Program PWSCF v.5.1.1 starts on 27Aug2015 at 16:27:48 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 22 13 4 477 201 37 Max 23 14 5 480 219 39 Sum 1069 625 199 22995 10177 1807 bravais-lattice index = 14 lattice parameter (alat) = 6.8669 a.u. unit-cell volume = 228.9667 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 327.0000 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)= 6.866927 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) 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 C read from file: /home/autes/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 Hf 12.00 178.49000 Hf( 1.00) C 4.00 12.01070 C( 1.00) 6 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -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 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 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 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] 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 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 Cartesian axes number of k points= 65 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1530931), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.4592793), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0019531 k( 6) = ( 0.0000000 0.1443376 -0.0510310), wk = 0.0117188 k( 7) = ( 0.0000000 0.1443376 0.1020621), wk = 0.0117188 k( 8) = ( 0.0000000 0.1443376 0.2551552), wk = 0.0117188 k( 9) = ( 0.0000000 0.1443376 0.4082483), wk = 0.0117188 k( 10) = ( 0.0000000 0.1443376 -0.6634035), wk = 0.0117188 k( 11) = ( 0.0000000 0.1443376 -0.5103104), wk = 0.0117188 k( 12) = ( 0.0000000 0.1443376 -0.3572173), wk = 0.0117188 k( 13) = ( 0.0000000 0.1443376 -0.2041241), wk = 0.0117188 k( 14) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0117188 k( 15) = ( 0.0000000 0.2886751 0.0510310), wk = 0.0117188 k( 16) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0117188 k( 17) = ( 0.0000000 0.2886751 0.3572173), wk = 0.0117188 k( 18) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0117188 k( 19) = ( 0.0000000 0.2886751 -0.5613414), wk = 0.0117188 k( 20) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0117188 k( 21) = ( 0.0000000 0.2886751 -0.2551552), wk = 0.0117188 k( 22) = ( 0.0000000 0.4330127 -0.1530931), wk = 0.0117188 k( 23) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0117188 k( 24) = ( 0.0000000 0.4330127 0.1530931), wk = 0.0117188 k( 25) = ( 0.0000000 0.4330127 0.3061862), wk = 0.0117188 k( 26) = ( 0.0000000 0.4330127 -0.7654655), wk = 0.0117188 k( 27) = ( 0.0000000 0.4330127 -0.6123724), wk = 0.0117188 k( 28) = ( 0.0000000 0.4330127 -0.4592793), wk = 0.0117188 k( 29) = ( 0.0000000 0.4330127 -0.3061862), wk = 0.0117188 k( 30) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0058594 k( 31) = ( 0.0000000 -0.5773503 0.3572173), wk = 0.0117188 k( 32) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0117188 k( 33) = ( 0.0000000 -0.5773503 0.6634035), wk = 0.0117188 k( 34) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0058594 k( 35) = ( 0.1250000 0.2165064 -0.1530931), wk = 0.0234375 k( 36) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0117188 k( 37) = ( 0.1250000 0.2165064 0.3061862), wk = 0.0234375 k( 38) = ( 0.1250000 0.2165064 -0.7654655), wk = 0.0234375 k( 39) = ( 0.1250000 0.2165064 -0.6123724), wk = 0.0117188 k( 40) = ( 0.1250000 0.3608439 -0.2041241), wk = 0.0234375 k( 41) = ( 0.1250000 0.3608439 -0.0510310), wk = 0.0234375 k( 42) = ( 0.1250000 0.3608439 0.1020621), wk = 0.0234375 k( 43) = ( 0.1250000 0.3608439 0.2551552), wk = 0.0234375 k( 44) = ( 0.1250000 0.3608439 -0.8164966), wk = 0.0234375 k( 45) = ( 0.1250000 0.3608439 -0.6634035), wk = 0.0234375 k( 46) = ( 0.1250000 0.3608439 -0.5103104), wk = 0.0234375 k( 47) = ( 0.1250000 0.3608439 -0.3572173), wk = 0.0234375 k( 48) = ( 0.1250000 -0.6495191 0.1530931), wk = 0.0234375 k( 49) = ( 0.1250000 -0.6495191 0.3061862), wk = 0.0234375 k( 50) = ( 0.1250000 -0.6495191 