Program PWSCF v.5.1.1 starts on 26Aug2015 at 1:35:21 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 file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized 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 12 3 478 191 32 Max 23 13 4 481 199 37 Sum 1069 583 187 23049 9377 1639 bravais-lattice index = 14 lattice parameter (alat) = 6.9440 a.u. unit-cell volume = 236.7647 (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 = 44.0000 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)= 6.944015 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 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 PseudoPot. # 2 for Y read from file: /home/autes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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 N 5.00 14.00670 N( 1.00) Y 11.00 88.90590 Y( 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: 23049 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 9377 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 50, 24) NL pseudopotentials 0.02 Mb ( 25, 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 ( 192) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.07 Mb ( 50, 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) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 15.99592, renormalised to 16.00000 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 57.5 secs per-process dynamical memory: 26.5 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 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 64.0 secs total energy = -103.97490122 Ry Harris-Foulkes estimate = -104.44351929 Ry estimated scf accuracy < 1.10056213 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.88E-03, avg # of iterations = 2.1 total cpu time spent up to now is 67.3 secs total energy = -104.17787790 Ry Harris-Foulkes estimate = -104.18428251 Ry estimated scf accuracy < 0.03445997 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.15E-04, avg # of iterations = 2.4 total cpu time spent up to now is 70.3 secs total energy = -104.18044303 Ry Harris-Foulkes estimate = -104.18213336 Ry estimated scf accuracy < 0.01254761 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.84E-05, avg # of iterations = 1.8 total cpu time spent up to now is 72.8 secs total energy = -104.18094523 Ry Harris-Foulkes estimate = -104.18098859 Ry estimated scf accuracy < 0.00012363 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.73E-07, avg # of iterations = 5.8 total cpu time spent up to now is 77.4 secs total energy = -104.18094778 Ry Harris-Foulkes estimate = -104.18097139 Ry estimated scf accuracy < 0.00005904 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.69E-07, avg # of iterations = 3.0 total cpu time spent up to now is 80.9 secs total energy = -104.18095955 Ry Harris-Foulkes estimate = -104.18099603 Ry estimated scf accuracy < 0.00012342 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.69E-07, avg # of iterations = 2.1 total cpu time spent up to now is 83.6 secs total energy = -104.18096630 Ry Harris-Foulkes estimate = -104.18096927 Ry estimated scf accuracy < 0.00001331 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.32E-08, avg # of iterations = 1.0 total cpu time spent up to now is 85.8 secs total energy = -104.18096569 Ry Harris-Foulkes estimate = -104.18096703 Ry estimated scf accuracy < 0.00000402 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.52E-08, avg # of iterations = 2.8 total cpu time spent up to now is 88.7 secs total energy = -104.18096649 Ry Harris-Foulkes estimate = -104.18096650 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.40E-10, avg # of iterations = 3.0 total cpu time spent up to now is 92.2 secs total energy = -104.18096650 Ry Harris-Foulkes estimate = -104.18096651 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.40E-10, avg # of iterations = 1.4 total cpu time spent up to now is 94.5 secs total energy = -104.18096649 Ry Harris-Foulkes estimate = -104.18096650 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.22E-10, avg # of iterations = 2.3 total cpu time spent up to now is 97.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1211 PWs) bands (ev): -31.0249 -31.0249 -11.8916 -11.8916 -10.4455 -10.4455 -10.4455 -10.4455 -2.8625 -2.8625 7.4029 7.4029 7.4108 7.4108 7.4108 7.4108 11.2718 11.2718 14.6799 14.6799 14.6799 14.6799 17.9175 17.9177 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 ( 1185 PWs) bands (ev): -31.0155 -31.0155 -11.9364 -11.9364 -10.5402 -10.5402 -10.4598 -10.4598 -2.7087 -2.7087 7.1909 7.1909 7.5013 7.5013 7.5068 7.5108 11.9627 11.9627 14.4201 14.4370 14.4370 14.4563 17.5723 17.5723 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 ( 1176 PWs) bands (ev): -30.9927 -30.9927 -12.0548 -12.0548 -10.7392 -10.7392 -10.4940 -10.4940 -2.3819 -2.3819 7.0500 7.0500 7.7095 7.7095 7.7183 7.7247 13.1818 13.1818 14.2249 14.2416 14.2416 14.2733 17.0299 17.0299 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 ( 1167 PWs) bands (ev): -30.9697 -30.9697 -12.1868 -12.1868 -10.9019 -10.9019 -10.5277 -10.5277 -2.1171 -2.1171 7.3098 7.3098 7.8762 7.8762 7.8877 7.8925 13.6230 13.6230 14.5604 14.5634 14.5634 14.6060 16.4226 16.4226 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 ( 1170 PWs) bands (ev): -30.9601 -30.9601 -12.2450 -12.2450 -10.9601 -10.9601 -10.5416 -10.5416 -2.0255 -2.0255 7.5454 7.5454 7.9314 7.9314 7.9444 7.9444 13.5100 13.5100 14.9885 14.9885 15.0189 15.0189 15.9846 15.9846 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 ( 1185 PWs) bands (ev): -31.0155 -31.0155 -11.9364 -11.9364 -10.5402 -10.5402 -10.4598 -10.4598 -2.7087 -2.7087 7.1909 7.1909 7.5013 7.5013 7.5068 7.5108 11.9627 11.9627 14.4201 14.4370 14.4370 14.4563 17.5723 17.5723 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 ( 1179 PWs) bands (ev): -31.0124 -31.0124 -11.9502 -11.9502 -10.5542 -10.5542 -10.4826 -10.4826 -2.6574 -2.6574 7.0214 7.0214 7.5934 7.5934 7.6073 7.6073 12.1816 12.1816 13.8240 13.8240 14.8743 14.8743 18.0457 18.0458 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 ( 1170 PWs) bands (ev): -30.9940 -30.9940 -12.0539 -12.0270 -10.7295 -10.6919 -10.5200 -10.5195 -2.4002 -2.3774 6.8404 6.8424 7.7741 7.8014 7.8335 7.8357 13.0218 13.0264 13.5151 13.5225 14.9219 14.9365 17.4546 17.4951 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 ( 1174 PWs) bands (ev): -30.9711 -30.9711 -12.1938 -12.1302 -10.9247 -10.8353 -10.5632 -10.5618 -2.1333 -2.0816 7.0510 7.0538 7.9011 7.9429 8.0322 8.0347 13.1398 13.1524 14.0210 14.0464 15.0960 15.1083 17.0295 17.0548 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 ( 1168 PWs) bands (ev): -30.9570 -30.9570 -12.2839 -12.1958 -11.0339 -10.9067 -10.5926 -10.5859 -1.9988 -1.9289 7.4752 7.4835 7.9006 7.9430 8.0916 8.0954 13.0526 13.0706 14.3972 14.4207 15.0720 15.0898 16.7600 16.7640 