Program PWSCF v.5.1.1 starts on 18Oct2015 at 17:59:37 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 53 24 6 3554 1062 156 Max 55 25 7 3559 1099 167 Sum 2563 1159 313 170723 51901 7763 bravais-lattice index = 14 lattice parameter (alat) = 9.4392 a.u. unit-cell volume = 1191.5890 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 416.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.439181 celldm(2)= 1.000000 celldm(3)= 1.636036 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 1.636036 ) 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 0.611233 ) PseudoPot. # 1 for Hg read from file: /home/autes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 Pb read from file: /home/autes/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 Sr read from file: /home/autes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 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 Hg 12.00 200.59000 Hg( 1.00) Pb 14.00 207.20000 Pb( 1.00) Sr 10.00 87.62000 Sr( 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 ) ( -0.8180180 ) 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 ) ( -0.8180180 ) 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 ) ( -0.8180180 ) 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 ) ( -0.8180180 ) 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 ) ( -0.8180180 ) 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 ) ( -0.8180180 ) 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 C2 2C3 -2C3 2C6 -2C6 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C6 3 4 2C3 5 6 3s_v-3s_v 7 -7 9 10 -10 -9 3s_d-3s_d 8 -8 12 -11 11 -12 -E -1 -2C6 -3 -4 -2C3 -5 -6 Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.2037445), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2037445), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2037445), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2037445), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2037445), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2037445), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2037445), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 170723 G-vectors FFT dimensions: ( 64, 64, 108) Smooth grid: 51901 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.36 Mb ( 278, 86) NL pseudopotentials 0.43 Mb ( 139, 204) Each V/rho on FFT grid 0.19 Mb ( 12288) Each G-vector array 0.03 Mb ( 3559) G-vector shells 0.01 Mb ( 1715) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.46 Mb ( 278, 344) Each subspace H/S matrix 1.81 Mb ( 344, 344) Each matrix 0.54 Mb ( 204, 2, 86) Arrays for rho mixing 1.50 Mb ( 12288, 8) Initial potential from superposition of free atoms starting charge 71.98258, renormalised to 72.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 73.0 secs per-process dynamical memory: 56.8 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.90E-04, avg # of iterations = 6.4 total cpu time spent up to now is 108.4 secs total energy = -609.60287665 Ry Harris-Foulkes estimate = -609.66791403 Ry estimated scf accuracy < 0.17652763 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.45E-04, avg # of iterations = 2.0 total cpu time spent up to now is 118.4 secs total energy = -609.60809889 Ry Harris-Foulkes estimate = -609.61896787 Ry estimated scf accuracy < 0.03422471 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.75E-05, avg # of iterations = 5.3 total cpu time spent up to now is 134.6 secs total energy = -609.61350612 Ry Harris-Foulkes estimate = -609.61508628 Ry estimated scf accuracy < 0.00694769 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.65E-06, avg # of iterations = 2.9 total cpu time spent up to now is 145.7 secs total energy = -609.61437944 Ry Harris-Foulkes estimate = -609.61486857 Ry estimated scf accuracy < 0.00153393 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.13E-06, avg # of iterations = 5.3 total cpu time spent up to now is 159.2 secs total energy = -609.61472980 Ry Harris-Foulkes estimate = -609.61475308 Ry estimated scf accuracy < 0.00014431 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 3.4 total cpu time spent up to now is 171.0 secs total energy = -609.61475797 Ry Harris-Foulkes estimate = -609.61475978 Ry estimated scf accuracy < 0.00000923 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.28E-08, avg # of iterations = 4.4 total cpu time spent