0.4592793), wk = 0.0234375 k( 51) = ( 0.1250000 -0.6495191 0.6123724), wk = 0.0234375 k( 52) = ( 0.1250000 -0.6495191 -0.4592793), wk = 0.0234375 k( 53) = ( 0.1250000 -0.6495191 -0.3061862), wk = 0.0234375 k( 54) = ( 0.1250000 -0.6495191 -0.1530931), wk = 0.0234375 k( 55) = ( 0.1250000 -0.6495191 0.0000000), wk = 0.0234375 k( 56) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.0234375 k( 57) = ( 0.2500000 -0.7216878 0.2551552), wk = 0.0234375 k( 58) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0117188 k( 59) = ( 0.2500000 -0.7216878 -0.3572173), wk = 0.0234375 k( 60) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0117188 k( 61) = ( 0.2500000 -0.5773503 0.0510310), wk = 0.0234375 k( 62) = ( 0.2500000 -0.5773503 0.2041241), wk = 0.0117188 k( 63) = ( 0.2500000 -0.5773503 0.5103104), wk = 0.0234375 k( 64) = ( 0.2500000 -0.5773503 -0.5613414), wk = 0.0234375 k( 65) = ( 0.2500000 -0.5773503 -0.4082483), wk = 0.0117188 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0019531 k( 6) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0117188 k( 7) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0117188 k( 8) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0117188 k( 9) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0117188 k( 10) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0117188 k( 11) = ( 0.0000000 0.1250000 -0.3750000), wk = 0.0117188 k( 12) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0117188 k( 13) = ( 0.0000000 0.1250000 -0.1250000), wk = 0.0117188 k( 14) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0117188 k( 15) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0117188 k( 16) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0117188 k( 17) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0117188 k( 18) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0117188 k( 19) = ( 0.0000000 0.2500000 -0.3750000), wk = 0.0117188 k( 20) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0117188 k( 21) = ( 0.0000000 0.2500000 -0.1250000), wk = 0.0117188 k( 22) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0117188 k( 23) = ( 0.0000000 0.3750000 0.1250000), wk = 0.0117188 k( 24) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0117188 k( 25) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0117188 k( 26) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0117188 k( 27) = ( 0.0000000 0.3750000 -0.3750000), wk = 0.0117188 k( 28) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0117188 k( 29) = ( 0.0000000 0.3750000 -0.1250000), wk = 0.0117188 k( 30) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0058594 k( 31) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0117188 k( 32) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0117188 k( 33) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0117188 k( 34) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0058594 k( 35) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0234375 k( 36) = ( 0.1250000 0.2500000 0.1250000), wk = 0.0117188 k( 37) = ( 0.1250000 0.2500000 0.3750000), wk = 0.0234375 k( 38) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0234375 k( 39) = ( 0.1250000 0.2500000 -0.3750000), wk = 0.0117188 k( 40) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0234375 k( 41) = ( 0.1250000 0.3750000 0.1250000), wk = 0.0234375 k( 42) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0234375 k( 43) = ( 0.1250000 0.3750000 0.3750000), wk = 0.0234375 k( 44) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0234375 k( 45) = ( 0.1250000 0.3750000 -0.3750000), wk = 0.0234375 k( 46) = ( 0.1250000 0.3750000 -0.2500000), wk = 0.0234375 k( 47) = ( 0.1250000 0.3750000 -0.1250000), wk = 0.0234375 k( 48) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0234375 k( 49) = ( 0.1250000 -0.5000000 0.1250000), wk = 0.0234375 k( 50) = ( 0.1250000 -0.5000000 0.2500000), wk = 0.0234375 k( 51) = ( 0.1250000 -0.5000000 0.3750000), wk = 0.0234375 k( 52) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0234375 k( 53) = ( 0.1250000 -0.5000000 -0.3750000), wk = 0.0234375 k( 54) = ( 0.1250000 -0.5000000 -0.2500000), wk = 0.0234375 k( 55) = ( 0.1250000 -0.5000000 -0.1250000), wk = 0.0234375 k( 56) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0234375 k( 57) = ( 0.2500000 -0.5000000 0.1250000), wk = 0.0234375 k( 58) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0117188 k( 59) = ( 0.2500000 -0.5000000 -0.3750000), wk = 0.0234375 k( 60) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0117188 k( 61) = ( 0.2500000 -0.3750000 0.0000000), wk = 0.0234375 k( 62) = ( 0.2500000 -0.3750000 0.1250000), wk = 0.0117188 k( 63) = ( 0.2500000 -0.3750000 0.3750000), wk = 0.0234375 k( 64) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0234375 k( 65) = ( 0.2500000 -0.3750000 -0.3750000), wk = 0.0117188 Dense grid: 22995 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 10177 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 58, 24) NL pseudopotentials 0.02 Mb ( 29, 48) Each V/rho on FFT grid 0.02 Mb ( 1600) Each G-vector array 0.00 Mb ( 480) G-vector shells 0.00 Mb ( 206) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.08 Mb ( 58, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.04 Mb ( 48, 2, 24) Arrays for rho mixing 0.20 Mb ( 1600, 8) Initial potential from superposition of free atoms starting charge 15.99815, renormalised to 16.00000 Starting wfc are 28 randomized atomic wfcs total cpu time spent up to now is 52.7 secs per-process dynamical memory: 26.7 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 59.9 secs total energy = -137.46384875 Ry Harris-Foulkes estimate = -137.88638863 Ry estimated scf accuracy < 1.01720125 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.36E-03, avg # of iterations = 2.2 total cpu time spent up to now is 63.1 secs total energy = -137.63547640 Ry Harris-Foulkes estimate = -137.63603257 Ry estimated scf accuracy < 0.01524663 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.53E-05, avg # of iterations = 5.0 total cpu time spent up to now is 67.2 secs total energy = -137.63794332 Ry Harris-Foulkes estimate = -137.63822570 Ry estimated scf accuracy < 0.00672511 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.20E-05, avg # of iterations = 1.4 total cpu time spent up to now is 69.5 secs total energy = -137.63815546 Ry Harris-Foulkes estimate = -137.63813737 Ry estimated scf accuracy < 0.00023299 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.46E-06, avg # of iterations = 5.8 total cpu time spent up to now is 73.3 secs total energy = -137.63815337 Ry Harris-Foulkes estimate = -137.63817462 Ry estimated scf accuracy < 0.00003606 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.25E-07, avg # of iterations = 3.2 total cpu time spent up to now is 76.7 secs total energy = -137.63814088 Ry Harris-Foulkes estimate = -137.63820985 Ry estimated scf accuracy < 0.00016359 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.25E-07, avg # of iterations = 3.0 total cpu time spent up to now is 79.7 secs total energy = -137.63817084 Ry Harris-Foulkes estimate = -137.63817107 Ry estimated scf accuracy < 0.00000066 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.15E-09, avg # of iterations = 3.4 total cpu time spent up to now is 83.0 secs total energy = -137.63817096 Ry Harris-Foulkes estimate = -137.63817145 Ry estimated scf accuracy < 0.00000155 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.15E-09, avg # of iterations = 2.6 total cpu time spent up to now is 85.9 secs total energy = -137.63817115 Ry Harris-Foulkes estimate = -137.63817114 Ry estimated scf accuracy < 0.00000005 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.43E-10, avg # of iterations = 3.0 total cpu time spent up to now is 88.