Program PWSCF v.5.4.0 starts on 22Mar2017 at 5:50:50 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 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 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 33 21 5 2179 1088 151 Max 34 22 6 2194 1110 164 Sum 2433 1541 421 157449 78897 11509 bravais-lattice index = 14 lattice parameter (alat) = 9.8285 a.u. unit-cell volume = 1651.3031 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 140.00 number of Kohn-Sham states= 168 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)= 9.828465 celldm(2)= 1.000000 celldm(3)= 1.739281 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.739281 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.574950 ) 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 atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Pb 14.00 207.20000 Pb( 1.00) 8 Sym. Ops. (no inversion) found ( 4 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [1,1,0] cryst. s( 3) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 3) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8696405 ) isym = 4 180 deg rotation - cart. axis [1,-1,0] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 4) = ( -0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8696405 ) isym = 5 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 5) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8696405 ) isym = 6 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 6) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8696405 ) isym = 7 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 7) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 8) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_2d (-42m) there are 7 classes and 2 irreducible representations the character table: E -E 2S4 -2S4 C2 2C2' 2s_d -C2 -2C2' -2s_d G_6 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 G_7 2.00 -2.00 -1.41 1.41 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 2S4 7 8 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -7 -8 inv. 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2' -2C2' 3 -3 4 -4 180 deg rotation - cart. axis [1,1,0] 2s_d -2s_d 5 -5 6 -6 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1916501), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.1916501), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.1916501), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.1916501), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.1916501), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.1916501), wk = 0.1066667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667 Dense grid: 157449 G-vectors FFT dimensions: ( 60, 60, 100) Smooth grid: 78897 G-vectors FFT dimensions: ( 45, 45, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.70 Mb ( 274, 168) NL pseudopotentials 0.64 Mb ( 137, 304) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2190) G-vector shells 0.01 Mb ( 1112) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.81 Mb ( 274, 672) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 1.56 Mb ( 304, 2, 168) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 139.99588, renormalised to 140.