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 ( 1160 PWs) bands (ev): -30.9602 -30.9602 -12.2662 -12.1765 -11.0188 -10.8850 -10.5888 -10.5773 -2.0295 -1.9591 7.4893 7.5200 7.8284 7.8452 8.0175 8.0225 13.2520 13.2620 14.2698 14.2990 14.8282 14.8308 16.7495 16.7527 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 ( 1167 PWs) bands (ev): -30.9787 -30.9787 -12.1535 -12.0877 -10.8811 -10.7784 -10.5517 -10.5396 -2.2219 -2.1695 7.0896 7.1070 7.8192 7.8288 7.8496 7.8539 13.5702 13.5717 13.7400 13.7686 14.6238 14.6573 16.9324 16.9802 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 ( 1169 PWs) bands (ev): -31.0016 -31.0016 -12.0177 -11.9901 -10.6788 -10.6337 -10.4978 -10.4918 -2.5095 -2.4864 7.0076 7.0085 7.6111 7.6140 7.6947 7.7116 12.8044 12.8132 13.8598 13.8856 14.5168 14.5557 17.3848 17.4428 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 ( 1176 PWs) bands (ev): -30.9927 -30.9927 -12.0548 -12.0548 -10.7392 -10.7392 -10.4940 -10.4940 -2.3819 -2.3819 7.0500 7.0500 7.7095 7.7095 7.7183 7.7247 13.1818 13.1818 14.2249 14.2416 14.2416 14.2733 17.0299 17.0299 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 ( 1170 PWs) bands (ev): -30.9940 -30.9940 -12.0539 -12.0270 -10.7295 -10.6919 -10.5200 -10.5195 -2.4002 -2.3774 6.8404 6.8424 7.7741 7.8014 7.8335 7.8357 13.0218 13.0264 13.5151 13.5225 14.9219 14.9365 17.4546 17.4951 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 ( 1174 PWs) bands (ev): -30.9820 -30.9820 -12.0950 -12.0950 -10.7844 -10.7844 -10.5712 -10.5712 -2.2207 -2.2207 6.5455 6.5455 8.1004 8.1004 8.1373 8.1373 12.3110 12.3110 14.1155 14.1155 15.3946 15.3946 17.9856 17.9856 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 ( 1168 PWs) bands (ev): -30.9635 -30.9635 -12.2158 -12.1525 -10.9525 -10.8619 -10.6257 -10.6221 -2.0230 -1.9719 6.5945 6.5981 8.3040 8.3457 8.3942 8.4005 12.0617 12.0729 14.4918 14.5076 15.6248 15.6271 17.5663 17.5693 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 ( 1168 PWs) bands (ev): -30.9495 -30.9495 -12.3106 -12.1831 -11.0918 -10.8935 -10.6877 -10.6617 -1.8931 -1.7952 6.9943 6.9982 8.3053 8.3765 8.4776 8.4872 12.0421 12.0667 14.2162 14.2359 15.3301 15.3625 17.3467 17.3850 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 ( 1164 PWs) bands (ev): -30.9481 -30.9481 -12.3270 -12.1687 -11.1349 -10.8688 -10.7141 -10.6594 -1.8863 -1.7692 7.4286 7.4371 8.0268 8.0994 8.3595 8.3675 12.1208 12.1322 14.4000 14.4357 14.6319 14.6402 17.6493 17.7148 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 ( 1159 PWs) bands (ev): -30.9602 -30.9602 -12.2629 -12.1302 -11.0480 -10.8233 -10.6568 -10.6107 -2.0129 -1.9131 7.4420 7.4932 7.7276 7.7435 8.1034 8.1104 13.0437 13.0481 13.7653 13.7984 14.7953 14.8198 17.3372 17.3400 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 ( 1167 PWs) bands (ev): -30.9787 -30.9787 -12.1535 -12.0877 -10.8811 -10.7784 -10.5517 -10.5396 -2.2219 -2.1695 7.0896 7.1070 7.8192 7.8288 7.8496 7.8539 13.5702 13.5717 13.7400 13.7686 14.6238 14.6573 16.9324 16.9802 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 ( 1167 PWs) bands (ev): -30.9697 -30.9697 -12.1868 -12.1868 -10.9019 -10.9019 -10.5277 -10.5277 -2.1171 -2.1171 7.3098 7.3098 7.8762 7.8762 7.8877 7.8925 13.6230 13.6230 14.5604 14.5634 14.5634 14.6060 16.4226 16.4226 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 ( 1174 PWs) bands (ev): -30.9711 -30.9711 -12.1938 -12.1302 -10.9247 -10.8353 -10.5632 -10.5618 -2.1333 -2.0816 7.0510 7.0538 7.9011 7.9429 8.0322 8.0347 13.1398 13.1524 14.0210 14.0464 15.0960 15.1083 17.0295 17.0548 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 ( 1168 PWs) bands (ev): -30.9635 -30.9635 -12.2158 -12.1525 -10.9525 -10.8619 -10.6257 -10.6221 -2.0230 -1.9719 6.5945 6.5981 8.3040 8.3457 8.3942 8.4005 12.0617 12.0729 14.4918 14.5076 15.6248 15.6271 17.5663 17.5692 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 ( 1162 PWs) bands (ev): -30.9515 -30.9515 -12.2432 -12.2432 -10.9780 -10.9780 -10.6581 -10.6581 -1.8661 -1.8661 6.3740 6.3740 8.7174 8.7174 8.7810 8.7810 11.5412 11.5412 14.7966 14.7966 16.0163 16.0163 17.2554 17.2554 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 ( 1166 PWs) bands (ev): -30.9419 -30.9419 -12.3263 -12.2389 -11.0938 -10.9668 -10.7038 -10.6953 -1.7990 -1.7304 6.5293 6.5310 8.8195 8.8635 8.9110 8.9130 11.4695 11.4973 14.2986 14.3249 15.8149 15.8563 17.1672 17.2064 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 ( 1154 PWs) bands (ev): -30.9405 -30.9405 -12.3530 -12.1970 -11.1629 -10.9022 -10.7592 -10.7065 -1.7970 -1.6814 6.9532 6.9548 8.6130 8.7049 8.7223 8.7393 11.3924 11.4134 14.3336 14.3438 14.9961 15.0381 17.6791 17.6877 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 ( 1164 PWs) bands (ev): -30.9481 -30.9481 -12.3270 -12.1687 -11.1349 -10.8688 -10.7141 -10.6594 -1.8863 -1.7692 7.4286 7.4371 8.0268 8.0994 8.3595 8.3675 12.1208 12.1322 14.4000 14.4357 14.6319 14.6402 17.6493 17.7148 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 ( 1160 PWs) bands (ev): -30.9602 -30.9602 -12.2662 -12.1765 -11.0188 -10.8850 -10.5888 -10.5773 -2.0295 -1.9591 7.4893 7.5200 7.8284 7.8452 8.0175 8.0225 13.2520 13.2620 14.2698 14.2990 14.8282 14.8308 16.7495 16.7527 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 ( 1170 PWs) bands (ev): -30.9601 -30.9601 -12.2450 -12.2450 -10.9601 -10.9601 -10.5416 -10.5416 -2.0255 -2.0255 7.5454 7.5454 7.9314 7.9314 7.9444 7.9444 13.5100 13.5100 14.9885 14.9885 15.0189 15.0189 15.9846 15.9846 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 ( 1168 PWs) bands (ev): -30.9570 -30.9570 -12.2839 -12.1958 -11.0339 -10.9067 -10.5926 -10.5859 -1.9988 -1.9289 7.4752 7.4835 7.9006 7.9430 8.0916 8.0954 13.0526 13.0706 14.3972 14.4207 15.0720 15.0898 16.7600 16.7640 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 ( 1168 PWs) bands (ev): -30.9495 -30.9495 -12.3106 -12.1831 -11.0918 -10.8935 -10.6877 -10.6617 -1.8931 -1.7952 6.9943 6.9982 8.3053 8.3765 8.4776 8.4872 12.0421 12.0667 14.2162 14.2359 15.3301 15.3625 17.3467 17.3850 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 ( 1166 PWs) bands (ev): -30.9419 -30.9419 -12.3263 -12.2389 -11.0938 -10.9668 -10.7038 -10.6953 -1.7990 -1.7304 6.5293 6.5310 8.8195 8.8635 8.9110 8.9130 11.4695 11.4973 14.2986 14.3249 15.8149 15.8563 17.1672 17.2064 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 ( 1162 PWs) bands (ev): -30.9388 -30.9388 -12.3051 -12.3051 -11.0497 -11.0497 -10.6937 -10.6937 -1.7432 -1.7432 6.3490 6.3490 9.0219 9.0219 9.0989 9.0989 11.4330 11.4330 14.4003 14.4003 16.3158 16.3158 16.7875 16.7875 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 ( 1170 PWs) bands (ev): -30.9940 -30.9940 -12.0539 -12.0270 -10.7295 -10.6919 -10.5200 -10.5195 -2.4002 -2.3774 6.8404 6.8424 7.7741 7.8014 7.8335 7.8357 13.0218 13.0264 13.5151 13.5225 14.9219 14.9365 17.4546 17.4951 