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1243 PWs) bands (ev): -50.8101 -50.8101 -25.0770 -25.0770 -17.3003 -17.3003 -17.3003 -17.3003 -0.0792 -0.0792 8.1875 8.1875 8.1875 8.1875 8.2700 8.2700 13.1933 13.1933 13.7874 13.7874 13.7874 13.7874 18.8694 18.8695 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1531 ( 1291 PWs) bands (ev): -50.8088 -50.8088 -25.0864 -25.0864 -17.3371 -17.3371 -17.3080 -17.3080 0.1430 0.1430 7.8669 7.8669 8.2840 8.3158 8.3605 8.3605 13.5508 13.5971 13.5971 13.6955 13.9084 13.9084 18.5207 18.5207 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 1293 PWs) bands (ev): -50.8053 -50.8053 -25.1065 -25.1065 -17.4221 -17.4221 -17.3250 -17.3250 0.6890 0.6890 7.3848 7.3848 8.5078 8.5590 8.5987 8.5987 13.4343 13.4601 13.4601 13.6507 15.0049 15.0049 17.9309 17.9309 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4593 ( 1281 PWs) bands (ev): -50.8018 -50.8018 -25.1265 -25.1265 -17.5044 -17.5044 -17.3418 -17.3418 1.2339 1.2339 7.2832 7.2832 8.6713 8.7097 8.7703 8.7703 13.8232 13.8232 13.9123 14.1220 14.6618 14.6618 16.9448 16.9448 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 1260 PWs) bands (ev): -50.8003 -50.8003 -25.1343 -25.1343 -17.5376 -17.5376 -17.3485 -17.3485 1.4517 1.4517 7.3783 7.3783 8.7286 8.7286 8.8171 8.8171 13.8858 13.8858 14.4693 14.4693 14.5732 14.5732 16.5555 16.5555 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0510 ( 1291 PWs) bands (ev): -50.8088 -50.8088 -25.0864 -25.0864 -17.3371 -17.3371 -17.3080 -17.3080 0.1430 0.1430 7.8669 7.8669 8.2840 8.3158 8.3605 8.3605 13.5508 13.5971 13.5971 13.6955 13.9084 13.9084 18.5207 18.5207 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1021 ( 1299 PWs) bands (ev): -50.8083 -50.8083 -25.0893 -25.0893 -17.3405 -17.3405 -17.3190 -17.3190 0.2181 0.2181 7.7008 7.7008 8.3673 8.3673 8.4602 8.4602 13.0613 13.0613 13.9611 13.9611 14.1972 14.1972 18.7865 18.7865 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.2552 ( 1295 PWs) bands (ev): -50.8055 -50.8055 -25.1062 -25.1046 -17.4079 -17.4023 -17.3364 -17.3362 0.6445 0.6761 7.2812 7.3046 8.5291 8.6134 8.6924 8.7110 12.5992 12.6458 14.0470 14.1061 15.2224 15.2455 17.9822 18.1677 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.4082 ( 1292 PWs) bands (ev): -50.8020 -50.8020 -25.1273 -25.1234 -17.4919 -17.4781 -17.3564 -17.3563 1.1709 1.2570 7.1881 7.1908 8.5934 8.7319 8.8976 8.8986 12.8016 12.8358 14.3229 14.3875 14.8924 14.9778 17.5539 17.6129 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.6634 ( 1280 PWs) bands (ev): -50.7999 -50.7999 -25.1401 -25.1345 -17.5422 -17.5220 -17.3693 -17.3682 1.4756 1.6064 7.3992 7.4538 8.5327 8.6396 8.9529 8.9678 13.1630 13.2015 14.2306 14.2312 14.5314 14.5857 16.9182 17.0286 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.5103 ( 1285 PWs) bands (ev): -50.8004 -50.8004 -25.1375 -25.1319 -17.5322 -17.5109 -17.3671 -17.3650 1.4036 1.5333 7.3805 7.4651 8.5225 8.5612 8.9061 8.9258 13.4983 13.5230 13.7787 13.8209 14.5356 14.6422 17.2108 17.3211 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3572 ( 1295 PWs) bands (ev): -50.8032 -50.8032 -25.1207 -25.1168 -17.4680 -17.4519 -17.3496 -17.3473 0.9887 1.0723 7.2709 7.3011 8.5572 8.5659 8.7607 8.7617 12.9601 13.0973 13.9766 14.1396 14.9530 15.0628 17.4885 17.6061 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.2041 ( 1303 PWs) bands (ev): -50.8067 -50.8067 -25.0997 -25.0981 -17.3869 -17.3799 -17.3251 -17.3239 0.4606 0.4912 7.5041 7.5286 8.4177 8.4688 8.4975 8.5646 13.0605 13.1757 13.7128 13.8322 14.7835 14.7908 18.0142 18.3122 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 1293 PWs) bands (ev): -50.8053 -50.8053 -25.1065 -25.1065 -17.4221 -17.4221 -17.3250 -17.3250 0.6890 0.6890 7.3848 7.3848 8.5078 8.5590 8.5987 8.5987 13.4343 13.4601 13.4601 13.6507 15.0049 15.0049 17.9309 17.9309 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0510 ( 1295 PWs) bands (ev): -50.8055 -50.8055 -25.1062 -25.1046 -17.4079 -17.4023 -17.3364 -17.3362 0.6445 0.6761 7.2812 7.3046 8.5291 8.6134 8.6924 8.7110 12.5992 12.6458 14.0470 14.1061 15.2224 15.2455 17.9822 18.1677 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 