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 6.3 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 total cpu time spent up to now is 17.2 secs total energy = -1123.62403478 Ry Harris-Foulkes estimate = -1125.77342590 Ry estimated scf accuracy < 2.78215249 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-03, avg # of iterations = 2.0 total cpu time spent up to now is 30.3 secs total energy = -1124.18961494 Ry Harris-Foulkes estimate = -1125.95603451 Ry estimated scf accuracy < 3.73182398 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-03, avg # of iterations = 2.2 total cpu time spent up to now is 40.9 secs total energy = -1124.94954017 Ry Harris-Foulkes estimate = -1124.96600862 Ry estimated scf accuracy < 0.03246701 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-05, avg # of iterations = 3.2 total cpu time spent up to now is 54.6 secs total energy = -1124.95167462 Ry Harris-Foulkes estimate = -1124.97609218 Ry estimated scf accuracy < 0.06684803 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-05, avg # of iterations = 2.0 total cpu time spent up to now is 65.7 secs total energy = -1124.96313108 Ry Harris-Foulkes estimate = -1124.96328278 Ry estimated scf accuracy < 0.00039397 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-07, avg # of iterations = 2.4 total cpu time spent up to now is 78.2 secs total energy = -1124.96324068 Ry Harris-Foulkes estimate = -1124.96325358 Ry estimated scf accuracy < 0.00004099 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-08, avg # of iterations = 2.0 total cpu time spent up to now is 90.1 secs total energy = -1124.96325283 Ry Harris-Foulkes estimate = -1124.96325265 Ry estimated scf accuracy < 0.00000388 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-09, avg # of iterations = 2.0 total cpu time spent up to now is 100.8 secs total energy = -1124.96325371 Ry Harris-Foulkes estimate = -1124.96325368 Ry estimated scf accuracy < 0.00000008 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.70E-11, avg # of iterations = 3.0 total cpu time spent up to now is 113.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9903 PWs) bands (ev): -17.6163 -17.6163 -17.3561 -17.3561 -17.2884 -17.2884 -17.2567 -17.2567 -17.2514 -17.2514 -17.1449 -17.1449 -17.1359 -17.1359 -17.0703 -17.0703 -17.0568 -17.0568 -17.0384 -17.0384 -16.8375 -16.8375 -16.8328 -16.8328 -12.3599 -12.3599 -12.3390 -12.3390 -12.3068 -12.3068 -12.3001 -12.3001 -11.3362 -11.3362 -11.3242 -11.3242 -11.3148 -11.3148 -11.3009 -11.3009 -9.8911 -9.8911 -9.8802 -9.8802 -9.8286 -9.8286 -9.8118 -9.8118 -9.7673 -9.7673 -9.7579 -9.7579 -8.7831 -8.7831 -8.7827 -8.7827 -8.7743 -8.7743 -8.7659 -8.7659 -8.7590 -8.7590 -8.7539 -8.7539 -3.9129 -3.9129 -3.0218 -3.0218 -2.3935 -2.3935 -0.3692 -0.3692 -0.2055 -0.2055 0.2257 0.2257 0.3274 0.3274 0.3566 0.3566 0.4670 0.4670 0.9072 0.9072 1.0241 1.0241 1.0728 1.0728 