566001 0.2455641), wk = 0.0211640 k( 12) = ( 0.0000000 0.2566001 0.3683461), wk = 0.0211640 k( 13) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0105820 k( 14) = ( 0.0000000 0.3849002 0.1227820), wk = 0.0211640 k( 15) = ( 0.0000000 0.3849002 0.2455641), wk = 0.0211640 k( 16) = ( 0.0000000 0.3849002 0.3683461), wk = 0.0211640 k( 17) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0105820 k( 18) = ( 0.0000000 0.5132002 0.1227820), wk = 0.0211640 k( 19) = ( 0.0000000 0.5132002 0.2455641), wk = 0.0211640 k( 20) = ( 0.0000000 0.5132002 0.3683461), wk = 0.0211640 k( 21) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0105820 k( 22) = ( 0.1111111 0.1924501 0.1227820), wk = 0.0211640 k( 23) = ( 0.1111111 0.1924501 0.2455641), wk = 0.0211640 k( 24) = ( 0.1111111 0.1924501 0.3683461), wk = 0.0211640 k( 25) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0211640 k( 26) = ( 0.1111111 0.3207501 0.1227820), wk = 0.0423280 k( 27) = ( 0.1111111 0.3207501 0.2455641), wk = 0.0423280 k( 28) = ( 0.1111111 0.3207501 0.3683461), wk = 0.0423280 k( 29) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0211640 k( 30) = ( 0.1111111 0.4490502 0.1227820), wk = 0.0423280 k( 31) = ( 0.1111111 0.4490502 0.2455641), wk = 0.0423280 k( 32) = ( 0.1111111 0.4490502 0.3683461), wk = 0.0423280 k( 33) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0105820 k( 34) = ( 0.1111111 0.5773503 0.1227820), wk = 0.0211640 k( 35) = ( 0.1111111 0.5773503 0.2455641), wk = 0.0211640 k( 36) = ( 0.1111111 0.5773503 0.3683461), wk = 0.0211640 k( 37) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0105820 k( 38) = ( 0.2222222 0.3849002 0.1227820), wk = 0.0211640 k( 39) = ( 0.2222222 0.3849002 0.2455641), wk = 0.0211640 k( 40) = ( 0.2222222 0.3849002 0.3683461), wk = 0.0211640 k( 41) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0211640 k( 42) = ( 0.2222222 0.5132002 0.1227820), wk = 0.0423280 k( 43) = ( 0.2222222 0.5132002 0.2455641), wk = 0.0423280 k( 44) = ( 0.2222222 0.5132002 0.3683461), wk = 0.0423280 k( 45) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0035273 k( 46) = ( 0.3333333 0.5773503 0.1227820), wk = 0.0070547 k( 47) = ( 0.3333333 0.5773503 0.2455641), wk = 0.0070547 k( 48) = ( 0.3333333 0.5773503 0.3683461), wk = 0.0070547 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0017637 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0035273 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0035273 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0035273 k( 5) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0105820 k( 6) = ( 0.0000000 0.1111111 0.1428571), wk = 0.0211640 k( 7) = ( 0.0000000 0.1111111 0.2857143), wk = 0.0211640 k( 8) = ( 0.0000000 0.1111111 0.4285714), wk = 0.0211640 k( 9) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0105820 k( 10) = ( 0.0000000 0.2222222 0.1428571), wk = 0.0211640 k( 11) = ( 0.0000000 0.2222222 0.2857143), wk = 0.0211640 k( 12) = ( 0.0000000 0.2222222 0.4285714), wk = 0.0211640 k( 13) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0105820 k( 14) = ( 0.0000000 0.3333333 0.1428571), wk = 0.0211640 k( 15) = ( 0.0000000 0.3333333 0.2857143), wk = 0.0211640 k( 16) = ( 0.0000000 0.3333333 0.4285714), wk = 0.0211640 k( 17) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0105820 