Program PWSCF v.5.4.0 starts on 29Mar2017 at 6: 6: 9 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 14 13 3 2414 2031 281 Max 15 14 4 2465 2076 324 Sum 1069 955 265 176297 147465 21963 bravais-lattice index = 14 lattice parameter (alat) = 8.6115 a.u. unit-cell volume = 3387.9597 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 212.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.611481 celldm(2)= 1.000000 celldm(3)= 6.125958 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 6.125958 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.163240 ) PseudoPot. # 1 for Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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 I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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 Pb 14.00 207.20000 Pb( 1.00) I 7.00 126.90450 I( 1.00) 12 Sym. Ops. (no inversion) found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 3.0629789 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 3.0629789 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 3.0629789 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 3.0629789 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 3.0629789 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 3.0629789 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 3 4 60 deg rotation - cryst. axis [0,0,1] -2C6 -3 -4 60 deg rotation - cryst. axis [0,0,1] E 2C3 5 6 120 deg rotation - cryst. axis [0,0,1] -2C3 -5 -6 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 7 -7 9 10 -10 -9 inv. 180 deg rotation - cart. axis [0,1,0] 3s_d-3s_d 8 -8 12 -11 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.0544133), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.0544133), wk = 0.0816327 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.0544133), wk = 0.0816327 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.0544133), wk = 0.0816327 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.0544133), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.0544133), wk = 0.1632653 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.0544133), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.0544133), wk = 0.0816327 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0816327 k( 5) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0816327 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0816327 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0816327 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.1632653 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0816327 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0816327 Dense grid: 176297 G-vectors FFT dimensions: ( 40, 40, 250) Smooth grid: 147465 G-vectors FFT dimensions: ( 40, 40, 240) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.08 Mb ( 526, 134) NL pseudopotentials 1.64 Mb ( 263, 408) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2465) G-vector shells 0.01 Mb ( 1150) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.30 Mb ( 526, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 1.67 Mb ( 408, 2, 134) Arrays for rho mixing 0.78 Mb ( 6400, 8) Initial potential from superposition of free atoms starting charge 111.99525, renormalised to 112.