1.0740 1.0740 1.2779 1.2779 1.3000 1.3000 1.3224 1.3224 1.4688 1.4688 1.4904 1.4904 1.5128 1.5128 1.6909 1.6909 1.8008 1.8008 1.8176 1.8176 1.8243 1.8243 2.0536 2.0536 2.1623 2.1623 2.1703 2.1703 2.3020 2.3020 2.3061 2.3061 2.3189 2.3189 2.4167 2.4167 2.5341 2.5341 2.5596 2.5596 2.5669 2.5669 2.5856 2.5856 2.6370 2.6370 2.7143 2.7143 2.8644 2.8644 4.4930 4.4930 5.7597 5.7597 7.0999 7.0999 9.7318 9.7318 10.3709 10.3709 11.3658 11.3658 11.6754 11.6754 11.8611 11.8611 12.3322 12.3322 12.4998 12.4998 13.1061 13.1061 13.3409 13.3409 14.0185 14.0185 14.1975 14.1975 14.4540 14.4540 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1917 ( 9826 PWs) bands (ev): -17.5769 -17.5769 -17.4708 -17.4708 -17.2563 -17.2563 -17.2537 -17.2537 -17.1785 -17.1785 -17.1415 -17.1415 -17.1362 -17.1362 -17.0828 -17.0828 -17.0630 -17.0630 -17.0543 -17.0543 -16.8368 -16.8368 -16.8344 -16.8344 -12.3547 -12.3547 -12.3442 -12.3442 -12.3050 -12.3050 -12.3016 -12.3016 -11.3347 -11.3347 -11.3287 -11.3287 -11.3099 -11.3099 -11.3030 -11.3030 -9.8871 -9.8871 -9.8813 -9.8813 -9.8256 -9.8256 -9.8168 -9.8168 -9.7650 -9.7650 -9.7604 -9.7604 -8.7940 -8.7940 -8.7925 -8.7925 -8.7755 -8.7755 -8.7699 -8.7699 -8.7440 -8.7440 -8.7427 -8.7427 -3.7867 -3.7867 -3.4199 -3.4199 -1.7671 -1.7671 -0.7678 -0.7678 -0.3318 -0.3318 -0.2834 -0.2834 0.3773 0.3773 0.3979 0.3979 0.9074 0.9074 0.9383 0.9383 1.0734 1.0734 1.1228 1.1228 1.1291 1.1291 1.2250 1.2250 1.2873 1.2873 1.3931 1.3931 1.4108 1.4108 1.5334 1.5334 1.6033 1.6033 1.7218 1.7218 1.9057 1.9057 1.9310 1.9310 1.9623 1.9623 1.9981 1.9981 2.0719 2.0719 2.0784 2.0784 2.2559 2.2559 2.2932 2.2932 2.2965 2.2965 2.3866 2.3866 2.5338 2.5338 2.5378 2.5378 2.5501 2.5501 2.5588 2.5588 2.5670 2.5670 2.6673 2.6673 3.1779 3.1779 3.9037 3.9037 6.2689 6.2689 6.8706 6.8706 9.9385 9.9385 10.2750 10.2750 11.4807 11.4807 11.6900 11.6900 11.9017 11.9017 12.2262 12.2262 12.3083 12.3083 12.6410 12.6410 13.5171 13.5171 13.8464 13.8464 14.6222 14.6222 15.0179 15.0183 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.0000 ( 9856 PWs) bands (ev): -17.5803 -17.5799 -17.3362 -17.3346 -17.3054 -17.3045 -17.2714 -17.2704 -17.2359 -17.2307 -17.1817 -17.1794 -17.1536 -17.1506 -17.0703 -17.0678 -17.0604 -17.0504 -17.0204 -17.0153 -16.8507 -16.8491 -16.8398 -16.8371 -12.3673 -12.3647 -12.3443 -12.3427 -12.3032 -12.3004 -12.2993 -12.2956 -11.3397 -11.3342 -11.3293 -11.3242 -11.3104 -11.3101 -11.3064 -11.3012 -9.8932 -9.8900 -9.8801 -9.8796 -9.8310 -9.8290 -9.8155 -9.8125 -9.7649 -9.7641 -9.7614 -9.7592 -8.7867 -8.7864 -8.7838 -8.7817 -8.7727 -8.7711 -8.7678 -8.7649 -8.7622 -8.7612 -8.7430 -8.7351 -3.7224 -3.7223 -3.0433 -3.0417 -2.2882 -2.2800 -1.1421 -1.1415 -0.1770 -0.1624 -0.0524 -0.0204 0.1659 0.2400 0.2852 0.3088 0.5106 0.5164 0.8705 0.9230 1.0441 1.0653 1.1553 1.1715 1.1889 1.1973 1.2444 1.2490 1.3485 1.3807 1.4247 1.4319 1.5371 1.5532 1.5625 1.5796 1.6074 1.6094 1.7364 1.7387 1.8750 1.8755 1.8905 1.9025 1.9041 1.9053 2.0698 2.0782 2.1220 2.1336 2.1496 2.1540 2.1896 2.2057 2.2159 2.2266 