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 ( 1169 PWs) bands (ev): -31.0016 -31.0016 -12.0177 -11.9901 -10.6788 -10.6337 -10.4978 -10.4918 -2.5095 -2.4864 7.0076 7.0085 7.6111 7.6140 7.6947 7.7116 12.8044 12.8132 13.8598 13.8856 14.5168 14.5557 17.3848 17.4428 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 ( 1169 PWs) bands (ev): -30.9756 -30.9756 -12.1632 -12.0926 -10.8914 -10.7806 -10.5902 -10.5699 -2.1732 -2.1165 6.8209 6.8369 7.9626 7.9683 8.0716 8.0998 12.7699 12.7723 14.0286 14.0466 15.1355 15.1527 17.1967 17.2513 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 ( 1162 PWs) bands (ev): -30.9571 -30.9571 -12.2755 -12.1533 -11.0495 -10.8562 -10.6584 -10.6239 -1.9773 -1.8829 7.1812 7.2140 7.9056 7.9261 8.3242 8.3715 12.6291 12.6518 13.8918 13.9276 15.2821 15.2925 17.3475 17.3760 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 ( 1164 PWs) bands (ev): -30.9494 -30.9494 -12.3217 -12.1782 -11.1120 -10.8857 -10.6858 -10.6477 -1.9048 -1.7957 7.5528 7.5941 7.7576 7.7642 8.4367 8.4921 12.3050 12.3285 14.0960 14.1279 15.1178 15.1478 17.5079 17.5259 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 ( 1174 PWs) bands (ev): -30.9711 -30.9711 -12.1938 -12.1302 -10.9247 -10.8353 -10.5632 -10.5618 -2.1333 -2.0816 7.0510 7.0538 7.9011 7.9429 8.0322 8.0347 13.1398 13.1524 14.0210 14.0464 15.0960 15.1083 17.0295 17.0548 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 ( 1167 PWs) bands (ev): -30.9787 -30.9787 -12.1535 -12.0877 -10.8811 -10.7784 -10.5517 -10.5396 -2.2219 -2.1695 7.0896 7.1070 7.8192 7.8288 7.8496 7.8539 13.5702 13.5717 13.7400 13.7686 14.6238 14.6573 16.9324 16.9802 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 ( 1169 PWs) bands (ev): -30.9756 -30.9756 -12.1632 -12.0926 -10.8914 -10.7806 -10.5902 -10.5699 -2.1732 -2.1165 6.8209 6.8369 7.9626 7.9683 8.0716 8.0998 12.7699 12.7723 14.0286 14.0466 15.1355 15.1527 17.1967 17.2513 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 ( 1168 PWs) bands (ev): -30.9635 -30.9635 -12.2158 -12.1525 -10.9525 -10.8619 -10.6257 -10.6221 -2.0230 -1.9719 6.5945 6.5981 8.3040 8.3457 8.3942 8.4005 12.0617 12.0729 14.4918 14.5076 15.6248 15.6271 17.5663 17.5692 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 ( 1171 PWs) bands (ev): -30.9496 -30.9496 -12.2983 -12.1893 -11.0672 -10.9042 -10.6953 -10.6714 -1.8808 -1.7951 6.7208 6.7349 8.3697 8.3748 8.7299 8.7801 11.8205 11.8519 14.1137 14.1527 15.8003 15.8057 17.3704 17.4175 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 ( 1169 PWs) bands (ev): -30.9419 -30.9419 -12.3483 -12.1860 -11.1531 -10.8854 -10.7665 -10.7108 -1.8100 -1.6874 7.1249 7.1393 8.1784 8.2031 8.8755 8.9439 11.5384 11.5848 13.8643 13.9095 15.5201 15.5564 17.3258 17.3778 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 ( 1166 PWs) bands (ev): -30.9450 -30.9450 -12.3377 -12.1671 -11.1510 -10.8505 -10.7702 -10.6903 -1.8451 -1.7183 7.4585 7.4920 7.8127 7.8203 8.7034 8.7736 11.8204 11.8548 13.8126 13.8532 15.3080 15.3299 17.5721 17.6427 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 ( 1162 PWs) bands (ev): -30.9571 -30.9571 -12.2755 -12.1533 -11.0495 -10.8562 -10.6584 -10.6239 -1.9773 -1.8829 7.1812 7.2140 7.9056 7.9261 8.3242 8.3715 12.6291 12.6518 13.8918 13.9276 15.2821 15.2925 17.3475 17.3760 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 ( 1168 PWs) bands (ev): -30.9570 -30.9570 -12.2839 -12.1958 -11.0339 -10.9067 -10.5926 -10.5859 -1.9988 -1.9289 