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 9.0 secs per-process dynamical memory: 11.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.74E-04, avg # of iterations = 2.2 total cpu time spent up to now is 36.7 secs total energy = -807.46901730 Ry Harris-Foulkes estimate = -807.75624225 Ry estimated scf accuracy < 0.38562948 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-04, avg # of iterations = 3.2 total cpu time spent up to now is 54.5 secs total energy = -807.52711109 Ry Harris-Foulkes estimate = -807.78501805 Ry estimated scf accuracy < 0.53668909 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-04, avg # of iterations = 2.1 total cpu time spent up to now is 70.0 secs total energy = -807.64499786 Ry Harris-Foulkes estimate = -807.64841794 Ry estimated scf accuracy < 0.00848610 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.58E-06, avg # of iterations = 5.0 total cpu time spent up to now is 89.9 secs total energy = -807.64738507 Ry Harris-Foulkes estimate = -807.64754639 Ry estimated scf accuracy < 0.00059527 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.31E-07, avg # of iterations = 5.2 total cpu time spent up to now is 108.2 secs total energy = -807.64748966 Ry Harris-Foulkes estimate = -807.64749314 Ry estimated scf accuracy < 0.00001446 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-08, avg # of iterations = 3.5 total cpu time spent up to now is 127.8 secs total energy = -807.64748290 Ry Harris-Foulkes estimate = -807.64750784 Ry estimated scf accuracy < 0.00009179 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-08, avg # of iterations = 2.7 total cpu time spent up to now is 143.0 secs total energy = -807.64749586 Ry Harris-Foulkes estimate = -807.64749689 Ry estimated scf accuracy < 0.00000400 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-09, avg # of iterations = 2.0 total cpu time spent up to now is 157.2 secs total energy = -807.64749647 Ry Harris-Foulkes estimate = -807.64749680 Ry estimated scf accuracy < 0.00000083 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.44E-10, avg # of iterations = 2.0 total cpu time spent up to now is 171.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18487 PWs) bands (ev): -13.4827 -13.4827 -13.4827 -13.4827 -13.4817 -13.4817 -13.4817 -13.4817 -13.4800 -13.4800 -13.4800 -13.4800 -13.4789 -13.4789 -13.4789 -13.4789 -10.9425 -10.9425 -10.9425 -10.9425 -10.9398 -10.9398 -10.9398 -10.9398 -10.9283 -10.9283 -10.9283 -10.9283 -10.9255 -10.9255 -10.9255 -10.9255 -10.9149 -10.9149 -10.9149 -10.9149 -10.9121 -10.9121 -10.9121 -10.9121 -8.4912 -8.4912 -8.4432 -8.4432 -8.4396 -8.4396 -8.3789 -8.3789 -7.8499 -7.8499 -7.7649 -7.7649 -7.7612 -7.7612 -7.6884 -7.6884 -2.7627 -2.7627 -2.6816 -2.6816 -2.6758 -2.6758 -2.5922 -2.5922 1.6210 1.6210 1.7657 1.7657 1.7717 1.7717 1.9649 1.9649 2.1909 2.1909 2.3319 2.3319 2.3365 2.3365 2.4355 2.4355 2.6016 2.6016 2.7604 2.7604 2.7661 2.7661 2.9433 2.9433 2.9770 2.9770 2.9854 2.9854 3.0264 3.0264 3.0461 3.0461 3.1542 3.1542 3.2306 3.2306 3.2321 3.2321 3.2816 3.2816 3.4229 3.4229 3.6997 3.6997 3.7157 3.7157 3.8838 3.8838 5.4644 5.4644 5.5006 5.5006 5.5207 5.5207 