2.3847 2.3871 2.3939 2.3984 2.4637 2.4783 2.5351 2.5354 2.5700 2.5785 2.6026 2.6044 2.7211 2.7309 2.8256 2.8299 3.1269 3.1330 4.6027 4.6129 5.7918 5.8145 6.6306 6.6315 9.9280 9.9922 10.1383 10.2269 10.9617 11.0525 11.7592 11.7992 11.8526 11.8821 12.2297 12.2416 12.5849 12.6138 12.9075 13.0383 13.4847 13.5279 13.6904 13.7555 14.1413 14.1452 14.4823 14.5004 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.1917 ( 9845 PWs) bands (ev): -17.5432 -17.5426 -17.4438 -17.4430 -17.2801 -17.2792 -17.2748 -17.2736 -17.1758 -17.1753 -17.1709 -17.1680 -17.1403 -17.1398 -17.0759 -17.0695 -17.0606 -17.0587 -17.0434 -17.0380 -16.8487 -16.8469 -16.8431 -16.8407 -12.3617 -12.3595 -12.3500 -12.3484 -12.3030 -12.3016 -12.2974 -12.2956 -11.3363 -11.3345 -11.3317 -11.3279 -11.3086 -11.3073 -11.3065 -11.3027 -9.8886 -9.8859 -9.8812 -9.8804 -9.8284 -9.8280 -9.8206 -9.8186 -9.7681 -9.7680 -9.7563 -9.7557 -8.7915 -8.7911 -8.7834 -8.7829 -8.7809 -8.7790 -8.7737 -8.7698 -8.7503 -8.7497 -8.7339 -8.7305 -3.6150 -3.6149 -3.3161 -3.3156 -1.9033 -1.8926 -1.3735 -1.3653 -0.1652 -0.1621 -0.0282 -0.0070 0.1910 0.2075 0.2775 0.2868 0.4926 0.5247 0.6326 0.6468 1.1238 1.1246 1.1389 1.1591 1.2302 1.2335 1.2830 1.2922 1.3374 1.3463 1.4326 1.4364 1.5941 1.5950 1.6450 1.6530 1.7039 1.7111 1.7659 1.7863 1.8302 1.8340 1.9767 1.9769 1.9915 2.0001 2.0049 2.0072 2.0784 2.0797 2.0895 2.0927 2.2100 2.2111 2.2256 2.2265 2.3378 2.3389 2.3713 2.3730 2.5027 2.5053 2.5176 2.5228 2.5625 2.5684 2.5962 2.5995 2.7200 2.7245 2.7474 2.7503 3.4415 3.4473 4.1258 4.1343 6.1461 6.1625 6.5244 6.5302 9.9373 9.9694 10.1946 10.2421 11.0610 11.1320 11.5511 11.6478 11.8875 11.9355 12.1606 12.1622 12.5794 12.5931 12.8798 12.9530 13.4649 13.4821 13.5637 13.5836 14.3786 14.4083 14.5550 14.5748 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.0000 ( 9844 PWs) bands (ev): -17.5008 -17.5004 -17.3295 -17.3293 -17.3056 -17.3051 -17.2801 -17.2777 -17.2395 -17.2384 -17.2165 -17.2094 -17.1803 -17.1757 -17.0792 -17.0778 -17.0714 -17.0691 -16.9910 -16.9880 -16.8719 -16.8710 -16.8387 -16.8378 -12.3777 -12.3761 -12.3504 -12.3497 -12.2945 -12.2941 -12.2931 -12.2916 -11.3407 -11.3371 -11.3305 -11.3274 -11.3121 -11.3087 -11.3024 -11.3024 -9.8951 -9.8925 -9.8790 -9.8784 -9.8378 -9.8360 -9.8318 -9.8285 -9.7550 -9.7526 -9.7512 -9.7490 -8.8000 -8.7996 -8.7880 -8.7863 -8.7802 -8.7751 -8.7741 -8.7711 -8.7564 -8.7559 -8.7018 -8.6986 -3.2197 -3.2193 -3.0680 -3.0671 -2.1223 -2.1214 -2.0709 -2.0648 -0.4244 -0.4088 -0.2508 -0.1608 -0.0099 0.0630 0.1619 0.1937 0.3405 0.3434 0.9662 0.9928 1.0378 1.0581 1.2002 1.2110 1.2351 1.2361 1.3243 1.3409 1.5220 1.5346 1.5366 1.5658 1.5935 1.5971 1.6674 1.6801 1.6806 1.6949 1.7746 1.7935 1.8915 1.8979 1.9204 1.9315 1.9825 1.9875 2.0190 2.0281 2.0589 2.0617 2.1891 2.1925 2.1933 2.2009 2.3286 2.3310 2.3877 2.3912 2.4733 2.4745 2.4825 2.4835 2.5042 2.5124 2.5898 2.5964 2.6463 2.6490 2.7167 2.7238 2.7709 2.7728 3.8932 3.8965 4.8134 4.8206 5.7077 5.7094 5.9420 5.9524 9.6635 9.7071 10.4263 10.4914 10.5479 10.6451 11.3954 