k( 18) = ( 0.0000000 0.4444444 0.1428571), wk = 0.0211640 k( 19) = ( 0.0000000 0.4444444 0.2857143), wk = 0.0211640 k( 20) = ( 0.0000000 0.4444444 0.4285714), wk = 0.0211640 k( 21) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0105820 k( 22) = ( 0.1111111 0.1111111 0.1428571), wk = 0.0211640 k( 23) = ( 0.1111111 0.1111111 0.2857143), wk = 0.0211640 k( 24) = ( 0.1111111 0.1111111 0.4285714), wk = 0.0211640 k( 25) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0211640 k( 26) = ( 0.1111111 0.2222222 0.1428571), wk = 0.0423280 k( 27) = ( 0.1111111 0.2222222 0.2857143), wk = 0.0423280 k( 28) = ( 0.1111111 0.2222222 0.4285714), wk = 0.0423280 k( 29) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0211640 k( 30) = ( 0.1111111 0.3333333 0.1428571), wk = 0.0423280 k( 31) = ( 0.1111111 0.3333333 0.2857143), wk = 0.0423280 k( 32) = ( 0.1111111 0.3333333 0.4285714), wk = 0.0423280 k( 33) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0105820 k( 34) = ( 0.1111111 0.4444444 0.1428571), wk = 0.0211640 k( 35) = ( 0.1111111 0.4444444 0.2857143), wk = 0.0211640 k( 36) = ( 0.1111111 0.4444444 0.4285714), wk = 0.0211640 k( 37) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0105820 k( 38) = ( 0.2222222 0.2222222 0.1428571), wk = 0.0211640 k( 39) = ( 0.2222222 0.2222222 0.2857143), wk = 0.0211640 k( 40) = ( 0.2222222 0.2222222 0.4285714), wk = 0.0211640 k( 41) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0211640 k( 42) = ( 0.2222222 0.3333333 0.1428571), wk = 0.0423280 k( 43) = ( 0.2222222 0.3333333 0.2857143), wk = 0.0423280 k( 44) = ( 0.2222222 0.3333333 0.4285714), wk = 0.0423280 k( 45) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0035273 k( 46) = ( 0.3333333 0.3333333 0.1428571), wk = 0.0070547 k( 47) = ( 0.3333333 0.3333333 0.2857143), wk = 0.0070547 k( 48) = ( 0.3333333 0.3333333 0.4285714), wk = 0.0070547 Dense grid: 23063 G-vectors FFT dimensions: ( 36, 36, 45) Smooth grid: 10705 G-vectors FFT dimensions: ( 27, 27, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 64, 30) NL pseudopotentials 0.03 Mb ( 32, 62) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 484) G-vector shells 0.00 Mb ( 251) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.12 Mb ( 64, 120) Each subspace H/S matrix 0.22 Mb ( 120, 120) Each matrix 0.06 Mb ( 62, 2, 30) Arrays for rho mixing 0.16 Mb ( 1296, 8) Initial potential from superposition of free atoms starting charge 21.99817, renormalised to 22.00000 Starting wfc are 36 randomized atomic wfcs total cpu time spent up to now is 49.8 secs per-process dynamical memory: 26.0 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 56.4 secs total energy = -166.11505320 Ry Harris-Foulkes estimate = -166.47956646 Ry estimated scf accuracy < 0.88911463 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.04E-03, avg # of iterations = 2.6 total cpu time spent up to now is 59.7 secs total energy = -166.24749527 Ry Harris-Foulkes estimate = -166.26294762 Ry estimated scf accuracy < 0.05755344 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 2.7 total cpu time spent up to now is 62.7 secs total energy = -166.24886913 Ry Harris-Foulkes estimate = -166.25314097 Ry estimated scf accuracy < 0.01783029 