Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:38:24 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 77 49 13 2722 1356 203 Max 78 50 14 2726 1367 207 Sum 2803 1777 499 98069 49061 7391 bravais-lattice index = 14 lattice parameter (alat) = 11.3260 a.u. unit-cell volume = 1027.3286 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 66.00 number of Kohn-Sham states= 80 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 11.325954 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 F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 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 1105 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 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. # 3 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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 F 7.00 18.99840 F( 1.00) Pb 14.00 207.20000 Pb( 1.00) Ca 10.00 40.07800 Ca( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [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 = 6 180 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 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 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. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 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) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 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 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 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -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 -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 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 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 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 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 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 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 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 98069 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 49061 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.43 Mb ( 356, 80) NL pseudopotentials 0.41 Mb ( 178, 152) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2725) G-vector shells 0.00 Mb ( 622) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.74 Mb ( 356, 320) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.37 Mb ( 152, 2, 80) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 65.99412, renormalised to 66.00000 Starting wfc are 82 randomized atomic wfcs total cpu time spent up to now is 4.6 secs per-process dynamical memory: 61.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.6 total cpu time spent up to now is 11.8 secs total energy = -502.16049457 Ry Harris-Foulkes estimate = -503.37984793 Ry estimated scf accuracy < 1.57893044 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-03, avg # of iterations = 4.3 total cpu time spent up to now is 17.9 secs total energy = -502.48954806 Ry Harris-Foulkes estimate = -503.44110641 Ry estimated scf accuracy < 1.96570440 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-03, avg # of iterations = 2.2 total cpu time spent up to now is 22.2 secs total energy = -502.90738016 Ry Harris-Foulkes estimate = -502.91003992 Ry estimated scf accuracy < 0.00926824 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-05, avg # of iterations = 7.6 total cpu time spent up to now is 31.3 secs total energy = -502.91428446 Ry Harris-Foulkes estimate = -502.91474120 Ry estimated scf accuracy < 0.00069934 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-06, avg # of iterations = 5.9 total cpu time spent up to now is 37.7 secs total energy = -502.91445814 Ry Harris-Foulkes estimate = -502.91448876 Ry estimated scf accuracy < 0.00006609 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-07, avg # of iterations = 3.7 total cpu time spent up to now is 43.1 secs total energy = -502.91447606 Ry Harris-Foulkes estimate = -502.91448178 Ry estimated scf accuracy < 0.00001084 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-08, avg # of iterations = 3.1 total cpu time spent up to now is 47.8 secs total energy = -502.91447841 Ry Harris-Foulkes estimate = -502.91447832 Ry estimated scf accuracy < 0.00000019 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-10, avg # of iterations = 3.9 total cpu time spent up to now is 53.3 secs total energy = -502.91447847 Ry Harris-Foulkes estimate = -502.91447847 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-11, avg # of iterations = 2.2 total cpu time spent up to now is 57.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6183 PWs) bands (ev): -35.6164 -35.6164 -20.8982 -20.8982 -20.8673 -20.8673 -20.8171 -20.8171 -20.8171 -20.8171 -20.7561 -20.7561 -20.7561 -20.7561 -16.6248 -16.6248 -16.2695 -16.2695 -16.2695 -16.2695 -15.9098 -15.9098 -15.9098 -15.9098 -13.4986 -13.4986 -13.3743 -13.3743 -13.3743 -13.3743 -6.7648 -6.7648 -3.4448 -3.4448 -3.0563 -3.0563 -3.0563 -3.0563 -2.1996 -2.1996 -2.1996 -2.1996 -2.1392 -2.1392 -2.0333 -2.0333 -2.0333 -2.0333 -1.4459 -1.4459 -1.3851 -1.3851 -1.3851 -1.3851 -1.3342 -1.3342 -1.3342 -1.3342 -1.3050 -1.3050 -0.8951 -0.8951 -0.8627 -0.8627 -0.8627 -0.8627 2.3324 2.3324 8.0629 8.0629 8.2528 8.2528 9.8685 9.8685 9.8760 9.8853 10.2022 10.2022 10.2022 10.2022 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 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 0.2449 ( 6135 PWs) bands (ev): -35.6164 -35.6164 -21.0247 -21.0247 -20.9388 -20.9388 -20.9226 -20.9226 -20.6990 -20.6990 -20.6502 -20.6502 -20.6373 -20.6373 -16.6885 -16.6885 -16.3872 -16.3872 -16.3238 -16.3238 -15.8427 -15.8427 -15.8206 -15.8206 -13.4982 -13.4982 -13.3467 -13.3467 -13.3441 -13.3441 -6.6421 -6.6421 -3.6156 -3.6156 -3.2541 -3.2541 -3.2417 -3.2417 -2.1475 -2.1475 -2.1308 -2.1308 -2.0830 -2.0830 -1.8647 -1.8647 -1.8441 -1.8441 -1.5496 -1.5496 -1.4159 -1.4159 -1.4035 -1.4035 -1.3292 -1.3292 -1.3076 -1.3076 -1.2803 -1.2803 -0.9602 -0.9602 -0.9319 -0.9319 -0.9126 -0.9126 2.5689 2.5689 7.8194 7.8194 8.4836 8.4836 9.7622 9.7622 9.8368 9.8368 9.8904 9.8904 10.0691 10.0691 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 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 0.4899 ( 6132 PWs) bands (ev): -35.6164 -35.6164 -21.1128 -21.1128 -21.0096 -21.0096 -20.9979 -20.9979 -20.5934 -20.5934 -20.5543 -20.5543 -20.5402 -20.5402 -16.7849 -16.7849 -16.5242 -16.5242 -16.3889 -16.3889 -15.7645 -15.7645 -15.7300 -15.7300 -13.4976 -13.4976 -13.3019 -13.3019 -13.2952 -13.2952 -6.4157 -6.4157 -3.8660 -3.8660 -3.5295 -3.5295 -3.4923 -3.4923 -2.0538 -2.0538 -1.9654 -1.9654 -1.9455 -1.9455 -1.7812 -1.7812 -1.6924 -1.6924 -1.6846 -1.6846 -1.4609 -1.4609 -1.4360 -1.4360 -1.2470 -1.2470 -1.2227 -1.2227 -1.1751 -1.1751 -1.1036 -1.1036 -1.0720 -1.0720 -1.0286 -1.0286 2.9352 2.9352 7.5944 7.5944 8.7136 8.7136 9.6102 9.6102 9.6724 9.6724 9.7035 9.7035 9.9454 9.9454 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 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 0.2309-0.0816 ( 6135 PWs) bands (ev): -35.6164 -35.6164 -21.0247 -21.0247 -20.9388 -20.9388 -20.9226 -20.9226 -20.6990 -20.6990 -20.6502 -20.6502 -20.6373 -20.6373 -16.6885 -16.6885 -16.3872 -16.3872 -16.3238 -16.3238 -15.8427 -15.8427 -15.8206 -15.8206 -13.4982 -13.4982 -13.3467 -13.3467 -13.3441 -13.3441 -6.6421 -6.6421 -3.6156 -3.6156 -3.2541 -3.2541 -3.2417 -3.2417 -2.1475 -2.1475 -2.1308 -2.1308 -2.0830 -2.0830 -1.8647 -1.8647 -1.8441 -1.8441 -1.5496 -1.5496 -1.4159 -1.4159 -1.4035 -1.4035 -1.3292 -1.3292 -1.3076 -1.3076 -1.2803 -1.2803 -0.9602 -0.9602 -0.9319 -0.9319 -0.9126 -0.9126 2.5689 2.5689 7.8194 7.8194 8.4836 8.4836 9.7622 9.7622 9.8368 9.8368 9.8904 9.8904 10.0691 10.0691 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 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 0.2309 0.1633 ( 6126 PWs) bands (ev): -35.6164 -35.6164 -21.0546 -21.0546 -20.8536 -20.8536 -20.8359 -20.8359 -20.8186 -20.8186 -20.7551 -20.7551 -20.5600 -20.5600 -16.6963 -16.6963 -16.3856 -16.3856 -16.2685 -16.2685 -15.9097 -15.9097 -15.7917 -15.7917 -13.4981 -13.4981 -13.3743 -13.3743 -13.3250 -13.3250 -6.6503 -6.6503 -3.7081 -3.7081 -3.2220 -3.2220 -3.0346 -3.0346 -2.1959 -2.1959 -2.0709 -2.0709 -2.0427 -2.0427 -2.0257 -2.0257 -1.7783 -1.7783 -1.4870 -1.4870 -1.4337 -1.4337 -1.3917 -1.3917 -1.3599 -1.3599 -1.3524 -1.3524 -1.3249 -1.3249 -1.0111 -1.0111 -0.9878 -0.9878 -0.8728 -0.8728 2.5656 2.5656 7.7969 7.7969 8.5629 8.5629 9.7609 9.7609 9.8022 9.8022 9.8973 9.8973 10.1325 10.1325 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 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 0.2309 0.4082 ( 6153 PWs) bands (ev): -35.6164 -35.6164 -21.0683 -21.0683 -20.9652 -20.9652 -20.9303 -20.9303 -20.6841 -20.6841 -20.6441 -20.6441 -20.5609 -20.5609 -16.7244 -16.7244 -16.4398 -16.4398 -16.3343 -16.3343 -15.8345 -15.8345 -15.7705 -15.7705 -13.4976 -13.4976 -13.3456 -13.3456 -13.3160 -13.3160 -6.5583 -6.5583 -3.7286 -3.7286 -3.3604 -3.3604 -3.2187 -3.2187 -2.1443 -2.1443 -1.9378 -1.9378 -1.9060 -1.9060 -1.8204 -1.8204 -1.7538 -1.7538 -1.6238 -1.6238 -1.5469 -1.5469 -1.4091 -1.4091 -1.3428 -1.3428 -1.3059 -1.3059 -1.2446 -1.2446 -1.1649 -1.1649 -1.1418 -1.1418 -0.9306 -0.9306 2.7392 2.7392 7.7515 7.7515 8.7191 8.7191 9.5950 9.5950 9.7064 9.7064 9.8642 9.8642 9.9783 9.9783 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 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 