1299 PWs) bands (ev): -50.8037 -50.8037 -25.1160 -25.1160 -17.4326 -17.4326 -17.3618 -17.3618 0.9570 0.9570 6.9199 6.9199 8.8867 8.8867 9.0627 9.0627 11.7685 11.7685 14.4549 14.4549 16.0693 16.0693 17.9401 17.9401 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3572 ( 1286 PWs) bands (ev): -50.8009 -50.8009 -25.1336 -25.1297 -17.4950 -17.4806 -17.3863 -17.3857 1.3650 1.4545 6.7970 6.7974 8.9834 9.1362 9.3304 9.3441 11.6374 11.6485 14.7202 14.7226 15.3041 15.4192 17.2662 17.2741 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 1281 PWs) bands (ev): -50.7987 -50.7987 -25.1476 -25.1397 -17.5419 -17.5097 -17.4106 -17.4054 1.6481 1.8404 7.1357 7.1510 8.6944 8.9539 9.4043 9.4478 11.8687 11.8712 14.1980 14.2744 14.5981 14.7405 16.7737 16.9373 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.5613 ( 1285 PWs) bands (ev): -50.7986 -50.7986 -25.1496 -25.1402 -17.5493 -17.5052 -17.4186 -17.4070 1.6567 1.8917 7.6681 7.7129 8.1606 8.3966 9.2987 9.3498 12.0217 12.0962 13.6006 13.7875 14.7845 14.8439 17.1656 17.5021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 1304 PWs) bands (ev): -50.8004 -50.8004 -25.1388 -25.1310 -17.5184 -17.4816 -17.3937 -17.3840 1.3928 1.5778 7.4394 7.5730 8.2653 8.3168 9.0437 9.0877 12.9411 13.0810 13.4382 13.5099 14.6327 14.7862 17.5173 17.7396 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2552 ( 1295 PWs) bands (ev): -50.8032 -50.8032 -25.1207 -25.1168 -17.4680 -17.4519 -17.3496 -17.3473 0.9887 1.0723 7.2709 7.3011 8.5572 8.5659 8.7607 8.7617 12.9601 13.0973 13.9766 14.1396 14.9530 15.0628 17.4885 17.6061 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1531 ( 1281 PWs) bands (ev): -50.8018 -50.8018 -25.1265 -25.1265 -17.5044 -17.5044 -17.3418 -17.3418 1.2339 1.2339 7.2832 7.2832 8.6713 8.7097 8.7703 8.7703 13.8232 13.8232 13.9123 14.1220 14.6618 14.6618 16.9448 16.9448 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 1292 PWs) bands (ev): -50.8020 -50.8020 -25.1273 -25.1234 -17.4919 -17.4781 -17.3564 -17.3563 1.1709 1.2570 7.1881 7.1908 8.5934 8.7319 8.8976 8.8986 12.8016 12.8358 14.3229 14.3875 14.8924 14.9778 17.5539 17.6129 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1531 ( 1286 PWs) bands (ev): -50.8009 -50.8009 -25.1336 -25.1297 -17.4950 -17.4806 -17.3863 -17.3857 1.3650 1.4545 6.7970 6.7974 8.9834 9.1362 9.3304 9.3441 11.6374 11.6485 14.7202 14.7226 15.3041 15.4192 17.2662 17.2741 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.3062 ( 1282 PWs) bands (ev): -50.7990 -50.7990 -25.1420 -25.1420 -17.5203 -17.5203 -17.4043 -17.4043 1.7041 1.7041 6.5089 6.5089 9.5793 9.5793 9.8749 9.8749 10.9707 10.9707 15.0136 15.0136 15.3892 15.3892 16.5517 16.5517 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.7655 ( 1291 PWs) bands (ev): -50.7976 -50.7976 -25.1530 -25.1475 -17.5527 -17.5317 -17.4241 -17.4222 1.8592 1.9997 6.6395 6.6473 9.4984 9.7349 9.9814 10.0170 11.0134 11.0212 14.2273 14.4161 14.8444 15.0531 16.2349 16.3569 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.6124 ( 1288 PWs) bands (ev): -50.7974 -50.7974 -25.1561 -25.1466 -17.5579 -17.5128 -17.4431 -17.4304 1.8392 2.0809 7.1528 7.1581 8.9085 9.3183 9.7193 9.8020 10.9599 11.0478 14.0660 14.2320 14.5417 14.5602 16.8802 16.9324 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.4593 ( 1285 PWs) bands (ev): -50.7986 -50.7986 -25.1496 -25.1402 -17.5493 -17.5052 -17.4186 -17.4070 1.6567 1.8917 7.6681 7.7129 8.1606 8.3966 9.2987 9.3498 12.0217 12.0962 13.6006 13.7875 14.7845 14.8439 17.1656 17.5021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3062 ( 1285 PWs) bands (ev): -50.8004 -50.8004 -25.1375 -25.1319 -17.5322 -17.5109 -17.3671 -17.3650 1.4036 1.5333 7.3805 7.4651 8.5225 8.5612 8.9061 8.9258 13.4983 13.5230 13.7787 13.8209 14.5356 14.6422 17.2108 17.3210 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 1260 PWs) bands (ev): -50.8003 -50.8003 -25.1343 -25.1343 -17.5376 -17.5376 -17.3485 -17.3485 1.4517 1.4517 7.3783 