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.10E-05, avg # of iterations = 2.4 total cpu time spent up to now is 65.7 secs total energy = -166.25080455 Ry Harris-Foulkes estimate = -166.25081192 Ry estimated scf accuracy < 0.00172685 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.85E-06, avg # of iterations = 4.4 total cpu time spent up to now is 68.9 secs total energy = -166.25092666 Ry Harris-Foulkes estimate = -166.25094676 Ry estimated scf accuracy < 0.00026448 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.20E-06, avg # of iterations = 3.0 total cpu time spent up to now is 71.7 secs total energy = -166.25096071 Ry Harris-Foulkes estimate = -166.25096534 Ry estimated scf accuracy < 0.00001530 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.95E-08, avg # of iterations = 2.2 total cpu time spent up to now is 74.5 secs total energy = -166.25096360 Ry Harris-Foulkes estimate = -166.25096315 Ry estimated scf accuracy < 0.00000106 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.82E-09, avg # of iterations = 2.7 total cpu time spent up to now is 77.5 secs total energy = -166.25096388 Ry Harris-Foulkes estimate = -166.25096384 Ry estimated scf accuracy < 0.00000021 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.58E-10, avg # of iterations = 2.5 total cpu time spent up to now is 80.4 secs total energy = -166.25096395 Ry Harris-Foulkes estimate = -166.25096394 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.84E-10, avg # of iterations = 2.0 total cpu time spent up to now is 83.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1323 PWs) bands (ev): -48.7804 -48.7804 -23.0412 -23.0412 -15.4342 -15.4342 -15.1436 -15.1436 -6.0308 -6.0308 3.1057 3.1057 4.2254 4.2254 8.0157 8.0157 8.0193 8.0193 12.5391 12.5391 12.6177 12.6177 13.6996 13.6996 16.1638 16.1638 16.8071 16.8071 17.1363 17.1363 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1228 ( 1324 PWs) bands (ev): -48.7801 -48.7801 -23.0440 -23.0440 -15.4543 -15.4543 -15.1422 -15.1422 -5.8877 -5.8877 1.8243 1.8243 5.6936 5.6936 8.1050 8.1208 8.1208 8.1315 12.1225 12.1560 12.1560 12.2396 13.9349 13.9349 16.0963 16.0963 17.1184 17.4229 17.5029 17.5029 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2456 ( 1330 PWs) bands (ev): -48.7794 -48.7794 -23.0502 -23.0502 -15.4988 -15.4988 -15.1387 -15.1387 -5.5269 -5.5269 0.4274 0.4274 7.6278 7.6278 8.3748 8.3959 8.3959 8.4214 11.2806 11.3929 11.3929 11.4089 14.2822 14.2822 16.1198 16.1198 17.5074 17.5834 17.5834 17.8708 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3683 ( 1330 PWs) bands (ev): -48.7789 -48.7789 -23.0551 -23.0551 -15.5336 -15.5336 -15.1359 -15.1359 -5.1779 -5.1779 -0.4429 -0.4429 8.6939 8.6939 8.7021 8.7352 9.1950 9.1950 10.6516 10.7153 10.7837 10.7837 13.8578 13.8578 17.0995 17.0995 17.2978 17.2978 17.4279 17.5239 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 1338 PWs) bands (ev): -48.7769 -48.7769 -23.0548 -23.0548 -15.4454 -15.4454 -15.2009 -15.2009 -5.9281 -5.9281 3.0087 3.0087 4.3829 4.3829 7.6363 7.6363 8.1034 8.1034 12.3937 12.3937 12.5723 12.5723 13.8249 13.8249 15.7033 15.7033 17.0391 17.0391 18.0511 18.0511 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.1228 ( 1336 PWs) bands (ev): -48.7766 -48.7766 -23.0573 -23.0572 -15.4645 -15.4636 -15.1990 -15.1989 -5.8021 -5.7974 1.8551 1.8638 5.7216 5.7262 7.7449 7.7696 8.1767 8.1884 12.0029 12.0614 12.0779 12.1459 14.0198 14.0476 16.0759 16.1042 17.3418 17.4895 18.0046 18.0622 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.2456 ( 1337 PWs) bands (ev): -48.7759 -48.7759 -23.0631 -23.0630 -15.5062 -15.5050 -15.1945 -15.1944 -5.4826 -5.4759 0.5357 0.5443 7.5777 7.5781 8.0754 8.1137 8.3794 8.3988 11.1260 11.2236 11.4006 11.4416 14.3063 14.3393 16.7023 16.7147 17.6271 17.6622 17.7659 18.0253 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.3683 ( 1321 PWs) bands (ev): -48.7753 -48.7753 -23.0674 -23.0673 -15.5381 -15.5376 -15.1907 -15.1906 -5.1775 -5.1741 -0.2740 -0.2701 8.4179 8.4437 8.5870 8.6019 9.1187 9.1195 10.4154 10.4695 10.9182 10.9358 14.0727 14.0853 17.0355 17.0447 17.6369 17.6844 17.9687 17.9777 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0000 ( 1330 PWs) bands (ev): -48.7679 -48.7679 -23.0886 -23.0886 -15.5034 -15.5034 -15.3073 -15.3073 -5.6727 -5.6727 2.7749 2.7749 4.7485 4.7485 6.9128 6.9128 8.3071 8.3071 12.0057 12.0057 12.4636 12.4636 13.5124 13.5124 16.0983 16.0983 17.3669 17.3669 18.9758 18.9759 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.1228 ( 1335 PWs) bands (ev): -48.7676 -48.7676 -23.0910 -23.0907 -15.5173 -15.5130 -15.3089 -15.3074 -5.5919 -5.5749 1.9012 1.9309 5.8088 5.8249 7.0263 7.0822 8.3065 8.3171 11.7430 11.8662 11.8988 11.9418 13.8543 13.9423 16.5237 16.5442 17.6165 17.7121 18.5633 18.6302 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.2456 ( 1331 PWs) bands (ev): -48.7669 -48.7669 -23.0958 -23.0954 -15.5454 -15.5403 -15.3088 -15.3072 -5.3784 -5.3552 0.7962 0.8254 7.3406 7.4022 7.5505 7.5710 8.3112 8.3255 10.7863 10.9346 11.5977 11.6345 14.3770 14.4651 17.2519 17.3704 17.9471 17.9503 18.1666 18.3814 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.3683 ( 1328 PWs) bands (ev): -48.7664 -48.7664 -23.0995 -23.0993 -15.5670 -15.5648 -15.3068 -15.3062 -5.1779 -5.1666 0.1402 0.1529 7.7998 7.8551 8.3103 8.3180 8.8988 8.9142 9.9663 10.0622 11.4404 11.4558 14.5663 14.6091 17.1581 17.2557 17.8542 17.9322 18.3242 18.4096 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 1340 PWs) bands (ev): -48.7577 -48.7577 -23.1281 -23.1281 -15.6320 -15.6320 -15.3543 -15.3543 -5.3886 -5.3886 2.5244 2.5244 5.0330 5.0330 6.3978 6.3978 8.5187 8.5187 11.6272 11.6272 12.2576 12.2576 13.1793 13.1793 16.7062 16.7062 17.9582 17.9582 19.3922 19.3922 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 0.8560 0.8560 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1228 ( 1333 PWs) bands (ev): -48.7574 -48.7574 -23.1300 -23.1294 -15.6375 -15.6307 -15.3609 -15.3590 -5.3633 -5.3313 1.9029 1.9528 5.8530 5.8803 6.4866 6.5910 8.4049 8.4129 11.5320 11.7399 11.7803 11.8070 13.5534 13.6510 16.9632 16.9947 18.0900 18.1690 19.0095 19.0844 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2456 ( 1334 PWs) bands (ev): -48.7568 -48.7568 -23.1338 -23.1330 -15.6450 -15.6363 -15.3725 -15.3698 -5.2722 -5.2307 1.0612 1.1096 6.7959 6.9492 7.3760 7.3808 8.1794 8.1887 10.6255 10.8707 11.9535 11.9796 14.2688 14.3514 17.2736 17.3514 18.3898 18.3983 18.5667 18.6807 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.3683 ( 1333 PWs) bands (ev): -48.7562 -48.7562 -23.1366 -23.1363 -15.6496 -15.6457 -15.3788 -15.3774 -5.1804 -5.1612 0.5793 0.5993 7.1856 7.2727 8.0154 8.0195 8.6678 8.7096 9.7934 9.9567 12.1315 12.1435 14.8920 14.9419 17.1813 17.2993 17.7167 17.7927 18.8891 19.0598 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0000 ( 1330 PWs) bands (ev): -48.7510 -48.7510 -23.1539 -23.1539 -15.7300 -15.7300 -15.3642 -15.3642 -5.2056 -5.2056 2.3682 2.3682 5.0614 5.0614 6.2561 6.2561 8.6436 8.6436 11.4080 11.4080 12.0924 12.0924 13.1274 13.1274 17.0879 17.0879 18.5535 18.5535 19.8215 19.8215 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 0.9963 0.9963 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.1228 ( 1333 PWs) bands (ev): -48.7507 -48.7507 -23.1558 -23.1550 -15.7325 -15.7250 -15.3715 -15.3701 -5.2192 -5.1769 1.8791 1.9393 5.7610 5.7659 6.3458 6.4614 8.4397 8.4455 11.4748 11.7017 11.7571 11.8236 13.3552 13.4363 17.2677 17.2772 18.5885 18.6641 19.5152 19.5565 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.2456 ( 1337 PWs) bands (ev): -48.7501 -48.7501 -23.1590 -23.1580 -15.7317 -15.7219 -15.3856 -15.3834 -5.2089 -5.1558 1.2110 1.2680 6.4824 6.6920 7.2677 7.2779 8.0752 8.0819 10.6967 11.0293 12.2353 12.2551 13.9621 14.0143 17.6175 17.6594 18.7275 18.7857 18.9390 18.9738 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.3683 ( 1343 PWs) bands (ev): -48.7496 -48.7496 -23.1614 -23.1609 -15.7286 -15.7240 -15.3948 -15.3937 -5.1829 -5.1591 0.8407 0.8634 6.8198 6.9264 7.8354 7.8381 8.5432 8.6022 9.8792 10.0918 12.6436 12.6548 14.6046 14.6256 17.6984 17.8435 18.0929 18.2629 18.9905 19.0979 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 1333 PWs) bands (ev): -48.7706 -48.7706 -23.0803 -23.0763 -15.4792 -15.4742 -15.2964 -15.2748 -5.7602 -5.7382 2.8443 2.8455 4.6416 4.6604 7.0864 7.1452 8.1667 8.2743 11.9781 12.0044 12.6384 12.6525 13.6277 13.6590 15.8837 15.9331 17.2041 17.3457 18.8087 18.8896 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.1228 ( 1332 PWs) bands (ev): -48.7703 -48.7703 -23.0825 -23.0786 -15.4942 -15.4887 -15.2952 -15.2739 -5.6592 -5.6364 1.8910 1.9197 5.7851 5.8010 7.2236 7.2904 8.2019 8.2939 11.6822 11.7496 12.1141 12.1383 13.9430 14.0263 16.3513 16.4071 17.5062 17.6898 18.4224 18.5416 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.2456 ( 1329 PWs) bands (ev): -48.7696 -48.7696 -23.0875 -23.0837 -15.5281 -15.5220 -15.2915 -15.2710 -5.4097 -5.3893 0.7139 0.7518 7.4767 7.5038 7.6186 7.6967 8.3034 8.3618 10.8436 10.9748 11.5288 11.6094 14.3768 14.4550 17.2258 17.3082 17.8073 17.8922 18.0016 18.3068 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.3683 ( 1331 PWs) bands (ev): -48.7691 -48.7691 -23.0916 -23.0879 -15.5550 -15.5492 -15.2880 -15.2682 -5.1774 -5.1686 0.0024 0.0446 8.0237 8.0692 8.2919 8.3200 9.0187 9.0281 10.0600 10.1525 11.2202 11.3303 14.4282 14.4585 17.1140 17.2057 17.9673 18.0150 18.1879 18.2874 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0000 ( 1326 PWs) bands (ev): -48.7610 -48.7610 -23.1199 -23.1097 -15.5787 -15.5631 -15.3727 -15.3484 -5.5071 -5.4528 2.6074 2.6112 4.9870 5.0418 6.5316 6.5678 8.2695 8.4164 11.3865 11.4295 12.7161 12.7475 13.2641 13.3309 16.3873 16.4505 17.7453 17.9220 19.0012 19.1650 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 0.0116 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.1228 ( 1337 PWs) bands (ev): -48.7607 -48.7607 -23.1218 -23.1118 -15.5824 -15.5697 -15.3786 -15.3517 -5.4486 -5.3967 1.9099 1.9680 5.8909 5.9298 6.6631 6.7396 8.2138 8.3215 11.2573 11.3872 12.1523 12.2009 13.7541 13.8710 16.6822 16.7659 17.9382 18.1323 18.6759 18.8399 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.2456 ( 1331 PWs) bands (ev): -48.7601 -48.7601 -23.1257 -23.1160 -15.5928 -15.5858 -15.3883 -15.3569 -5.3072 -5.2670 0.9645 1.0547 7.0213 7.1403 7.4115 7.4314 8.1490 8.1935 10.6006 10.8103 11.8198 11.9145 14.4424 14.5529 17.0337 17.1584 18.1883 18.2815 18.4094 18.6646 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.3683 ( 1336 PWs) bands (ev): -48.7596 -48.7596 -23.1289 -23.1195 -15.6033 -15.6010 -15.3932 -15.3593 -5.1780 -5.1624 0.4022 0.5121 7.3938 7.4512 8.0175 8.0375 8.8384 8.8640 9.8218 9.9561 11.7714 11.9311 14.9044 14.9595 17.0530 17.2185 17.5924 17.7327 18.7117 18.8747 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0000 ( 1328 PWs) bands (ev): -48.7526 -48.7526 -23.1552 -23.1396 -15.7086 -15.6616 -15.3934 -15.3816 -5.2877 -5.2061 2.4118 2.4176 5.1545 5.2332 6.2819 6.2989 8.3096 8.4755 10.9302 10.9830 12.7137 12.7587 13.1709 13.2714 16.6282 16.7152 18.4896 18.7421 19.4232 19.5917 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 0.9167 0.0068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.1228 ( 1332 PWs) bands (ev): -48.7523 -48.7523 -23.1566 -23.1412 -15.7060 -15.6628 -15.4014 -15.3871 -5.2692 -5.1935 1.8952 1.9738 5.8952 5.9364 6.3883 6.4960 8.1636 8.2612 10.9958 11.1877 12.2478 12.3515 13.5663 13.6888 16.8089 16.9036 18.5323 18.7940 19.1836 19.3341 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.2456 ( 1338 PWs) bands (ev): -48.7517 -48.7517 -23.1597 -23.1448 -15.7012 -15.6667 -15.4177 -15.3979 -5.2242 -5.1691 1.1575 1.2945 6.6182 6.7858 7.3228 7.3511 7.9628 7.9869 10.6321 10.9503 12.1116 12.1956 14.2332 14.3356 17.0523 17.1512 18.5379 18.7126 18.8464 19.0687 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.3683 ( 1335 PWs) bands (ev): -48.7511 -48.7511 -23.1621 -23.1476 -15.6981 -15.6716 -15.4289 -15.4050 -5.1790 -5.1588 0.7237 0.8969 6.8625 6.9319 7.8801 7.9100 8.6276 8.6713 9.9038 10.0972 12.2738 12.4738 14.8477 14.9380 17.0384 17.1127 18.0785 18.1764 18.9291 19.1728 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.0000 ( 1328 PWs) bands (ev): -48.7492 -48.7492 -23.1692 -23.1515 -15.7620 -15.7032 -15.3974 -15.3904 -5.2016 -5.1094 2.3374 2.3438 5.1588 5.2343 6.2579 6.2808 8.3085 8.4823 10.7626 10.8187 12.7030 12.7476 13.2202 13.3357 16.6543 16.7514 18.9093 19.2381 19.6635 19.8236 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 0.2267 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.1228 ( 1334 PWs) bands (ev): -48.7490 -48.7490 -23.1705 -23.1530 -15.7580 -15.7029 -15.4054 -15.3961 -5.1997 -5.1150 1.8823 1.9673 5.8480 5.8674 6.3628 6.4772 8.1274 8.2184 10.9188 11.1363 12.3317 12.4659 13.4780 13.6029 16.8151 16.9214 18.8402 19.1465 19.5384 19.6361 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.2456 ( 1343 PWs) bands (ev): -48.7483 -48.7483 -23.1733 -23.1564 -15.7497 -15.7034 -15.4220 -15.4077 -5.1930 -5.1327 1.2250 1.3801 6.4763 6.6676 7.2919 7.3231 7.8799 7.8842 10.7330 11.1161 12.2253 12.2930 14.0327 14.1416 17.1721 