5.5572 5.5572 6.9011 6.9011 6.9433 6.9433 6.9755 6.9755 7.0229 7.0229 7.6113 7.6113 7.6550 7.6550 7.7015 7.7015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0544 ( 18487 PWs) bands (ev): -13.4827 -13.4827 -13.4827 -13.4827 -13.4817 -13.4817 -13.4817 -13.4817 -13.4800 -13.4800 -13.4800 -13.4800 -13.4789 -13.4789 -13.4789 -13.4789 -10.9425 -10.9425 -10.9425 -10.9425 -10.9398 -10.9398 -10.9398 -10.9398 -10.9283 -10.9283 -10.9283 -10.9283 -10.9255 -10.9255 -10.9255 -10.9255 -10.9149 -10.9149 -10.9149 -10.9149 -10.9121 -10.9121 -10.9121 -10.9121 -8.4851 -8.4851 -8.4675 -8.4675 -8.4122 -8.4122 -8.3883 -8.3883 -7.8373 -7.8373 -7.8045 -7.8045 -7.7246 -7.7246 -7.6979 -7.6979 -2.7516 -2.7516 -2.7211 -2.7211 -2.6357 -2.6357 -2.6039 -2.6039 1.6399 1.6399 1.6927 1.6927 1.8536 1.8536 1.9295 1.9295 2.2193 2.2193 2.2760 2.2760 2.3843 2.3843 2.4209 2.4209 2.6227 2.6227 2.6792 2.6792 2.8675 2.8675 2.9477 2.9477 2.9604 2.9604 2.9729 2.9729 3.0073 3.0073 3.0331 3.0331 3.1689 3.1689 3.1994 3.1994 3.2580 3.2580 3.2755 3.2755 3.4791 3.4791 3.5923 3.5923 3.8020 3.8020 3.8627 3.8627 5.4703 5.4703 5.4859 5.4859 5.5355 5.5355 5.5513 5.5513 6.9080 6.9080 6.9266 6.9266 6.9934 6.9934 7.0146 7.0146 7.6190 7.6190 7.6390 7.6390 7.7181 7.7181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 18510 PWs) bands (ev): -13.4841 -13.4841 -13.4841 -13.4841 -13.4814 -13.4814 -13.4814 -13.4814 -13.4812 -13.4812 -13.4812 -13.4812 -13.4784 -13.4784 -13.4784 -13.4784 -10.9475 -10.9475 -10.9475 -10.9475 -10.9448 -10.9448 -10.9448 -10.9447 -10.9320 -10.9320 -10.9320 -10.9319 -10.9292 -10.9292 -10.9292 -10.9292 -10.9128 -10.9128 -10.9128 -10.9128 -10.9100 -10.9100 -10.9100 -10.9100 -8.3938 -8.3938 -8.3478 -8.3478 -8.3442 -8.3442 -8.2861 -8.2861 -7.7869 -7.7869 -7.7082 -7.7082 -7.7045 -7.7045 -7.6375 -7.6375 -2.8593 -2.8592 -2.8075 -2.8074 -2.8007 -2.8006 -2.7486 -2.7485 1.4474 1.4485 1.5031 1.5056 1.5066 1.5096 1.5919 1.5945 1.8835 1.8970 1.9347 1.9426 1.9490 1.9576 2.0003 2.0119 2.3797 2.3884 2.4965 2.5180 2.5395 2.5443 2.5834 2.6023 2.7672 2.7731 2.8090 2.8173 2.8564 2.8667 2.8714 2.8966 2.9922 2.9959 3.1812 3.1820 3.1879 3.1939 3.4060 3.4104 3.7088 3.7100 3.7576 3.7605 3.7831 3.7859 3.8427 3.8441 5.8895 5.8983 5.9589 5.9733 5.9853 5.9929 6.0518 6.0668 7.2394 7.2421 7.2935 7.2958 7.3041 7.3065 7.3589 7.3641 7.7361 7.7379 7.7745 7.7761 7.8063 7.8085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.0544 ( 18493 PWs) bands (ev): -13.4841 -13.4841 -13.4841 -13.4841 -13.4814 -13.4814 -13.4814 -13.4814 -13.4812 -13.4812 -13.4812 -13.4812 -13.4784 -13.4784 -13.4784 -13.4784 -10.9475 -10.9475 -10.9475 -10.9475 -10.9448 -10.9448 -10.9448 -10.9447 -10.9320 -10.9320 -10.9319 -10.9319 -10.9292 -10.9292 -10.9292 -10.9292 -10.9128 -10.9128 -10.9128 -10.9128 -10.9100 -10.9100 -10.9100 -10.9100 -8.3879 -8.3879 -8.3711 -8.3711 -8.3180 -8.3180 -8.2951 -8.2951 -7.7751 -7.7751 -7.7447 -7.7447 -7.6708 -7.6708 -7.6462 -7.6462 -2.8519 -2.8519 -2.8319 -2.8318 -2.7762 -2.7761 -2.7560 -2.7559 1.4541 1.4552 1.4741 1.4748 1.5445 1.5451 1.5780 1.5800 1.8918 1.9034 1.9143 1.9198 1.9735 1.9783 1.9925 2.0028 2.4024 2.4128 2.4560 2.4698 2.5655 2.5684 2.5798 2.5926 2.7815 2.7859 2.8037 2.8086 2.8558 