7.3783 8.7286 8.7286 8.8171 8.8171 13.8858 13.8858 14.4693 14.4693 14.5732 14.5732 16.5555 16.5555 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3572 ( 1280 PWs) bands (ev): -50.7999 -50.7999 -25.1401 -25.1345 -17.5422 -17.5220 -17.3693 -17.3682 1.4756 1.6064 7.3992 7.4538 8.5327 8.6396 8.9529 8.9678 13.1630 13.2015 14.2306 14.2312 14.5314 14.5857 16.9182 17.0286 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 1281 PWs) bands (ev): -50.7987 -50.7987 -25.1476 -25.1397 -17.5419 -17.5097 -17.4106 -17.4054 1.6481 1.8404 7.1357 7.1510 8.6944 8.9539 9.4043 9.4478 11.8687 11.8712 14.1980 14.2744 14.5981 14.7405 16.7737 16.9373 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6634 ( 1291 PWs) bands (ev): -50.7976 -50.7976 -25.1530 -25.1475 -17.5527 -17.5317 -17.4241 -17.4222 1.8592 1.9997 6.6395 6.6473 9.4984 9.7349 9.9814 10.0170 11.0134 11.0212 14.2273 14.4161 14.8444 15.0531 16.2349 16.3569 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 1298 PWs) bands (ev): -50.7972 -50.7972 -25.1531 -25.1531 -17.5561 -17.5561 -17.4220 -17.4220 2.0010 2.0010 6.4354 6.4354 9.9325 9.9325 10.3310 10.3310 10.8854 10.8854 14.4144 14.4144 15.2500 15.2500 15.8091 15.8091 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.1531 ( 1295 PWs) bands (ev): -50.8055 -50.8055 -25.1062 -25.1046 -17.4079 -17.4023 -17.3364 -17.3362 0.6445 0.6761 7.2812 7.3046 8.5291 8.6134 8.6924 8.7110 12.5992 12.6458 14.0470 14.1061 15.2224 15.2455 17.9822 18.1677 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 1303 PWs) bands (ev): -50.8067 -50.8067 -25.0997 -25.0981 -17.3869 -17.3799 -17.3251 -17.3239 0.4606 0.4912 7.5041 7.5286 8.4177 8.4688 8.4975 8.5646 13.0605 13.1757 13.7128 13.8322 14.7835 14.7908 18.0142 18.3122 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.3062 ( 1291 PWs) bands (ev): -50.8027 -50.8027 -25.1235 -25.1192 -17.4667 -17.4490 -17.3663 -17.3620 1.0662 1.1579 7.0722 7.1106 8.6598 8.6874 8.9648 9.0157 12.2749 12.3396 14.3589 14.4198 15.2456 15.3596 17.7215 17.8465 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.7655 ( 1286 PWs) bands (ev): -50.7999 -50.7999 -25.1410 -25.1335 -17.5254 -17.4943 -17.3953 -17.3882 1.4717 1.6486 7.2551 7.3570 8.4382 8.5218 9.1834 9.3143 12.4354 12.4804 13.8160 14.0188 14.7809 14.8962 17.1591 17.3566 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.6124 ( 1272 PWs) bands (ev): -50.7987 -50.7987 -25.1479 -25.1392 -17.5493 -17.5128 -17.4066 -17.3991 1.6306 1.8464 7.5985 7.7123 8.2205 8.2825 9.2570 9.4200 12.1788 12.2274 13.8922 14.0755 14.5833 14.6931 17.2398 17.3631 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.2041 ( 1292 PWs) bands (ev): -50.8020 -50.8020 -25.1273 -25.1234 -17.4919 -17.4781 -17.3564 -17.3563 1.1709 1.2570 7.1881 7.1908 8.5934 8.7319 8.8976 8.8986 12.8016 12.8358 14.3229 14.3875 14.8924 14.9778 17.5539 17.6129 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0510 ( 1295 PWs) bands (ev): -50.8032 -50.8032 -25.1207 -25.1168 -17.4680 -17.4519 -17.3496 -17.3473 0.9887 1.0723 7.2709 7.3011 8.5572 8.5659 8.7607 8.7617 12.9601 13.0973 13.9766 14.1396 14.9530 15.0628 17.4885 17.6061 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1021 ( 1291 PWs) bands (ev): -50.8027 -50.8027 -25.1235 -25.1192 -17.4667 -17.4490 -17.3663 -17.3620 1.0662 1.1579 7.0722 7.1106 8.6598 8.6874 8.9648 9.0157 12.2749 12.3396 14.3589 14.4198 15.2456 15.3596 17.7215 17.8465 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.2552 ( 1286 PWs) bands (ev): -50.8009 -50.8009 -25.1336 -25.1297 -17.4950 -17.4806 -17.3863 -17.3857 1.3650 1.4545 6.7970 6.7974 8.9834 9.1362 9.3304 9.3441 11.6374 11.6485 14.7202 14.7226 15.3041 15.4192 17.2662 17.2741 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.8165 ( 1289 PWs) bands (ev): -50.7988 -50.7988 -25.1471 -25.1403 -17.5335 -17.5068 -17.4163 -17.4108 1.6664 1.8337 6.8404 6.8928 8.9772 9.0328 9.6658 9.8416 11.4704 11.4850 14.0298 14.3017 15.0620 15.1242 16.6461 16.8616 