17.3316 18.5719 18.8640 19.1529 19.2984 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.3683 ( 1343 PWs) bands (ev): -48.7478 -48.7478 -23.1755 -23.1590 -15.7435 -15.7052 -15.4339 -15.4157 -5.1794 -5.1577 0.8408 1.0394 6.6631 6.7374 7.8479 7.8809 8.5345 8.5816 10.0371 10.2635 12.4445 12.6647 14.5836 14.7150 17.4498 17.6350 18.2307 18.4342 18.6374 18.8174 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 1329 PWs) bands (ev): -48.7532 -48.7532 -23.1555 -23.1337 -15.6845 -15.6139 -15.4226 -15.4110 -5.3193 -5.2055 2.4349 2.4431 5.2586 5.3989 6.3164 6.3210 8.0366 8.2700 10.6734 10.7295 13.0943 13.1635 13.2455 13.3973 16.3553 16.4412 18.5672 18.8731 19.1524 19.3820 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 0.9997 0.9500 0.0437 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.1228 ( 1327 PWs) bands (ev): -48.7529 -48.7529 -23.1567 -23.1353 -15.6803 -15.6167 -15.4317 -15.4153 -5.2928 -5.1948 1.9082 2.0022 6.0104 6.1017 6.4437 6.5164 7.9045 8.0521 10.7592 10.9463 12.4988 12.5557 13.7982 13.9310 16.5092 16.6033 18.5753 18.7960 19.0275 19.2008 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.2456 ( 1339 PWs) bands (ev): -48.7523 -48.7523 -23.1600 -23.1392 -15.6725 -15.6248 -15.4506 -15.4237 -5.2308 -5.1722 1.1402 1.3237 6.7344 6.8600 7.3276 7.3773 7.8632 7.9042 10.5644 10.8680 12.0676 12.1895 14.4828 14.6214 16.6510 16.7450 18.4963 18.6261 18.8367 19.1022 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.3683 ( 1335 PWs) bands (ev): -48.7518 -48.7518 -23.1623 -23.1421 -15.6675 -15.6327 -15.4638 -15.4285 -5.1755 -5.1585 0.6829 0.9236 6.8633 6.9029 7.8795 7.9295 8.7215 8.7417 9.9545 10.1238 12.0436 12.3258 15.0582 15.1860 16.5506 16.6213 18.1961 18.3738 18.9142 19.1234 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.0000 ( 1327 PWs) bands (ev): -48.7481 -48.7481 -23.1786 -23.1492 -15.7594 -15.6383 -15.4599 -15.4466 -5.1970 -5.0455 2.3315 2.3422 5.3831 5.5799 6.3431 6.3589 7.7323 8.0086 10.2530 10.3149 13.3482 13.4000 13.5020 13.6822 15.9669 16.0242 19.3202 19.4462 19.5971 19.8480 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.1228 ( 1332 PWs) bands (ev): -48.7478 -48.7478 -23.1797 -23.1508 -15.7525 -15.6389 -15.4648 -15.4561 -5.1925 -5.0662 1.9021 2.0156 6.0539 6.1754 6.4595 6.5579 7.5718 7.7264 10.4805 10.7024 12.8483 12.9329 13.8313 13.9865 16.1357 16.1952 18.9933 19.0933 19.6626 19.8677 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.2456 ( 1336 PWs) bands (ev): -48.7472 -48.7472 -23.1822 -23.1542 -15.7373 -15.6418 -15.4770 -15.4739 -5.1820 -5.1145 1.2472 1.4938 6.5797 6.7120 7.3279 7.4076 7.5993 7.6357 10.7105 11.1223 12.1799 12.2679 14.3178 14.5072 16.5477 16.6199 18.4181 18.6129 19.4302 19.5248 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.3683 ( 1346 PWs) bands (ev): -48.7467 -48.7467 -23.1843 -23.1571 -15.7258 -15.6457 -15.4924 -15.4801 -5.1720 -5.1564 0.8559 1.1853 6.4990 6.5365 7.9422 8.0022 8.5207 8.5482 10.3601 10.5833 11.9603 12.2985 14.7620 15.0060 16.8331 16.8920 18.1649 18.4056 18.9012 18.9936 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 1323 PWs) bands (ev): -48.7463 -48.7463 -23.1876 -23.1528 -15.7759 -15.5835 -15.5372 -15.4715 -5.1608 -4.9822 2.3043 2.3170 5.4869 5.7608 6.5437 6.5508 7.2619 7.6236 10.0002 10.0646 13.6486 13.6741 