0.2309-0.5715 ( 6133 PWs) bands (ev): -35.6164 -35.6164 -21.0923 -21.0923 -21.0043 -21.0043 -20.9453 -20.9453 -20.6665 -20.6665 -20.5765 -20.5765 -20.5465 -20.5465 -16.7561 -16.7561 -16.4850 -16.4850 -16.3569 -16.3569 -15.8057 -15.8057 -15.7429 -15.7429 -13.4974 -13.4974 -13.3319 -13.3319 -13.2984 -13.2984 -6.4825 -6.4825 -3.8002 -3.8002 -3.5058 -3.5058 -3.2622 -3.2622 -2.0299 -2.0299 -1.9821 -1.9821 -1.8762 -1.8762 -1.7507 -1.7507 -1.6790 -1.6790 -1.6394 -1.6394 -1.5725 -1.5725 -1.4655 -1.4655 -1.3248 -1.3248 -1.3011 -1.3011 -1.2125 -1.2125 -1.1857 -1.1857 -1.0931 -1.0931 -1.0600 -1.0600 2.8596 2.8596 7.7216 7.7216 8.7746 8.7746 9.3665 9.3665 9.7088 9.7088 9.7936 9.7936 9.9484 9.9484 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 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 0.2309-0.3266 ( 6139 PWs) bands (ev): -35.6164 -35.6164 -21.0869 -21.0869 -21.0038 -21.0038 -20.8376 -20.8376 -20.7928 -20.7928 -20.5759 -20.5759 -20.5463 -20.5463 -16.7459 -16.7459 -16.4670 -16.4670 -16.3169 -16.3169 -15.8467 -15.8467 -15.7451 -15.7451 -13.4978 -13.4978 -13.3503 -13.3503 -13.2985 -13.2985 -6.5341 -6.5341 -3.7962 -3.7962 -3.5131 -3.5131 -3.1006 -3.1006 -2.0963 -2.0963 -2.0380 -2.0380 -1.9782 -1.9782 -1.8902 -1.8902 -1.6897 -1.6897 -1.6441 -1.6441 -1.4408 -1.4408 -1.4173 -1.4173 -1.3636 -1.3636 -1.3138 -1.3138 -1.2093 -1.2093 -1.0745 -1.0745 -1.0277 -1.0277 -0.9652 -0.9652 2.7641 2.7641 7.7054 7.7054 8.6438 8.6438 9.6627 9.6627 9.7348 9.7348 9.7906 9.7906 9.9099 9.9099 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 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 0.4619-0.1633 ( 6132 PWs) bands (ev): -35.6164 -35.6164 -21.1128 -21.1128 -21.0096 -21.0096 -20.9979 -20.9979 -20.5934 -20.5934 -20.5543 -20.5543 -20.5402 -20.5402 -16.7849 -16.7849 -16.5242 -16.5242 -16.3889 -16.3889 -15.7645 -15.7645 -15.7300 -15.7300 -13.4976 -13.4976 -13.3019 -13.3019 -13.2952 -13.2952 -6.4157 -6.4157 -3.8660 -3.8660 -3.5295 -3.5295 -3.4923 -3.4923 -2.0538 -2.0538 -1.9654 -1.9654 -1.9455 -1.9455 -1.7812 -1.7812 -1.6924 -1.6924 -1.6846 -1.6846 -1.4609 -1.4609 -1.4360 -1.4360 -1.2470 -1.2470 -1.2227 -1.2227 -1.1751 -1.1751 -1.1036 -1.1036 -1.0720 -1.0720 -1.0286 -1.0286 2.9352 2.9352 7.5944 7.5944 8.7136 8.7136 9.6102 9.6102 9.6724 9.6724 9.7035 9.7035 9.9454 9.9454 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 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 0.4619 0.0816 ( 6153 PWs) bands (ev): -35.6164 -35.6164 -21.0683 -21.0683 -20.9652 -20.9652 -20.9303 -20.9303 -20.6841 -20.6841 -20.6441 -20.6441 -20.5609 -20.5609 -16.7244 -16.7244 -16.4398 -16.4398 -16.3343 -16.3343 -15.8345 -15.8345 -15.7705 -15.7705 -13.4976 -13.4976 -13.3456 -13.3456 -13.3160 -13.3160 -6.5583 -6.5583 -3.7286 -3.7286 -3.3604 -3.3604 -3.2187 -3.2187 -2.1443 -2.1443 -1.9378 -1.9378 -1.9060 -1.9060 -1.8204 -1.8204 -1.7538 -1.7538 -1.6238 -1.6238 -1.5469 -1.5469 -1.4091 -1.4091 -1.3428 -1.3428 -1.3059 -1.3059 -1.2446 -1.2446 -1.1649 -1.1649 -1.1418 -1.1418 -0.9306 -0.9306 2.7392 2.7392 7.7515 7.7515 8.7191 8.7191 9.5950 9.5950 9.7064 9.7064 9.8642 9.8642 9.9783 9.9783 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 