2.8640 2.8678 2.8827 3.0234 3.0267 3.0929 3.0970 3.2862 3.2869 3.3709 3.3736 3.7180 3.7185 3.7387 3.7401 3.8071 3.8091 3.8337 3.8339 5.9016 5.9083 5.9345 5.9346 6.0168 6.0236 6.0423 6.0552 7.2476 7.2500 7.2692 7.2713 7.3284 7.3319 7.3504 7.3551 7.7425 7.7445 7.7595 7.7616 7.8224 7.8236 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 18456 PWs) bands (ev): -13.4878 -13.4878 -13.4878 -13.4878 -13.4850 -13.4850 -13.4850 -13.4850 -13.4797 -13.4797 -13.4797 -13.4797 -13.4769 -13.4769 -13.4769 -13.4769 -10.9668 -10.9668 -10.9668 -10.9668 -10.9640 -10.9640 -10.9640 -10.9640 -10.9323 -10.9323 -10.9323 -10.9323 -10.9296 -10.9296 -10.9296 -10.9296 -10.9075 -10.9075 -10.9075 -10.9075 -10.9047 -10.9047 -10.9047 -10.9047 -8.1360 -8.1360 -8.0973 -8.0973 -8.0936 -8.0936 -8.0449 -8.0449 -7.6515 -7.6515 -7.5924 -7.5923 -7.5885 -7.5885 -7.5393 -7.5393 -3.1592 -3.1585 -3.1500 -3.1493 -3.1381 -3.1375 -3.1290 -3.1282 0.7935 0.8003 0.8949 0.9039 0.9383 0.9482 1.0746 1.0919 1.4024 1.4185 1.4553 1.4663 1.4873 1.5173 1.5746 1.6082 2.0035 2.0187 2.0997 2.1300 2.1375 2.1410 2.2847 2.2875 2.4516 2.4585 2.5158 2.5450 2.5457 2.5730 2.6362 2.6385 2.9429 2.9540 3.1625 3.1647 3.1860 3.1981 3.3549 3.3671 3.4351 3.4415 3.6107 3.6210 3.6558 3.6781 3.7843 3.8108 6.2789 6.2981 6.4433 6.4782 6.4878 6.5126 6.6258 6.6678 7.6249 7.6633 7.8091 7.8259 7.8326 7.8586 8.0348 8.0375 8.2089 8.2224 8.2654 8.2774 8.3947 8.4275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0544 ( 18434 PWs) bands (ev): -13.4878 -13.4878 -13.4878 -13.4878 -13.4850 -13.4850 -13.4850 -13.4850 -13.4797 -13.4797 -13.4797 -13.4797 -13.4769 -13.4769 -13.4769 -13.4769 -10.9668 -10.9668 -10.9668 -10.9668 -10.9640 -10.9640 -10.9640 -10.9640 -10.9323 -10.9323 -10.9323 -10.9323 -10.9296 -10.9296 -10.9296 -10.9296 -10.9075 -10.9075 -10.9075 -10.9075 -10.9047 -10.9047 -10.9047 -10.9047 -8.1310 -8.1309 -8.1167 -8.1167 -8.0718 -8.0718 -8.0526 -8.0525 -7.6425 -7.6424 -7.6194 -7.6193 -7.5639 -7.5639 -7.5457 -7.5457 -3.1574 -3.1569 -3.1529 -3.1528 -3.1346 -3.1346 -3.1306 -3.1300 0.8088 0.8145 0.8523 0.8542 0.9964 0.9998 1.0521 1.0649 1.4097 1.4236 1.4331 1.4407 1.5347 1.5374 1.5646 1.5862 2.0260 2.0331 2.0682 2.0768 2.1788 2.1976 2.2443 2.2580 2.4665 2.4814 2.4937 2.5247 2.5775 2.5923 2.6193 2.6242 2.9775 2.9934 3.0650 3.0826 3.2643 3.2714 3.3277 3.3398 3.4697 3.4763 3.5470 3.5534 3.7230 3.7264 3.7683 3.7883 6.3075 6.3233 6.3835 6.3872 6.5606 6.5777 6.6085 6.6441 7.6513 7.6840 7.7252 7.7422 7.9340 7.9340 8.0082 8.0088 8.2220 8.2351 8.2543 8.2572 8.4277 8.4380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 18432 PWs) bands (ev): -13.4908 -13.4908 -13.4908 -13.4908 -13.4881 -13.4881 -13.4880 -13.4880 -13.4785 -13.4785 -13.4785 -13.4785 -13.4757 -13.4757 -13.4757 -13.4757 -10.9832 -10.9832 -10.9832 -10.9832 -10.9804 -10.9804 -10.9804 -10.9804 -10.9316 -10.9316 -10.9316 -10.9316 -10.9288 -10.9288 -10.9288 -10.9288 -10.9028 -10.9028 -10.9027 -10.9027 -10.9000 -10.9000 -10.9000 -10.9000 -7.8496 -7.8496 -7.8252 -7.8252 -7.8213 -7.8213 -7.7905 -7.7905 -7.5712 -7.5711 -7.5401 -7.5401 -7.5355 -7.5355 -7.5108 -7.5107 -3.4860 -3.4857 -3.4772 -3.4770 -3.4695 -3.4693 -3.4608 -3.4606 0.3899 0.3959 0.4486 0.4552 0.5259 0.5362 