11.5651 12.1448 12.1646 12.2809 12.4979 12.6397 12.6399 12.8050 12.9099 13.2533 13.3568 13.7124 13.7460 14.1445 14.1519 14.2540 14.2665 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.1917 ( 9852 PWs) bands (ev): -17.4679 -17.4674 -17.3818 -17.3808 -17.3174 -17.3166 -17.3131 -17.3127 -17.2211 -17.2200 -17.1952 -17.1941 -17.1272 -17.1241 -17.0853 -17.0810 -17.0634 -17.0612 -17.0184 -17.0150 -16.8641 -16.8631 -16.8474 -16.8464 -12.3708 -12.3696 -12.3571 -12.3563 -12.2955 -12.2947 -12.2920 -12.2909 -11.3382 -11.3366 -11.3331 -11.3314 -11.3088 -11.3062 -11.3036 -11.3028 -9.8890 -9.8867 -9.8799 -9.8792 -9.8375 -9.8373 -9.8347 -9.8319 -9.7575 -9.7566 -9.7493 -9.7484 -8.7952 -8.7949 -8.7867 -8.7856 -8.7797 -8.7777 -8.7670 -8.7666 -8.7502 -8.7496 -8.7174 -8.7162 -3.1863 -3.1860 -3.1109 -3.1105 -2.1212 -2.1211 -2.0930 -2.0895 -0.3477 -0.3281 -0.2513 -0.2036 0.0863 0.1282 0.1589 0.1867 0.4614 0.4654 0.8500 0.8628 1.0998 1.1282 1.1470 1.1525 1.2121 1.2262 1.2886 1.2956 1.3751 1.3910 1.4012 1.4083 1.5819 1.5937 1.6326 1.6391 1.7461 1.7618 1.8017 1.8068 1.9215 1.9249 1.9546 1.9603 2.0621 2.0656 2.0989 2.1058 2.1206 2.1245 2.1776 2.1852 2.2150 2.2214 2.2428 2.2443 2.3853 2.3873 2.3940 2.3996 2.4551 2.4554 2.4838 2.4851 2.6254 2.6319 2.6477 2.6512 2.7317 2.7367 2.7595 2.7597 4.1384 4.1425 4.5890 4.5955 5.8091 5.8102 5.9309 5.9378 9.7859 9.8423 10.1636 10.2484 10.7273 10.7849 11.1516 11.2496 12.2129 12.2322 12.4485 12.5019 12.6716 12.6758 12.8753 12.9389 13.3550 13.3725 13.6785 13.6819 14.0056 14.0163 14.2658 14.2779 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 9860 PWs) bands (ev): -17.5509 -17.5502 -17.3176 -17.3171 -17.3160 -17.3142 -17.2646 -17.2592 -17.2380 -17.2343 -17.2224 -17.2138 -17.1522 -17.1521 -17.0711 -17.0705 -17.0561 -17.0497 -17.0179 -17.0178 -16.8621 -16.8608 -16.8368 -16.8315 -12.3709 -12.3682 -12.3454 -12.3439 -12.3014 -12.2990 -12.2989 -12.2938 -11.3403 -11.3355 -11.3291 -11.3259 -11.3096 -11.3086 -11.3059 -11.3021 -9.8933 -9.8913 -9.8798 -9.8785 -9.8364 -9.8348 -9.8166 -9.8149 -9.7630 -9.7618 -9.7586 -9.7569 -8.7934 -8.7921 -8.7829 -8.7808 -8.7767 -8.7731 -8.7701 -8.7678 -8.7613 -8.7607 -8.7326 -8.7299 -3.5573 -3.5561 -3.0889 -3.0855 -2.2741 -2.2698 -1.2716 -1.2659 -0.3257 -0.3038 -0.2943 -0.2910 0.0382 0.0677 0.4515 0.4915 0.6866 0.7094 0.7095 0.8044 0.9846 0.9992 1.0917 1.1337 1.1621 1.1678 1.2181 1.2436 1.3871 1.3969 1.4987 1.5131 1.5356 1.5559 1.6179 1.6281 1.7078 1.7285 1.7831 1.7851 1.9075 1.9369 1.9694 1.9730 1.9969 2.0014 2.0025 2.0138 2.1101 2.1145 2.1700 2.1736 2.1766 2.1901 2.2413 2.2447 2.2780 2.2850 2.3778 2.3820 2.5247 2.5308 2.5412 2.5572 2.5834 2.5885 2.6034 2.6245 2.6925 2.7110 2.7912 2.8011 3.4718 3.4751 4.6104 4.6111 5.6705 5.6940 6.5787 6.5850 9.8701 9.9834 10.0359 10.1135 10.8268 10.8608 11.5924 11.6977 12.0673 12.1287 12.3163 12.3539 12.4633 12.5588 12.6662 12.7863 13.3445 13.3842 13.8003 13.8372 13.9912 14.0580 14.4827 14.5952 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.1917 ( 9852 PWs) bands (ev): -17.5163 -17.5153 -17.4188 -17.4180 -17.3022 -17.3018 -17.2701 -17.2665 -17.2252 -17.2169 -17.1630 -17.1535 -17.1393 -17.1335 -17.0715 -17.0673 -17.0592 -17.0560 -17.0483 -17.0395 -16.8630 -16.8618 -16.8375 -16.8324 -12.3666 -12.3642 -12.3499 -12.3480 -12.3024 -12.2994 -12.2970 -12.2939 -11.3374 -11.3341 -11.3312 -11.3291 -11.3107 -11.3099 -11.3036 -11.3007 -9.8884 -9.8864 -9.8814 -9.8792 -9.8367 -9.8356 -9.8191 -9.8178 -9.7666 -9.7637 -9.7570 -9.7536 -8.7941 -8.7923 -8.7922 -8.7858 -8.7780 -8.7774 -8.7714 -8.7632 -8.7557 -8.7550 -8.7287 -8.7276 -3.4841 -3.4832 -3.2315 -3.2297 -2.1971 -2.1916 -1.2252 -1.2133 -0.3857 -0.3574 -0.2544 -0.2305 0.0725 0.1023 0.2908 0.3904 0.5504 0.6025 0.7864 0.9095 0.9190 0.9897 1.1779 1.1871 1.2391 1.2575 1.2670 1.2743 1.3902 1.4011 1.4103 1.4227 1.4592 1.4662 1.6869 1.6945 1.7509 1.7661 1.7992 1.8072 1.8537 1.8665 1.9459 1.9622 1.9912 1.9985 2.0487 2.0539 2.1122 2.1154 2.1458 2.1472 2.1800 2.1859 2.2621 2.2721 2.3051 2.3172 2.4170 2.4252 2.4529 2.4689 2.4987 2.5085 2.5647 2.5769 2.6357 2.6531 2.7071 2.7154 2.7693 2.7795 3.7192 3.7222 4.2684 4.2710 5.8196 5.8341 6.5861 6.5908 9.8511 9.9222 10.1172 10.2738 10.8312 10.8971 11.5207 11.7084 11.8255 11.9088 12.0531 12.1865 12.6328 12.6867 12.8663 12.9330 13.3887 13.4720 13.5931 13.6333 14.0973 14.1945 14.4338 14.4980 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 9859 PWs) bands (ev): -17.4890 -17.4883 -17.3224 -17.3214 -17.3077 -17.3038 -17.2646 -17.2620 -17.2561 -17.2495 -17.2220 -17.2130 -17.1798 -17.1760 -17.0843 -17.0796 -17.0755 -17.0672 -17.0115 -17.0062 -16.8639 -16.8601 -16.8392 -16.8351 -12.3732 -12.3724 -12.3497 -12.3483 -12.2986 -12.2976 -12.2957 -12.2927 -11.3405 -11.3380 -11.3288 -11.3263 -11.3104 -11.3092 -11.3045 -11.3019 -9.8943 -9.8922 -9.8803 -9.8773 -9.8369 -9.8330 -9.8235 -9.8208 -9.7638 -9.7616 -9.7561 -9.7553 -8.8058 -8.8031 -8.7860 -8.7827 -8.7798 -8.7763 -8.7691 -8.7684 -8.7624 -8.7598 -8.7193 -8.7152 -3.2600 -3.2591 -3.0421 -3.0401 -2.2725 -2.2668 -1.8575 -1.8479 -0.3606 -0.3123 -0.2020 -0.0869 0.0233 0.0898 0.1913 0.2422 0.3252 0.3864 0.8552 0.9079 0.9412 0.9873 1.0817 1.0957 1.2100 1.2192 1.2650 1.2804 1.4175 1.4514 1.4817 1.4902 1.5718 1.5959 1.6702 1.6736 1.7260 1.7373 1.8280 1.8363 1.8913 1.8959 2.0056 2.0163 2.0407 2.0433 2.1045 2.1090 2.1152 2.1214 2.1956 2.2008 2.2378 2.2402 2.2578 2.2590 2.3591 2.3602 2.4254 2.4336 2.4722 2.4777 2.5360 2.5420 2.5945 2.6068 2.6330 2.6398 2.6902 2.6924 2.7372 2.7382 4.0312 4.0392 4.5932 4.6094 5.6338 5.6421 6.2386 6.2420 9.7327 9.8144 10.1222 10.2007 10.6912 10.8348 11.2451 11.3754 12.0147 12.0343 12.2102 12.2828 12.5541 12.6137 12.8446 12.9164 13.3022 13.4650 13.7013 13.7833 13.7969 13.9852 14.1891 14.2561 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.1917 ( 9859 PWs) bands (ev): -17.4580 -17.4570 -17.3704 -17.3694 -17.3192 -17.3186 -17.2987 -17.2964 -17.2480 -17.2405 -17.1914 -17.1847 -17.1278 -17.1259 -17.0863 -17.0806 -17.0726 -17.0651 -17.0365 -17.0303 -16.8609 -16.8579 -16.8432 -16.8385 -12.3679 -12.3675 -12.3550 -12.3532 -12.2993 -12.2970 -12.2957 -12.2926 -11.3381 -11.3361 -11.3315 -11.3295 -11.3106 -11.3064 -11.3059 -11.3012 -9.8887 -9.8871 -9.8810 -9.8794 -9.8389 -9.8351 -9.8247 -9.8221 -9.7653 -9.7634 -9.7567 -9.7534 -8.8021 -8.7992 -8.7880 -8.7857 -8.7798 -8.7746 -8.7695 -8.7649 -8.7553 -8.7535 -8.7287 -8.7262 -3.2421 -3.2407 -3.0675 -3.0647 -2.3249 -2.3176 -1.7942 -1.7840 -0.3433 -0.3254 -0.1679 -0.1074 0.0455 0.0907 0.2237 0.2819 0.3521 0.4260 0.7333 0.7729 0.9536 1.0012 1.1479 1.1729 1.2350 1.2518 1.3236 1.3369 1.3524 1.3668 1.4677 1.4784 1.5243 1.5416 1.6172 1.6333 1.7334 1.7423 1.8379 1.8565 1.9184 1.9260 1.9695 1.9825 2.0429 2.0484 2.0767 2.0860 2.1575 2.1651 2.1795 2.1882 2.2090 2.2161 2.2914 2.3007 2.3460 2.3537 2.4211 2.4297 2.4551 2.4674 2.5350 2.5419 2.5640 2.5756 2.6433 2.6511 2.6902 2.6982 2.7429 2.7503 4.1802 4.1891 4.4648 4.4781 5.6915 5.7000 6.2244 6.2254 9.8085 9.8639 10.0365 10.1517 10.7544 10.8268 11.3043 11.4205 11.8741 11.9319 12.1039 12.1849 12.5329 12.5755 12.7757 12.9033 13.3977 13.5022 13.7320 13.8268 13.9341 13.9752 14.1979 14.2610 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 9892 PWs) bands (ev): -17.4683 -17.4678 -17.3120 -17.3095 -17.3073 -17.3026 -17.2889 -17.2834 -17.2248 -17.2232 -17.2103 -17.2048 -17.1723 -17.1714 -17.1100 -17.1083 -17.0936 -17.0873 -17.0303 -17.0293 -16.8460 -16.8449 -16.8376 -16.8342 -12.3655 -12.3652 -12.3489 -12.3483 -12.3023 -12.3018 -12.3004 -12.2977 -11.3389 -11.3387 -11.3255 -11.3252 -11.3145 -11.3113 -11.3018 -11.3008 -9.8931 -9.8913 -9.8805 -9.8783 -9.8263 -9.8236 -9.8172 -9.8160 -9.7740 -9.7727 -9.7689 -9.7662 -8.8049 -8.8034 -8.7821 -8.7816 -8.7794 -8.7769 -8.7723 -8.7694 -8.7669 -8.7636 -8.7509 -8.7427 -3.3847 -3.3843 -2.8455 -2.8451 -2.5194 -2.5166 -1.4391 -1.4306 -0.4082 -0.4044 -0.1522 -0.1354 -0.0165 0.0346 0.3338 0.3610 0.4458 0.4560 0.5818 0.7402 0.7689 0.8226 0.9738 1.0440 1.2844 1.2867 1.3134 1.3197 1.3334 1.3436 1.5238 1.5352 1.5719 1.5744 1.6223 1.6404 1.6827 1.6879 1.8924 1.8939 1.9268 1.9343 1.9955 1.9987 2.0381 2.0500 2.1312 2.1374 2.2223 2.2289 2.2491 2.2560 2.2819 2.2865 2.3212 2.3339 2.3991 2.4059 2.4085 2.4136 2.4412 2.4457 2.4730 2.4901 2.5269 2.5294 2.6093 2.6229 2.6869 2.6907 2.7028 2.7058 4.1158 4.1179 4.2117 4.2211 5.8860 5.8904 6.4345 6.4354 9.7854 9.7991 9.9899 10.0691 10.7776 10.8260 11.0254 11.1214 11.9090 11.9560 12.2061 12.2835 12.3537 12.3856 12.7472 12.7502 13.1951 13.2399 13.3904 13.4511 14.0545 14.0932 14.3251 14.3945 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.1917 ( 9889 PWs) bands (ev): -17.4394 -17.4385 -17.3628 -17.3612 -17.3088 -17.3087 -17.2961 -17.2933 -17.2351 -17.2273 -17.1749 -17.1711 -17.1581 -17.1514 -17.1200 -17.1136 -17.0796 -17.0757 -17.0445 -17.0434 -16.8462 -16.8451 -16.8383 -16.8347 -12.3620 -12.3613 -12.3527 -12.3518 -12.3023 -12.3018 -12.3006 -12.2977 -11.3360 -11.3358 -11.3291 -11.3277 -11.3122 -11.3086 -11.3049 -11.3026 -9.8885 -9.8873 -9.8819 -9.8808 -9.8274 -9.8240 -9.8183 -9.8174 -9.7760 -9.7713 -9.7693 -9.7661 -8.8035 -8.8010 -8.7917 -8.7897 -8.7784 -8.7758 -8.7720 -8.7687 -8.7592 -8.7574 -8.7504 -8.7455 -3.3141 -3.3137 -3.0826 -3.0817 -2.2113 -2.2065 -1.6322 -1.6231 -0.4161 -0.3966 -0.1954 -0.1629 0.0426 0.0668 0.3232 0.3685 0.4740 0.4947 0.6033 0.6962 0.8614 0.9733 1.0472 1.1368 1.2664 1.2743 1.2925 1.3003 1.3665 1.3723 1.4214 1.4376 1.5515 1.5610 1.6161 1.6190 1.6714 1.6752 1.8059 1.8097 1.9488 1.9632 1.9972 1.9974 2.0541 2.0617 2.1216 2.1265 2.1954 2.2045 2.2239 2.2266 2.2922 2.2982 2.3645 2.3672 2.3771 2.3843 2.4186 2.4224 2.4248 2.4371 2.5016 2.5098 2.5502 2.5603 2.5967 2.6072 2.6661 2.6740 2.7031 2.7113 4.1413 4.1450 4.1969 4.2034 5.9723 5.9772 6.3518 6.3525 9.8352 9.8490 9.9794 10.0568 10.8719 10.9169 11.1845 11.2578 11.7137 11.7652 11.9037 11.9506 12.3275 12.3627 12.7219 12.7563 13.3039 13.3461 13.5086 13.5740 14.0897 14.1226 14.2491 14.3004 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.3409 ev ! total energy = -1124.96325373 Ry Harris-Foulkes estimate = -1124.96325373 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -444.69580238 Ry hartree contribution = 313.95407706 Ry xc contribution = -244.38699092 Ry ewald contribution = -749.83453748 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file PbF3.save init_run : 8.65s CPU 4.69s WALL ( 1 calls) electrons : 156.30s CPU 109.76s WALL ( 1 calls) Called by init_run: wfcinit : 7.62s CPU 4.07s WALL ( 1 calls) potinit : 0.19s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 124.64s CPU 90.83s WALL ( 9 calls) sum_band : 28.62s CPU 14.88s WALL ( 9 calls) v_of_rho : 0.18s CPU 0.10s WALL ( 10 calls) v_h : 0.04s CPU 0.03s WALL ( 10 calls) v_xc : 0.14s CPU 0.08s WALL ( 10 calls) newd : 2.66s CPU 1.46s WALL ( 10 calls) mix_rho : 0.14s CPU 0.07s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.09s WALL ( 228 calls) cegterg : 122.48s CPU 89.70s WALL ( 108 calls) Called by sum_band: sum_band:bec : 2.39s CPU 1.22s WALL ( 108 calls) addusdens : 0.74s CPU 0.48s WALL ( 9 calls) Called by *egterg: h_psi : 90.96s CPU 59.83s WALL ( 376 calls) s_psi : 5.37s CPU 4.06s WALL ( 376 calls) g_psi : 0.06s CPU 0.05s WALL ( 256 calls) cdiaghg : 22.23s CPU 20.58s WALL ( 364 calls) cegterg:over : 3.52s CPU 3.55s WALL ( 256 calls) cegterg:upda : 2.68s CPU 2.11s WALL ( 256 calls) cegterg:last : 0.91s CPU 0.90s WALL ( 108 calls) cdiaghg:chol : 0.89s CPU 0.84s WALL ( 364 calls) cdiaghg:inve : 0.78s CPU 0.67s WALL ( 364 calls) cdiaghg:para : 1.47s CPU 1.40s WALL ( 728 calls) Called by h_psi: h_psi:vloc : 80.35s CPU 52.31s WALL ( 376 calls) h_psi:vnl : 10.45s CPU 7.42s WALL ( 376 calls) add_vuspsi : 5.27s CPU 3.74s WALL ( 376 calls) General routines calbec : 8.32s CPU 5.28s WALL ( 484 calls) fft : 0.66s CPU 0.35s WALL ( 294 calls) ffts : 0.10s CPU 0.05s WALL ( 76 calls) fftw : 98.81s CPU 61.40s WALL ( 232684 calls) interpolate : 0.18s CPU 0.10s WALL ( 76 calls) Parallel routines fft_scatter : 69.50s CPU 45.34s WALL ( 233054 calls) PWSCF : 2m52.81s CPU 2m 3.76s WALL This run was terminated on: 5:52:53 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=