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 0.4619 0.3266 ( 6162 PWs) bands (ev): -35.6164 -35.6164 -20.9738 -20.9738 -20.8552 -20.8552 -20.8356 -20.8356 -20.8212 -20.8212 -20.7536 -20.7536 -20.6640 -20.6640 -16.6397 -16.6397 -16.3303 -16.3303 -16.2671 -16.2671 -15.9097 -15.9097 -15.8562 -15.8562 -13.4975 -13.4975 -13.3744 -13.3744 -13.3594 -13.3594 -6.6988 -6.6988 -3.4465 -3.4465 -3.1038 -3.1038 -2.9843 -2.9843 -2.2118 -2.2118 -2.0387 -2.0387 -1.8980 -1.8980 -1.7630 -1.7630 -1.7502 -1.7502 -1.7362 -1.7362 -1.4865 -1.4865 -1.4386 -1.4386 -1.4026 -1.4026 -1.3708 -1.3708 -1.3439 -1.3439 -1.3138 -1.3138 -1.2890 -1.2890 -0.8759 -0.8759 2.5306 2.5306 7.9456 7.9456 8.8925 8.8925 9.6363 9.6363 9.7844 9.7844 9.9540 9.9540 9.9960 9.9960 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 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 0.4619-0.6532 ( 6112 PWs) bands (ev): -35.6163 -35.6163 -20.9995 -20.9995 -20.9317 -20.9317 -20.8427 -20.8427 -20.7903 -20.7903 -20.6825 -20.6825 -20.6436 -20.6436 -16.6618 -16.6618 -16.3596 -16.3596 -16.2943 -16.2943 -15.8835 -15.8835 -15.8301 -15.8301 -13.4973 -13.4973 -13.3690 -13.3690 -13.3455 -13.3455 -6.6574 -6.6574 -3.5142 -3.5142 -3.2063 -3.2063 -3.0024 -3.0024 -2.1555 -2.1555 -2.0072 -2.0072 -1.8578 -1.8578 -1.7970 -1.7970 -1.6952 -1.6952 -1.5906 -1.5906 -1.5516 -1.5516 -1.4868 -1.4868 -1.4542 -1.4542 -1.4172 -1.4172 -1.3413 -1.3413 -1.3025 -1.3025 -1.2387 -1.2387 -0.9329 -0.9329 2.6065 2.6065 7.9762 7.9762 8.8973 8.8973 9.4497 9.4497 9.7011 9.7011 9.8950 9.8950 9.9569 9.9569 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 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 0.4619-0.4082 ( 6133 PWs) bands (ev): -35.6164 -35.6164 -21.0923 -21.0923 -21.0043 -21.0043 -20.9453 -20.9453 -20.6665 -20.6665 -20.5765 -20.5765 -20.5465 -20.5465 -16.7561 -16.7561 -16.4850 -16.4850 -16.3569 -16.3569 -15.8057 -15.8057 -15.7429 -15.7429 -13.4974 -13.4974 -13.3319 -13.3319 -13.2984 -13.2984 -6.4825 -6.4825 -3.8002 -3.8002 -3.5058 -3.5058 -3.2622 -3.2622 -2.0299 -2.0299 -1.9821 -1.9821 -1.8762 -1.8762 -1.7507 -1.7507 -1.6790 -1.6790 -1.6394 -1.6394 -1.5725 -1.5725 -1.4655 -1.4655 -1.3248 -1.3248 -1.3011 -1.3011 -1.2125 -1.2125 -1.1857 -1.1857 -1.0931 -1.0931 -1.0600 -1.0600 2.8596 2.8596 7.7216 7.7216 8.7746 8.7746 9.3665 9.3665 9.7088 9.7088 9.7936 9.7936 9.9484 9.9484 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 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 = 0.2000 0.3464-0.2449 ( 6153 PWs) bands (ev): -35.6164 -35.6164 -21.0683 -21.0683 -20.9652 -20.9652 -20.9303 -20.9303 -20.6841 -20.6841 -20.6441 -20.6441 -20.5609 -20.5609 -16.7244 -16.7244 -16.4398 -16.4398 -16.3343 -16.3343 -15.8345 -15.8345 -15.7705 -15.7705 -13.4976 -13.4976 -13.3456 -13.3456 -13.3160 -13.3160 -6.5583 -6.5583 -3.7286 -3.7286 -3.3604 -3.3604 -3.2187 -3.2187 -2.1443 -2.1443 -1.9378 -1.9378 -1.9060 -1.9060 -1.8204 -1.8204 -1.7538 -1.7538 -1.6238 -1.6238 -1.5469 -1.5469 -1.4091 -1.4091 -1.3428 -1.3428 -1.3059 -1.3059 -1.2446 -1.2446 -1.1649 -1.1649 -1.1418 -1.1418 -0.9306 -0.9306 2.7392 2.7392 7.7515 7.7515 8.7191 8.7191 9.5950 9.5950 9.7064 9.7064 9.8642 