7.4752 7.4835 7.9006 7.9430 8.0916 8.0954 13.0526 13.0706 14.3972 14.4207 15.0720 15.0898 16.7600 16.7640 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 ( 1160 PWs) bands (ev): -30.9602 -30.9602 -12.2662 -12.1765 -11.0188 -10.8850 -10.5888 -10.5773 -2.0295 -1.9591 7.4893 7.5200 7.8284 7.8452 8.0175 8.0225 13.2520 13.2620 14.2698 14.2990 14.8282 14.8308 16.7495 16.7527 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 ( 1162 PWs) bands (ev): -30.9571 -30.9571 -12.2755 -12.1533 -11.0495 -10.8562 -10.6584 -10.6239 -1.9773 -1.8829 7.1812 7.2140 7.9056 7.9261 8.3242 8.3715 12.6291 12.6518 13.8918 13.9276 15.2821 15.2925 17.3475 17.3760 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 ( 1171 PWs) bands (ev): -30.9496 -30.9496 -12.2983 -12.1893 -11.0672 -10.9042 -10.6953 -10.6714 -1.8808 -1.7951 6.7208 6.7349 8.3697 8.3748 8.7299 8.7801 11.8205 11.8519 14.1137 14.1527 15.8003 15.8057 17.3704 17.4175 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 ( 1166 PWs) bands (ev): -30.9419 -30.9419 -12.3263 -12.2389 -11.0938 -10.9668 -10.7038 -10.6953 -1.7990 -1.7304 6.5293 6.5310 8.8195 8.8635 8.9110 8.9130 11.4695 11.4973 14.2986 14.3249 15.8149 15.8563 17.1672 17.2064 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 ( 1160 PWs) bands (ev): -30.9387 -30.9387 -12.3512 -12.2273 -11.1336 -10.9523 -10.7351 -10.7213 -1.7731 -1.6765 6.6964 6.6983 8.6784 8.6798 9.0517 9.0989 11.3515 11.4056 13.9629 14.0123 15.9214 15.9337 16.8935 16.8966 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 ( 1169 PWs) bands (ev): -30.9419 -30.9419 -12.3483 -12.1860 -11.1531 -10.8854 -10.7665 -10.7108 -1.8100 -1.6874 7.1249 7.1393 8.1784 8.2031 8.8755 8.9439 11.5384 11.5848 13.8643 13.9095 15.5201 15.5564 17.3258 17.3778 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 ( 1164 PWs) bands (ev): -30.9494 -30.9494 -12.3217 -12.1782 -11.1120 -10.8857 -10.6858 -10.6477 -1.9048 -1.7957 7.5528 7.5941 7.7576 7.7642 8.4367 8.4921 12.3050 12.3285 14.0960 14.1279 15.1178 15.1478 17.5079 17.5259 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 ( 1168 PWs) bands (ev): -30.9495 -30.9495 -12.3106 -12.1831 -11.0918 -10.8935 -10.6877 -10.6617 -1.8931 -1.7952 6.9943 6.9982 8.3053 8.3765 8.4776 8.4872 12.0421 12.0667 14.2162 14.2359 15.3301 15.3625 17.3467 17.3850 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 ( 1162 PWs) bands (ev): -30.9571 -30.9571 -12.2755 -12.1533 -11.0495 -10.8562 -10.6584 -10.6239 -1.9773 -1.8829 7.1812 7.2140 7.9056 7.9261 8.3242 8.3715 12.6291 12.6518 13.8918 13.9276 15.2821 15.2925 17.3475 17.3760 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 ( 1159 PWs) bands (ev): -30.9602 -30.9602 -12.2629 -12.1302 -11.0480 -10.8233 -10.6568 -10.6107 -2.0129 -1.9131 7.4420 7.4932 7.7276 7.7435 8.1034 8.1104 13.0437 13.0481 13.7653 13.7984 14.7953 14.8198 17.3372 17.3400 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 ( 1169 PWs) bands (ev): -30.9419 -30.9419 -12.3483 -12.1860 -11.1531 -10.8854 -10.7665 -10.7108 -1.8100 -1.6874 7.1249 7.1393 8.1784 8.2031 8.8755 8.9439 11.5384 11.5848 13.8643 13.9095 15.5201 15.5564 17.3258 17.3778 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 ( 1176 PWs) bands (ev): -30.9387 -30.9387 -12.3631 -12.1822 -11.1742 -10.8419 -10.8367 -10.7467 -1.7746 -1.6381 7.3485 7.3490 7.9848 7.9930 9.0486 9.1209 11.2875 11.3636 13.6303 13.6885 15.8669 15.8682 16.9896 16.9963 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 ( 1164 PWs) bands (ev): -30.9481 -30.9481 -12.3270 -12.1687 -11.1349 -10.8688 -10.7141 -10.6594 -1.8863 -1.7692 7.4286 7.4371 8.0268 8.0994 8.3595 8.3675 12.1208 12.1322 14.4000 14.4357 14.6319 14.6402 17.6493 17.7148 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 ( 1164 PWs) bands (ev): -30.9494 -30.9494 -12.3217 -12.1782 -11.1120 -10.8857 -10.6858 -10.6477 -1.9048 -1.7957 7.5528 7.5941 7.7576 7.7642 8.4367 8.4921 12.3050 12.3285 14.0960 14.1279 15.1178 15.1478 17.5079 17.5259 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 ( 1166 PWs) bands (ev): -30.9450 -30.9450 -12.3377 -12.1671 -11.1510 -10.8505 -10.7702 -10.6903 -1.8451 -1.7183 7.4585 7.4920 7.8127 7.8203 8.7034 8.7736 11.8204 11.8548 13.8126 13.8532 15.3080 15.3299 17.5721 17.6427 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 ( 1169 PWs) bands (ev): -30.9419 -30.9419 -12.3483 -12.1860 -11.1531 -10.8854 -10.7665 -10.7108 -1.8100 -1.6874 7.1249 7.1393 8.1784 8.2031 8.8755 8.9439 11.5384 11.5848 13.8643 13.9095 15.5201 15.5564 17.3258 17.3778 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 ( 1154 PWs) bands (ev): -30.9405 -30.9405 -12.3530 -12.1970 -11.1629 -10.9022 -10.7592 -10.7065 -1.7970 -1.6814 6.9532 6.9548 8.6130 8.7049 8.7223 8.7393 11.3924 11.4134 14.3336 14.3438 14.9961 15.0381 17.6790 17.6877 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 10.3972 ev ! total energy = -104.18096650 Ry Harris-Foulkes estimate = -104.18096650 Ry estimated scf accuracy < 4.2E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -21.20102816 Ry hartree contribution = 17.96447843 Ry xc contribution = -23.79796859 Ry ewald contribution = -77.14644818 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file YN.save init_run : 6.15s CPU 26.57s WALL ( 1 calls) electrons : 36.58s CPU 40.37s WALL ( 1 calls) Called by init_run: wfcinit : 1.22s CPU 5.20s WALL ( 1 calls) potinit : 0.61s CPU 2.50s WALL ( 1 calls) Called by electrons: c_bands : 30.16s CPU 31.01s WALL ( 12 calls) sum_band : 4.74s CPU 5.49s WALL ( 12 calls) v_of_rho : 0.39s CPU 1.42s WALL ( 13 calls) v_h : 0.06s CPU 0.06s WALL ( 13 calls) v_xc : 0.32s CPU 0.74s WALL ( 13 calls) newd : 0.86s CPU 1.42s WALL ( 13 calls) mix_rho : 0.52s CPU 1.58s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.09s WALL ( 1625 calls) cegterg : 29.13s CPU 29.34s WALL ( 780 calls) Called by sum_band: sum_band:bec : 0.20s CPU 0.45s WALL ( 780 calls) addusdens : 0.23s CPU 0.22s WALL ( 12 calls) Called by *egterg: h_psi : 17.77s CPU 19.96s WALL ( 2780 calls) s_psi : 0.90s CPU 1.16s WALL ( 2780 calls) g_psi : 0.01s CPU 0.02s WALL ( 1935 calls) cdiaghg : 5.87s CPU 6.30s WALL ( 2715 calls) cegterg:over : 2.06s CPU 1.62s WALL ( 1935 calls) cegterg:upda : 0.05s CPU 0.14s WALL ( 1935 calls) cegterg:last : 0.01s CPU 0.07s WALL ( 780 calls) Called by h_psi: h_psi:vloc : 15.39s CPU 16.77s WALL ( 2780 calls) h_psi:vnl : 2.37s CPU 3.14s WALL ( 2780 calls) add_vuspsi : 0.24s CPU 0.84s WALL ( 2780 calls) General routines calbec : 2.92s CPU 2.74s WALL ( 3560 calls) fft : 0.73s CPU 2.17s WALL ( 387 calls) ffts : 0.05s CPU 0.20s WALL ( 100 calls) fftw : 17.67s CPU 18.62s WALL ( 224700 calls) interpolate : 0.21s CPU 0.38s WALL ( 100 calls) Parallel routines fft_scatter : 12.06s CPU 13.28s WALL ( 225187 calls) PWSCF : 0m49.01s CPU 1m42.47s WALL This run was terminated on: 1:37: 1 26Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=