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.6634 ( 1276 PWs) bands (ev): -50.7976 -50.7976 -25.1549 -25.1450 -17.5520 -17.5065 -17.4436 -17.4308 1.8046 2.0574 7.3172 7.3807 8.5563 8.7090 9.7668 10.0576 11.1132 11.1529 13.7319 14.0007 14.7751 14.9553 16.6178 16.9188 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.5103 ( 1280 PWs) bands (ev): -50.7981 -50.7981 -25.1525 -25.1423 -17.5479 -17.4970 -17.4398 -17.4224 1.7268 1.9851 7.7088 7.9005 8.0504 8.0730 9.5617 9.8157 11.5270 11.5764 13.4938 13.7226 14.9820 15.0219 16.8779 17.1898 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.3572 ( 1286 PWs) bands (ev): -50.7999 -50.7999 -25.1410 -25.1335 -17.5254 -17.4943 -17.3953 -17.3882 1.4717 1.6486 7.2551 7.3570 8.4382 8.5218 9.1834 9.3143 12.4354 12.4804 13.8160 14.0188 14.7809 14.8962 17.1591 17.3566 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.1531 ( 1280 PWs) bands (ev): -50.7999 -50.7999 -25.1401 -25.1345 -17.5422 -17.5220 -17.3693 -17.3682 1.4756 1.6064 7.3992 7.4538 8.5327 8.6396 8.9529 8.9678 13.1630 13.2015 14.2306 14.2312 14.5314 14.5857 16.9182 17.0286 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.3062 ( 1285 PWs) bands (ev): -50.8004 -50.8004 -25.1375 -25.1319 -17.5322 -17.5109 -17.3671 -17.3650 1.4036 1.5333 7.3805 7.4651 8.5225 8.5612 8.9061 8.9258 13.4983 13.5230 13.7787 13.8209 14.5356 14.6422 17.2108 17.3211 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.4593 ( 1286 PWs) bands (ev): -50.7999 -50.7999 -25.1410 -25.1335 -17.5254 -17.4943 -17.3953 -17.3882 1.4717 1.6486 7.2551 7.3570 8.4382 8.5218 9.1834 9.3143 12.4354 12.4804 13.8160 14.0188 14.7809 14.8962 17.1591 17.3566 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.6124 ( 1289 PWs) bands (ev): -50.7988 -50.7988 -25.1471 -25.1403 -17.5335 -17.5068 -17.4163 -17.4108 1.6664 1.8337 6.8404 6.8928 8.9772 9.0328 9.6658 9.8416 11.4704 11.4850 14.0298 14.3017 15.0620 15.1242 16.6461 16.8616 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.4593 ( 1291 PWs) bands (ev): -50.7976 -50.7976 -25.1530 -25.1475 -17.5527 -17.5317 -17.4241 -17.4222 1.8592 1.9997 6.6395 6.6473 9.4984 9.7349 9.9814 10.0170 11.0134 11.0212 14.2273 14.4161 14.8444 15.0531 16.2349 16.3569 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.3062 ( 1290 PWs) bands (ev): -50.7971 -50.7971 -25.1569 -25.1490 -17.5585 -17.5284 -17.4373 -17.4342 1.9036 2.1055 6.8284 6.8409 9.4024 9.4342 10.0945 10.2931 10.7438 10.8227 13.7721 14.1035 15.0471 15.1160 16.0721 16.1448 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495-0.1531 ( 1276 PWs) bands (ev): -50.7976 -50.7976 -25.1549 -25.1450 -17.5520 -17.5065 -17.4436 -17.4308 1.8046 2.0574 7.3172 7.3807 8.5563 8.7090 9.7668 10.0576 11.1132 11.1529 13.7319 14.0007 14.7751 14.9553 16.6178 16.9188 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.6495 0.0000 ( 1272 PWs) bands (ev): -50.7987 -50.7987 -25.1479 -25.1392 -17.5493 -17.5128 -17.4066 -17.3991 1.6306 1.8464 7.5985 7.7123 8.2205 8.2825 9.2570 9.4200 12.1788 12.2274 13.8922 14.0755 14.5833 14.6931 17.2398 17.3631 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 1281 PWs) bands (ev): -50.7987 -50.7987 -25.1476 -25.1397 -17.5419 -17.5097 -17.4106 -17.4054 1.6481 1.8404 7.1357 7.1510 8.6944 8.9539 9.4043 9.4478 11.8687 11.8712 14.1980 14.2744 14.5981 14.7405 16.7737 16.9373 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.2552 ( 1286 PWs) bands (ev): -50.7999 -50.7999 -25.1410 -25.1335 -17.5254 -17.4943 -17.3953 -17.3882 1.4717 1.6486 7.2551 7.3570 8.4382 8.5218 9.1834 9.3143 12.4354 12.4804 13.8160 14.0188 14.7809 14.8962 17.1591 17.3566 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 1304 PWs) bands (ev): -50.8004 -50.8004 -25.1388 -25.1310 -17.5184 -17.4816 -17.3937 -17.3840 1.3928 1.5778 7.4394 7.5730 8.2653 8.3168 9.0437 9.0877 12.9411 13.0810 13.4382 13.5099 14.6327 14.7862 17.5173 17.7396 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.3572 ( 1276 PWs) bands (ev): -50.7976 -50.7976 -25.1549 -25.1450 -17.5520 -17.5065 -17.4436 -17.4308 1.8046 2.0574 7.3172 7.3807 8.5563 8.7090 9.7668 10.0576 11.1132 11.1529 13.7319 14.0007 14.7751 14.9553 16.6178 16.9188 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 1256 PWs) bands (ev): -50.7970 -50.7970 -25.1577 -25.1467 -17.5515 -17.4943 -17.4663 -17.4471 1.8652 2.1512 7.6543 7.6791 8.3399 8.3435 9.9944 10.3653 10.6559 10.7595 13.5468 13.8628 15.0633 15.1240 16.3247 16.4127 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.0510 ( 1285 PWs) bands (ev): -50.7986 -50.7986 -25.1496 -25.1402 -17.5493 -17.5052 -17.4186 -17.4070 1.6567 1.8917 7.6681 7.7129 8.1606 8.3966 9.2987 9.3498 12.0217 12.0962 13.6006 13.7875 14.7845 14.8439 17.1656 17.5021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.2041 ( 1272 PWs) bands (ev): -50.7987 -50.7987 -25.1479 -25.1392 -17.5493 -17.5128 -17.4066 -17.3991 1.6306 1.8464 7.5985 7.7123 8.2205 8.2825 9.2570 9.4200 12.1788 12.2274 13.8922 14.0755 14.5833 14.6931 17.2399 17.3631 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774 0.5103 ( 1280 PWs) bands (ev): -50.7981 -50.7981 -25.1525 -25.1423 -17.5479 -17.4970 -17.4398 -17.4224 1.7268 1.9851 7.7088 7.9005 8.0504 8.0730 9.5617 9.8157 11.5270 11.5764 13.4938 13.7226 14.9820 15.0219 16.8779 17.1898 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774-0.5613 ( 1276 PWs) bands (ev): -50.7976 -50.7976 -25.1549 -25.1450 -17.5520 -17.5065 -17.4436 -17.4308 1.8046 2.0574 7.3172 7.3807 8.5563 8.7090 9.7668 10.0576 11.1132 11.1529 13.7319 14.0007 14.7751 14.9553 16.6178 16.9188 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5774-0.4082 ( 1288 PWs) bands (ev): -50.7974 -50.7974 -25.1561 -25.1466 -17.5579 -17.5128 -17.4431 -17.4304 1.8392 2.0809 7.1528 7.1581 8.9085 9.3183 9.7193 9.8020 10.9599 11.0478 14.0660 14.2320 14.5417 14.5602 16.8802 16.9324 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.5112 ev ! total energy = -137.63817118 Ry Harris-Foulkes estimate = -137.63817116 Ry estimated scf accuracy < 4.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -27.34047552 Ry hartree contribution = 19.24026656 Ry xc contribution = -46.07193501 Ry ewald contribution = -83.46602720 Ry smearing contrib. (-TS) = -0.00000001 Ry convergence has been achieved in 10 iterations Writing output data file HfC.save init_run : 3.39s CPU 23.06s WALL ( 1 calls) electrons : 32.56s CPU 36.36s WALL ( 1 calls) Called by init_run: wfcinit : 1.25s CPU 3.97s WALL ( 1 calls) potinit : 0.36s CPU 2.15s WALL ( 1 calls) Called by electrons: c_bands : 27.20s CPU 27.88s WALL ( 10 calls) sum_band : 3.91s CPU 5.08s WALL ( 10 calls) v_of_rho : 0.24s CPU 1.15s WALL ( 11 calls) v_h : 0.06s CPU 0.12s WALL ( 11 calls) v_xc : 0.17s CPU 0.51s WALL ( 11 calls) newd : 0.74s CPU 1.13s WALL ( 11 calls) mix_rho : 0.41s CPU 1.60s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.08s WALL ( 1365 calls) cegterg : 26.19s CPU 26.47s WALL ( 650 calls) Called by sum_band: sum_band:bec : 0.13s CPU 0.40s WALL ( 650 calls) addusdens : 0.21s CPU 0.32s WALL ( 10 calls) Called by *egterg: h_psi : 14.89s CPU 16.10s WALL ( 2805 calls) s_psi : 0.77s CPU 1.15s WALL ( 2805 calls) g_psi : 0.01s CPU 0.03s WALL ( 2090 calls) cdiaghg : 6.25s CPU 6.15s WALL ( 2740 calls) cegterg:over : 1.75s CPU 1.38s WALL ( 2090 calls) cegterg:upda : 0.06s CPU 0.16s WALL ( 2090 calls) cegterg:last : 0.01s CPU 0.07s WALL ( 650 calls) Called by h_psi: h_psi:vloc : 12.54s CPU 13.48s WALL ( 2805 calls) h_psi:vnl : 2.35s CPU 2.59s WALL ( 2805 calls) add_vuspsi : 0.24s CPU 0.71s WALL ( 2805 calls) General routines calbec : 2.78s CPU 2.11s WALL ( 3455 calls) fft : 0.48s CPU 1.82s WALL ( 325 calls) ffts : 0.03s CPU 0.13s WALL ( 84 calls) fftw : 14.26s CPU 15.17s WALL ( 192076 calls) interpolate : 0.10s CPU 0.21s WALL ( 84 calls) Parallel routines fft_scatter : 11.80s CPU 12.71s WALL ( 192485 calls) PWSCF : 0m41.86s CPU 1m33.46s WALL This run was terminated on: 16:29:17 27Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=