9.8642 9.9783 9.9783 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 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 = 0.2000 0.3464-0.0000 ( 6139 PWs) bands (ev): -35.6164 -35.6164 -21.0869 -21.0869 -21.0038 -21.0038 -20.8376 -20.8376 -20.7928 -20.7928 -20.5759 -20.5759 -20.5463 -20.5463 -16.7459 -16.7459 -16.4670 -16.4670 -16.3169 -16.3169 -15.8467 -15.8467 -15.7451 -15.7451 -13.4978 -13.4978 -13.3503 -13.3503 -13.2985 -13.2985 -6.5341 -6.5341 -3.7962 -3.7962 -3.5131 -3.5131 -3.1006 -3.1006 -2.0963 -2.0963 -2.0380 -2.0380 -1.9782 -1.9782 -1.8902 -1.8902 -1.6897 -1.6897 -1.6441 -1.6441 -1.4408 -1.4408 -1.4173 -1.4173 -1.3636 -1.3636 -1.3138 -1.3138 -1.2093 -1.2093 -1.0745 -1.0745 -1.0277 -1.0277 -0.9652 -0.9652 2.7641 2.7641 7.7054 7.7054 8.6438 8.6438 9.6627 9.6627 9.7348 9.7348 9.7906 9.7906 9.9099 9.9099 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 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 = 0.2000 0.3464-0.7348 ( 6141 PWs) bands (ev): -35.6164 -35.6164 -21.0595 -21.0595 -20.9513 -20.9513 -20.8401 -20.8401 -20.7916 -20.7916 -20.6651 -20.6651 -20.5601 -20.5601 -16.7078 -16.7078 -16.4137 -16.4137 -16.3006 -16.3006 -15.8745 -15.8745 -15.7775 -15.7775 -13.4974 -13.4974 -13.3646 -13.3646 -13.3180 -13.3180 -6.5912 -6.5912 -3.7024 -3.7024 -3.2943 -3.2943 -3.0408 -3.0408 -2.0883 -2.0883 -1.9871 -1.9871 -1.9328 -1.9328 -1.7522 -1.7522 -1.6599 -1.6599 -1.6358 -1.6358 -1.5531 -1.5531 -1.4605 -1.4605 -1.4189 -1.4189 -1.3831 -1.3831 -1.3108 -1.3108 -1.2851 -1.2851 -1.1320 -1.1320 -0.9908 -0.9908 2.7083 2.7083 7.8832 7.8832 8.8546 8.8546 9.3244 9.3244 9.7306 9.7306 9.8292 9.8292 9.9527 9.9527 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 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 = 0.2000-0.5774 0.0816 ( 6133 PWs) bands (ev): -35.6164 -35.6164 -21.0923 -21.0923 -21.0043 -21.0043 -20.9453 -20.9453 -20.6665 -20.6665 -20.5765 -20.5765 -20.5465 -20.5465 -16.7561 -16.7561 -16.4850 -16.4850 -16.3569 -16.3569 -15.8057 -15.8057 -15.7429 -15.7429 -13.4974 -13.4974 -13.3319 -13.3319 -13.2984 -13.2984 -6.4825 -6.4825 -3.8002 -3.8002 -3.5058 -3.5058 -3.2622 -3.2622 -2.0299 -2.0299 -1.9821 -1.9821 -1.8762 -1.8762 -1.7507 -1.7507 -1.6790 -1.6790 -1.6394 -1.6394 -1.5725 -1.5725 -1.4655 -1.4655 -1.3248 -1.3248 -1.3011 -1.3011 -1.2125 -1.2125 -1.1857 -1.1857 -1.0931 -1.0931 -1.0600 -1.0600 2.8596 2.8596 7.7216 7.7216 8.7746 8.7746 9.3665 9.3665 9.7088 9.7088 9.7936 9.7936 9.9484 9.9484 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 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 = 0.2000-0.5774 0.5715 ( 6141 PWs) bands (ev): -35.6164 -35.6164 -21.0595 -21.0595 -20.9513 -20.9513 -20.8401 -20.8401 -20.7916 -20.7916 -20.6651 -20.6651 -20.5601 -20.5601 -16.7078 -16.7078 -16.4137 -16.4137 -16.3006 -16.3006 -15.8745 -15.8745 -15.7775 -15.7775 -13.4974 -13.4974 -13.3646 -13.3646 -13.3180 -13.3180 -6.5912 -6.5912 -3.7024 -3.7024 -3.2943 -3.2943 -3.0408 -3.0408 -2.0883 -2.0883 -1.9871 -1.9871 -1.9328 -1.9328 -1.7522 -1.7522 -1.6599 -1.6599 -1.6358 -1.6358 -1.5531 -1.5531 -1.4605 -1.4605 -1.4189 -1.4189 -1.3831 -1.3831 -1.3108 -1.3108 -1.2851 -1.2851 -1.1320 -1.1320 -0.9908 -0.9908 2.7083 2.7083 7.8832 7.8832 8.8546 8.8546 9.3244 9.3244 9.7306 9.7306 9.8292 9.8292 9.9527 9.9527 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 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 = 0.2000-0.5774-0.4082 ( 6112 PWs) bands (ev): -35.6163 -35.6163 -20.9995 -20.9995 -20.9317 -20.9317 -20.8427 -20.8427 -20.7903 -20.7903 -20.6825 -20.6825 -20.6436 -20.6436 -16.6618 -16.6618 -16.3596 -16.3596 -16.2943 -16.2943 -15.8835 -15.8835 -15.8301 -15.8301 -13.4973 -13.4973 -13.3690 -13.3690 -13.3455 -13.3455 -6.6574 -6.6574 -3.5142 -3.5142 -3.2063 -3.2063 -3.0024 -3.0024 -2.1555 -2.1555 -2.0072 -2.0072 -1.8578 -1.8578 -1.7970 -1.7970 -1.6952 -1.6952 -1.5906 -1.5906 -1.5516 -1.5516 -1.4868 -1.4868 -1.4542 -1.4542 -1.4172 -1.4172 -1.3413 -1.3413 -1.3025 -1.3025 -1.2387 -1.2387 -0.9329 -0.9329 2.6065 2.6065 7.9762 7.9762 8.8973 8.8973 9.4497 9.4497 9.7011 9.7011 9.8950 9.8950 9.9569 9.9569 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 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 1.6282 ev ! total energy = -502.91447847 Ry Harris-Foulkes estimate = -502.91447847 Ry estimated scf accuracy < 1.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -338.46934435 Ry hartree contribution = 200.63098497 Ry xc contribution = -102.29677717 Ry ewald contribution = -262.77934192 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file CaPbF6.save init_run : 1.74s CPU 2.24s WALL ( 1 calls) electrons : 52.06s CPU 53.41s WALL ( 1 calls) Called by init_run: wfcinit : 1.34s CPU 1.45s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 45.11s CPU 46.06s WALL ( 9 calls) sum_band : 6.11s CPU 6.20s WALL ( 9 calls) v_of_rho : 0.08s CPU 0.06s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.08s CPU 0.06s WALL ( 10 calls) newd : 0.75s CPU 0.79s WALL ( 10 calls) mix_rho : 0.03s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.12s WALL ( 361 calls) cegterg : 44.12s CPU 44.61s WALL ( 171 calls) Called by sum_band: sum_band:bec : 0.52s CPU 0.49s WALL ( 171 calls) addusdens : 0.66s CPU 0.68s WALL ( 9 calls) Called by *egterg: h_psi : 26.90s CPU 27.10s WALL ( 998 calls) s_psi : 1.17s CPU 1.28s WALL ( 998 calls) g_psi : 0.05s CPU 0.06s WALL ( 808 calls) cdiaghg : 12.56s CPU 12.67s WALL ( 979 calls) cegterg:over : 1.64s CPU 1.65s WALL ( 808 calls) cegterg:upda : 1.37s CPU 1.48s WALL ( 808 calls) cegterg:last : 0.43s CPU 0.41s WALL ( 171 calls) cdiaghg:chol : 0.71s CPU 0.75s WALL ( 979 calls) cdiaghg:inve : 0.49s CPU 0.54s WALL ( 979 calls) cdiaghg:para : 0.97s CPU 0.96s WALL ( 1958 calls) Called by h_psi: h_psi:vloc : 24.08s CPU 24.32s WALL ( 998 calls) h_psi:vnl : 2.75s CPU 2.68s WALL ( 998 calls) add_vuspsi : 1.36s CPU 1.28s WALL ( 998 calls) General routines calbec : 1.92s CPU 1.84s WALL ( 1169 calls) fft : 0.14s CPU 0.12s WALL ( 294 calls) ffts : 0.02s CPU 0.02s WALL ( 76 calls) fftw : 26.06s CPU 26.58s WALL ( 188768 calls) interpolate : 0.05s CPU 0.06s WALL ( 76 calls) Parallel routines fft_scatter : 7.60s CPU 7.72s WALL ( 189138 calls) PWSCF : 0m57.45s CPU 1m 0.95s WALL This run was terminated on: 16:39:25 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=