0.5994 0.6126 1.1908 1.2249 1.2542 1.2871 1.3292 1.3550 1.3924 1.4259 1.8633 1.8893 1.9534 1.9869 2.0231 2.0326 2.1564 2.1601 2.2119 2.2276 2.2442 2.2823 2.3374 2.3579 2.4035 2.4075 2.9572 2.9574 3.0345 3.0450 3.1333 3.1364 3.2267 3.2301 3.2572 3.2672 3.4323 3.4336 3.4805 3.4815 3.5500 3.5599 6.5097 6.5221 6.6259 6.6398 6.6582 6.6840 6.7715 6.8172 7.8482 7.8669 7.9248 7.9509 8.0406 8.0534 8.1400 8.1453 8.3920 8.4127 8.5211 8.5225 8.6786 8.6791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.0544 ( 18407 PWs) bands (ev): -13.4908 -13.4908 -13.4908 -13.4908 -13.4880 -13.4880 -13.4880 -13.4880 -13.4785 -13.4785 -13.4785 -13.4785 -13.4757 -13.4757 -13.4757 -13.4757 -10.9832 -10.9832 -10.9832 -10.9832 -10.9804 -10.9804 -10.9804 -10.9804 -10.9316 -10.9316 -10.9316 -10.9316 -10.9288 -10.9288 -10.9288 -10.9288 -10.9028 -10.9028 -10.9027 -10.9027 -10.9000 -10.9000 -10.9000 -10.9000 -7.8464 -7.8464 -7.8371 -7.8371 -7.8079 -7.8078 -7.7954 -7.7954 -7.5662 -7.5661 -7.5536 -7.5535 -7.5236 -7.5236 -7.5141 -7.5141 -3.4844 -3.4842 -3.4804 -3.4804 -3.4661 -3.4661 -3.4623 -3.4621 0.4009 0.4056 0.4303 0.4303 0.5559 0.5571 0.5871 0.5960 1.2068 1.2308 1.2457 1.2481 1.3652 1.3684 1.3842 1.4099 1.8819 1.9011 1.9309 1.9333 2.0555 2.0850 2.1190 2.1411 2.2129 2.2415 2.2454 2.2788 2.3564 2.3686 2.3912 2.3956 2.9744 2.9794 3.0157 3.0284 3.1253 3.1337 3.1800 3.1863 3.3238 3.3306 3.4148 3.4232 3.4877 3.4984 3.5358 3.5451 6.5273 6.5399 6.5766 6.5857 6.7203 6.7283 6.7580 6.7921 7.8664 7.8832 7.9046 7.9229 8.0687 8.0717 8.1145 8.1178 8.4247 8.4406 8.4875 8.4939 8.7163 8.7225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 18481 PWs) bands (ev): -13.4864 -13.4864 -13.4864 -13.4864 -13.4837 -13.4837 -13.4837 -13.4837 -13.4805 -13.4805 -13.4805 -13.4805 -13.4777 -13.4777 -13.4777 -13.4777 -10.9591 -10.9591 -10.9591 -10.9591 -10.9564 -10.9563 -10.9563 -10.9563 -10.9343 -10.9343 -10.9343 -10.9343 -10.9316 -10.9316 -10.9316 -10.9316 -10.9094 -10.9094 -10.9094 -10.9094 -10.9066 -10.9066 -10.9066 -10.9066 -8.2147 -8.2147 -8.1734 -8.1734 -8.1698 -8.1697 -8.1177 -8.1177 -7.6873 -7.6872 -7.6216 -7.6216 -7.6178 -7.6178 -7.5626 -7.5626 -3.0578 -3.0576 -3.0435 -3.0433 -3.0347 -3.0346 -3.0207 -3.0205 1.0889 1.0958 1.1413 1.1463 1.1538 1.1543 1.2207 1.2284 1.3867 1.4060 1.4747 1.4905 1.5017 1.5159 1.5885 1.6136 1.9952 2.0358 2.1529 2.1536 2.1734 2.1960 2.2899 2.3119 2.5851 2.5936 2.6147 2.6219 2.6570 2.6637 2.7763 2.7897 2.9081 2.9202 3.1557 3.1781 3.1799 3.1816 3.2436 3.2632 3.6934 3.6982 3.7333 3.7533 3.7844 3.7852 3.8418 3.8556 6.3560 6.3593 6.4391 6.4451 6.4784 6.4806 6.5738 6.5744 7.5308 7.5398 7.6899 7.6988 7.7110 7.7176 7.8701 7.8771 8.0570 8.0602 8.0819 8.0919 8.1622 8.1672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.0544 ( 18462 PWs) bands (ev): -13.4864 -13.4864 -13.4864 -13.4864 -13.4837 -13.4837 -13.4837 -13.4837 -13.4805 -13.4805 -13.4805 -13.4805 -13.4777 -13.4777 -13.4777 -13.4777 -10.9591 -10.9591 -10.9591 -10.9591 -10.9563 -10.9563 -10.9563 -10.9563 -10.9343 -10.9343 -10.9343 -10.9343 -10.9316 -10.9316 -10.9316 -10.9316 -10.9094 -10.9094 -10.9094 -10.9094 -10.9066 -10.9066 -10.9066 -10.9066 -8.2094 -8.2094 -8.1942 -8.1942 -8.1464 -8.1464 -8.1258 -8.1258 -7.6773 -7.6773 -7.6518 -7.6517 -7.5902 -7.5902 -7.5699 -7.5698 -3.0554 -3.0553 -3.0491 -3.0491 -3.0291 -3.0290 -3.0230 -3.0228 1.0962 1.1015 1.1181 1.1194 1.1813 1.1863 1.2094 1.2164 1.4009 1.4162 1.4432 1.4484 1.5398 1.5441 1.5847 1.6012 2.0183 2.0519 2.0849 2.1059 2.2384 2.2389 2.2782 2.2937 2.5878 2.5917 2.6266 2.6322 2.6477 2.6538 2.7567 2.7627 2.9529 2.9600 3.1088 3.1186 3.2119 3.2156 3.2461 3.2566 3.6948 3.6979 3.7293 3.7393 3.8017 3.8035 3.8355 3.8445 6.3561 6.3578 6.4431 6.4461 6.4771 6.4781 6.5739 6.5742 7.5372 7.5419 7.6485 7.6516 7.7697 7.7768 7.8526 7.8586 8.0643 8.0645 8.0880 8.0978 8.1339 8.1396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 18415 PWs) bands (ev): -13.4890 -13.4890 -13.4890 -13.4890 -13.4863 -13.4863 -13.4863 -13.4863 -13.4798 -13.4798 -13.4798 -13.4798 -13.4770 -13.4770 -13.4770 -13.4770 -10.9736 -10.9736 -10.9736 -10.9736 -10.9708 -10.9708 -10.9708 -10.9708 -10.9371 -10.9371 -10.9371 -10.9371 -10.9343 -10.9343 -10.9343 -10.9343 -10.9050 -10.9050 -10.9050 -10.9050 -10.9022 -10.9022 -10.9022 -10.9022 -7.9297 -7.9297 -7.9001 -7.9001 -7.8964 -7.8964 -7.8592 -7.8591 -7.5796 -7.5795 -7.5391 -7.5391 -7.5352 -7.5352 -7.5023 -7.5023 -3.3955 -3.3953 -3.3872 -3.3872 -3.3841 -3.3840 -3.3758 -3.3757 0.6092 0.6112 0.6699 0.6717 0.7288 0.7295 0.8145 0.8159 1.1132 1.1350 1.1814 1.1925 1.2195 1.2464 1.2742 1.2902 1.6783 1.7271 1.7353 1.7574 1.7859 1.8176 1.8313 1.8573 2.3343 2.3480 2.4208 2.4460 2.4657 2.4855 2.6662 2.7102 2.9340 2.9767 3.0002 3.0275 3.0746 3.0825 3.1332 3.1675 3.5368 3.5505 3.6190 3.6571 3.6662 3.6878 3.7577 3.7807 6.7163 6.7222 6.8028 6.8108 6.8918 6.8937 6.9714 6.9739 7.8751 7.8998 7.9704 8.0072 8.0250 8.0563 8.1242 8.1383 8.3412 8.3718 8.4221 8.4263 8.5374 8.6112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.0544 ( 18417 PWs) bands (ev): -13.4890 -13.4890 -13.4890 -13.4890 -13.4863 -13.4863 -13.4863 -13.4863 -13.4798 -13.4798 -13.4798 -13.4798 -13.4770 -13.4770 -13.4770 -13.4770 -10.9736 -10.9736 -10.9736 -10.9736 -10.9708 -10.9708 -10.9708 -10.9708 -10.9371 -10.9371 -10.9371 -10.9371 -10.9343 -10.9343 -10.9343 -10.9343 -10.9050 -10.9050 -10.9050 -10.9050 -10.9022 -10.9022 -10.9022 -10.9022 -7.9258 -7.9258 -7.9147 -7.9147 -7.8799 -7.8799 -7.8651 -7.8650 -7.5733 -7.5732 -7.5571 -7.5571 -7.5189 -7.5189 -7.5066 -7.5066 -3.3942 -3.3940 -3.3908 -3.3906 -3.3806 -3.3804 -3.3771 -3.3770 0.6192 0.6210 0.6469 0.6488 0.7554 0.7584 0.7974 0.7995 1.1286 1.1424 1.1698 1.1848 1.2249 1.2433 1.2765 1.2855 1.6931 1.7205 1.7350 1.7434 1.7879 1.8154 1.8376 1.8538 2.3421 2.3509 2.4152 2.4320 2.4982 2.5125 2.6362 2.6614 2.9573 2.9839 3.0127 3.0337 3.0713 3.0889 3.1293 3.1500 3.5472 3.5633 3.5946 3.6192 3.7050 3.7210 3.7432 3.7636 6.7163 6.7253 6.8043 6.8364 6.8601 6.8864 6.9754 6.9782 7.8822 7.8955 7.9835 8.0033 8.0239 8.0375 8.1226 8.1287 8.3616 8.3811 8.4242 8.4305 8.5575 8.5967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 18390 PWs) bands (ev): -13.4902 -13.4902 -13.4902 -13.4902 -13.4875 -13.4875 -13.4875 -13.4875 -13.4795 -13.4795 -13.4795 -13.4795 -13.4767 -13.4767 -13.4767 -13.4767 -10.9800 -10.9800 -10.9800 -10.9800 -10.9772 -10.9772 -10.9772 -10.9772 -10.9383 -10.9383 -10.9383 -10.9383 -10.9355 -10.9355 -10.9355 -10.9355 -10.9030 -10.9030 -10.9030 -10.9030 -10.9002 -10.9002 -10.9002 -10.9002 -7.7427 -7.7427 -7.7264 -7.7264 -7.7223 -7.7223 -7.7017 -7.7016 -7.5608 -7.5608 -7.5414 -7.5414 -7.5364 -7.5364 -7.5214 -7.5214 -3.5635 -3.5632 -3.5631 -3.5629 -3.5578 -3.5576 -3.5574 -3.5572 0.4258 0.4295 0.4775 0.4800 0.5645 0.5683 0.6242 0.6267 1.0596 1.0611 1.0752 1.0911 1.0947 1.1173 1.1381 1.1460 1.5584 1.5885 1.6162 1.6376 1.6404 1.6673 1.7101 1.7117 2.2436 2.3191 2.3684 2.4289 2.4522 2.5512 2.5618 2.7179 2.8418 2.8763 2.8783 2.9505 2.9636 3.0611 3.0622 3.1220 3.5240 3.5335 3.5527 3.5594 3.5949 3.5958 3.6273 3.6293 6.8962 6.8998 6.9084 6.9259 7.0165 7.0187 7.0246 7.0419 7.9074 7.9880 7.9944 8.0878 8.1177 8.1198 8.2351 8.2470 8.2862 8.3642 8.4971 8.5304 8.6416 8.8012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.0544 ( 18400 PWs) bands (ev): -13.4902 -13.4902 -13.4902 -13.4902 -13.4875 -13.4875 -13.4875 -13.4875 -13.4795 -13.4795 -13.4795 -13.4795 -13.4767 -13.4767 -13.4767 -13.4767 -10.9800 -10.9800 -10.9800 -10.9800 -10.9772 -10.9772 -10.9772 -10.9772 -10.9383 -10.9383 -10.9383 -10.9383 -10.9355 -10.9355 -10.9355 -10.9355 -10.9030 -10.9030 -10.9030 -10.9030 -10.9002 -10.9002 -10.9002 -10.9002 -7.7405 -7.7405 -7.7341 -7.7341 -7.7136 -7.7136 -7.7051 -7.7050 -7.5576 -7.5575 -7.5493 -7.5493 -7.5295 -7.5295 -7.5235 -7.5235 -3.5634 -3.5632 -3.5632 -3.5630 -3.5577 -3.5575 -3.5575 -3.5573 0.4355 0.4382 0.4614 0.4615 0.5850 0.5861 0.6141 0.6156 1.0604 1.0613 1.0795 1.0882 1.0977 1.1097 1.1389 1.1426 1.5687 1.5866 1.6197 1.6372 1.6444 1.6571 1.7114 1.7119 2.2674 2.3232 2.3249 2.3657 2.5339 2.5546 2.5838 2.6674 2.8521 2.8753 2.9101 2.9446 2.9973 3.0351 3.0559 3.0966 3.5246 3.5306 3.5647 3.5722 3.5896 3.5929 3.6246 3.6258 6.8899 6.8920 6.9254 6.9365 6.9987 7.0060 7.0383 7.0433 7.9228 7.9626 8.0183 8.0616 8.1273 8.1329 8.2305 8.2392 8.3158 8.4073 8.4091 8.4878 8.7289 8.8090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 18417 PWs) bands (ev): -13.4886 -13.4886 -13.4886 -13.4886 -13.4859 -13.4859 -13.4859 -13.4859 -13.4812 -13.4812 -13.4812 -13.4812 -13.4784 -13.4784 -13.4784 -13.4784 -10.9693 -10.9693 -10.9692 -10.9692 -10.9665 -10.9665 -10.9665 -10.9665 -10.9504 -10.9504 -10.9504 -10.9504 -10.9477 -10.9477 -10.9476 -10.9476 -10.9037 -10.9037 -10.9037 -10.9037 -10.9009 -10.9009 -10.9009 -10.9009 -7.6945 -7.6944 -7.6818 -7.6818 -7.6781 -7.6780 -7.6622 -7.6622 -7.5535 -7.5534 -7.5397 -7.5397 -7.5358 -7.5358 -7.5253 -7.5252 -3.5983 -3.5978 -3.5941 -3.5939 -3.5910 -3.5908 -3.5870 -3.5865 0.6042 0.6057 0.6626 0.6761 0.6887 0.6946 0.7978 0.8069 0.8212 0.8261 0.8815 0.8928 0.9655 0.9790 0.9979 1.0038 1.2264 1.2334 1.2859 1.2995 1.3332 1.3547 1.4120 1.4380 2.2535 2.2891 2.4653 2.4972 2.5400 2.5767 2.6483 2.7399 2.7479 2.8180 2.8227 2.8761 2.9470 2.9687 3.0299 3.0754 3.5592 3.6309 3.6357 3.7085 3.7432 3.8264 3.8314 3.9181 6.9513 7.0144 7.0636 7.1388 7.2656 7.3402 7.3893 7.4752 8.0482 8.0979 8.1037 8.1151 8.3731 8.3833 8.3985 8.4678 8.4995 8.5669 8.6304 8.6505 8.6833 8.6902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.0544 ( 18414 PWs) bands (ev): -13.4886 -13.4886 -13.4886 -13.4886 -13.4859 -13.4859 -13.4859 -13.4859 -13.4812 -13.4812 -13.4812 -13.4812 -13.4784 -13.4784 -13.4784 -13.4784 -10.9693 -10.9693 -10.9692 -10.9692 -10.9665 -10.9665 -10.9665 -10.9665 -10.9504 -10.9504 -10.9504 -10.9504 -10.9477 -10.9477 -10.9476 -10.9476 -10.9037 -10.9037 -10.9037 -10.9037 -10.9009 -10.9009 -10.9009 -10.9009 -7.6927 -7.6927 -7.6876 -7.6876 -7.6715 -7.6715 -7.6648 -7.6648 -7.5512 -7.5511 -7.5452 -7.5452 -7.5310 -7.5310 -7.5268 -7.5267 -3.5976 -3.5972 -3.5957 -3.5954 -3.5894 -3.5892 -3.5877 -3.5872 0.6106 0.6109 0.6380 0.6428 0.7320 0.7340 0.7828 0.7881 0.8286 0.8335 0.8638 0.8773 0.9675 0.9704 1.0078 1.0128 1.2393 1.2469 1.2709 1.2731 1.3695 1.3699 1.3983 1.4174 2.2803 2.3025 2.4084 2.4084 2.6248 2.6387 2.6849 2.7138 2.7366 2.7749 2.8315 2.8837 2.9234 2.9891 3.0238 3.0672 3.5812 3.6325 3.6344 3.6443 3.8188 3.8269 3.8297 3.8908 6.9603 6.9931 7.0841 7.1141 7.3120 7.3329 7.3908 7.4436 8.0358 8.0507 8.1739 8.1780 8.3555 8.3595 8.3934 8.4291 8.4969 8.5494 8.5997 8.6451 8.7103 8.7398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.6448 ev ! total energy = -807.64749663 Ry Harris-Foulkes estimate = -807.64749663 Ry estimated scf accuracy < 5.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -334.41705354 Ry hartree contribution = 220.20607738 Ry xc contribution = -255.52176970 Ry ewald contribution = -437.91475078 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file PbI2.save init_run : 11.58s CPU 6.36s WALL ( 1 calls) electrons : 244.47s CPU 162.09s WALL ( 1 calls) Called by init_run: wfcinit : 9.88s CPU 5.34s WALL ( 1 calls) potinit : 0.30s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 186.60s CPU 131.94s WALL ( 10 calls) sum_band : 51.49s CPU 26.73s WALL ( 10 calls) v_of_rho : 0.30s CPU 0.15s WALL ( 10 calls) v_h : 0.02s CPU 0.01s WALL ( 10 calls) v_xc : 0.29s CPU 0.15s WALL ( 10 calls) newd : 6.16s CPU 3.30s WALL ( 10 calls) mix_rho : 0.28s CPU 0.15s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.62s CPU 0.34s WALL ( 336 calls) cegterg : 176.07s CPU 126.50s WALL ( 160 calls) Called by sum_band: sum_band:bec : 7.54s CPU 3.81s WALL ( 160 calls) addusdens : 1.38s CPU 0.89s WALL ( 10 calls) Called by *egterg: h_psi : 131.07s CPU 83.90s WALL ( 672 calls) s_psi : 11.02s CPU 8.56s WALL ( 672 calls) g_psi : 0.12s CPU 0.11s WALL ( 496 calls) cdiaghg : 24.04s CPU 23.00s WALL ( 640 calls) cegterg:over : 5.30s CPU 5.29s WALL ( 496 calls) cegterg:upda : 4.87s CPU 4.02s WALL ( 496 calls) cegterg:last : 1.68s CPU 1.66s WALL ( 160 calls) cdiaghg:chol : 1.05s CPU 1.01s WALL ( 640 calls) cdiaghg:inve : 0.79s CPU 0.77s WALL ( 640 calls) cdiaghg:para : 1.67s CPU 1.67s WALL ( 1280 calls) Called by h_psi: h_psi:vloc : 107.96s CPU 67.39s WALL ( 672 calls) h_psi:vnl : 22.84s CPU 16.32s WALL ( 672 calls) add_vuspsi : 11.76s CPU 8.46s WALL ( 672 calls) General routines calbec : 18.01s CPU 11.38s WALL ( 832 calls) fft : 0.90s CPU 0.50s WALL ( 304 calls) ffts : 0.21s CPU 0.10s WALL ( 80 calls) fftw : 138.08s CPU 82.18s WALL ( 264732 calls) interpolate : 0.34s CPU 0.17s WALL ( 80 calls) Parallel routines fft_scatter : 79.20s CPU 51.09s WALL ( 265116 calls) PWSCF : 4m26.14s CPU 3m 1.17s WALL This run was terminated on: 6: 9:10 29Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=