13.8566 14.0761 15.3949 15.4102 19.3514 19.6208 19.8626 20.3726 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 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 0.1228 ( 1320 PWs) bands (ev): -48.7460 -48.7460 -23.1884 -23.1542 -15.7671 -15.5803 -15.5454 -15.4817 -5.1620 -5.0162 1.9090 2.0354 6.1248 6.3164 6.7697 6.7818 7.0401 7.2720 10.2758 10.5023 13.2220 13.2331 13.9810 14.1959 15.6619 15.6780 19.0649 19.1038 19.9902 20.2694 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 0.2048 0.1026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2456 ( 1350 PWs) bands (ev): -48.7454 -48.7454 -23.1912 -23.1581 -15.7478 -15.5736 -15.5639 -15.5049 -5.1648 -5.0934 1.2862 1.5777 6.6049 6.7127 7.3276 7.4091 7.4607 7.4652 10.7720 11.2395 12.1907 12.2271 14.3328 14.5946 16.3575 16.3764 18.2323 18.4127 19.7797 19.7848 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.3683 ( 1350 PWs) bands (ev): -48.7449 -48.7449 -23.1930 -23.1608 -15.7318 -15.5784 -15.5679 -15.5230 -5.1669 -5.1561 0.9107 1.3033 6.3405 6.3716 8.1033 8.1219 8.3750 8.4025 11.0707 11.2053 11.2901 11.7010 14.7247 15.0216 17.1274 17.1444 17.4349 17.7131 19.3355 19.7635 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.2035 ev ! total energy = -166.25096398 Ry Harris-Foulkes estimate = -166.25096396 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -22.43229232 Ry hartree contribution = 22.95544043 Ry xc contribution = -53.12355815 Ry ewald contribution = -113.65052081 Ry smearing contrib. (-TS) = -0.00003314 Ry convergence has been achieved in 10 iterations Writing output data file HfN2.save init_run : 5.22s CPU 20.62s WALL ( 1 calls) electrons : 30.45s CPU 33.92s WALL ( 1 calls) Called by init_run: wfcinit : 1.06s CPU 2.25s WALL ( 1 calls) potinit : 0.51s CPU 2.64s WALL ( 1 calls) Called by electrons: c_bands : 25.27s CPU 25.80s WALL ( 10 calls) sum_band : 3.86s CPU 4.76s WALL ( 10 calls) v_of_rho : 0.30s CPU 1.70s WALL ( 11 calls) v_h : 0.04s CPU 0.05s WALL ( 11 calls) v_xc : 0.25s CPU 0.96s WALL ( 11 calls) newd : 0.77s CPU 1.11s WALL ( 11 calls) mix_rho : 0.31s CPU 1.40s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.08s WALL ( 1008 calls) cegterg : 24.20s CPU 24.39s WALL ( 480 calls) Called by sum_band: sum_band:bec : 0.28s CPU 0.42s WALL ( 480 calls) addusdens : 0.17s CPU 0.28s WALL ( 10 calls) Called by *egterg: h_psi : 13.36s CPU 14.51s WALL ( 1806 calls) s_psi : 0.96s CPU 1.18s WALL ( 1806 calls) g_psi : 0.01s CPU 0.02s WALL ( 1278 calls) cdiaghg : 5.95s CPU 5.82s WALL ( 1758 calls) cegterg:over : 1.86s CPU 1.59s WALL ( 1278 calls) cegterg:upda : 0.04s CPU 0.33s WALL ( 1278 calls) cegterg:last : 0.01s CPU 0.09s WALL ( 480 calls) Called by h_psi: h_psi:vloc : 11.13s CPU 11.72s WALL ( 1806 calls) h_psi:vnl : 2.21s CPU 2.77s WALL ( 1806 calls) add_vuspsi : 0.38s CPU 0.76s WALL ( 1806 calls) General routines calbec : 2.49s CPU 2.40s WALL ( 2286 calls) fft : 0.88s CPU 2.50s WALL ( 325 calls) ffts : 0.03s CPU 0.14s WALL ( 84 calls) fftw : 13.02s CPU 13.55s WALL ( 170824 calls) interpolate : 0.11s CPU 0.28s WALL ( 84 calls) Parallel routines fft_scatter : 10.16s CPU 10.70s WALL ( 171233 calls) PWSCF : 0m41.35s CPU 1m28.27s WALL This run was terminated on: 17:30:37 30Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=