up to now is 187.6 secs total energy = -609.61476325 Ry Harris-Foulkes estimate = -609.61476324 Ry estimated scf accuracy < 0.00000191 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.65E-09, avg # of iterations = 2.0 total cpu time spent up to now is 196.4 secs total energy = -609.61476336 Ry Harris-Foulkes estimate = -609.61476340 Ry estimated scf accuracy < 0.00000044 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.11E-10, avg # of iterations = 4.0 total cpu time spent up to now is 209.7 secs total energy = -609.61476355 Ry Harris-Foulkes estimate = -609.61476353 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.90E-11, avg # of iterations = 2.6 total cpu time spent up to now is 221.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6495 PWs) bands (ev): -25.2364 -25.2364 -25.2273 -25.2273 -8.3717 -8.3717 -8.3527 -8.3527 -8.2808 -8.2808 -8.2744 -8.2744 -7.8407 -7.8407 -7.8405 -7.8405 -7.2226 -7.2226 -7.0914 -7.0914 -6.8890 -6.8890 -6.8775 -6.8775 -5.2973 -5.2973 -5.2967 -5.2967 -5.2512 -5.2512 -5.2433 -5.2433 -5.2172 -5.2172 -5.2161 -5.2161 0.2973 0.2973 0.6479 0.6479 1.6971 1.6971 1.7080 1.7080 1.8892 1.8892 2.1203 2.1203 3.3423 3.3423 3.3535 3.3535 3.5769 3.5769 3.6242 3.6242 3.6695 3.6695 3.9928 3.9928 6.3317 6.3317 7.9950 7.9950 8.4708 8.4708 8.5154 8.5154 8.9153 8.9153 9.3228 9.3228 9.5637 9.5637 10.8847 10.8847 11.9730 11.9730 12.7916 12.7916 12.8166 12.8166 13.8207 13.8207 14.3265 14.3266 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 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 0.2037 ( 6520 PWs) bands (ev): -25.2342 -25.2342 -25.2296 -25.2296 -8.3662 -8.3662 -8.3567 -8.3567 -8.2792 -8.2792 -8.2760 -8.2760 -7.8405 -7.8405 -7.8404 -7.8404 -7.1914 -7.1914 -7.1258 -7.1258 -6.8861 -6.8861 -6.8804 -6.8804 -5.2970 -5.2970 -5.2967 -5.2967 -5.2492 -5.2492 -5.2453 -5.2453 -5.2170 -5.2170 -5.2164 -5.2164 0.3916 0.3916 0.5687 0.5687 1.6997 1.6997 1.7051 1.7051 1.9272 1.9272 2.0407 2.0407 3.3443 3.3443 3.3505 3.3505 3.5883 3.5883 3.6120 3.6120 3.7030 3.7030 3.8420 3.8420 6.9123 6.9123 7.9211 7.9211 8.1272 8.1272 8.4112 8.4112 9.0631 9.0631 9.3853 9.3853 9.6091 9.6091 10.3792 10.3792 12.5442 12.5442 13.0153 13.0153 13.0638 13.0638 13.6114 13.6114 13.7411 13.7411 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 6512 PWs) bands (ev): -25.2354 -25.2353 -25.2263 -25.2263 -8.3956 -8.3890 -8.3822 -8.3750 -8.2224 -8.2222 -8.2124 -8.2099 -7.8663 -7.8533 -7.8358 -7.8345 -7.2436 -7.1767 -7.1198 -7.0665 -6.9494 -6.9422 -6.9278 -6.9217 -5.3261 -5.3235 -5.3036 -5.3016 -5.2724 -5.2699 -5.2559 -5.2499 -5.2387 -5.2364 -5.2117 -5.2089 0.5510 0.5745 0.8276 0.8967 1.6543 1.6681 1.6695 1.6823 1.8536 1.9379 2.0431 2.2425 3.2677 3.2796 3.3107 3.3127 3.5516 3.5620 3.6029 3.6077 3.6652 3.6892 3.9452 4.0317 5.8586 6.0185 7.0853 7.1004 7.6522 7.9728 8.6301 8.7308 9.1283 9.1309 10.5669 10.6816 10.8243 10.9350 11.1026 11.2318 11.5297 12.0224 12.4946 12.6204 12.6810 12.7688 13.2838 13.6318 13.9291 14.0987 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 0.9886 0.0186 0.0000 0.0000 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 0.1925 0.2037 ( 6483 PWs) bands (ev): -25.2331 -25.2331 -25.2286 -25.2286 -8.3916 -8.3850 -8.3849 -8.3779 -8.2198 -8.2190 -8.2148 -8.2129 -7.8627 -7.8562 -7.8354 -7.8348 -7.2137 -7.1516 -7.1502 -7.0948 -6.9449 -6.9377 -6.9344 -6.9276 -5.3254 -5.3241 -5.3029 -5.3019 -5.2718 -5.2706 -5.2544 -5.2514 -5.2382 -5.2370 -5.2109 -5.2095 0.6304 0.6636 0.7701 0.8268 1.6576 1.6645 1.6729 1.6793 1.8832 1.9760 1.9904 2.1412 3.2701 3.2767 3.3097 3.3110 3.5623 3.5701 3.5882 3.5940 3.6941 3.7312 3.8127 3.8821 6.2245 6.3342 6.8087 6.8327 8.1066 8.3963 8.8257 8.8604 8.9519 8.9524 9.7319 9.7487 11.0700 11.1559 11.4081 11.4353 11.9471 12.1295 12.6482 12.6972 12.8989 12.9063 13.4594 13.5309 13.5937 13.6365 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 0.0000 0.0000 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 0.3849-0.0000 ( 6488 PWs) bands (ev): -25.2333 -25.2332 -25.2243 -25.2243 -8.4060 -8.4022 -8.3952 -8.3914 -8.1152 -8.1065 -8.1004 -8.0995 -7.8948 -7.8669 -7.8521 -7.8420 -7.2451 -7.1697 -7.1638 -7.1314 -7.0638 -7.0403 -6.9806 -6.9796 -5.3869 -5.3855 -5.3704 -5.3703 -5.3021 -5.2957 -5.2800 -5.2761 -5.2305 -5.2225 -5.2181 -5.2111 0.9829 0.9978 1.0912 1.1325 1.6479 1.6956 1.8122 1.8317 1.8792 2.0012 2.0389 2.3542 3.2840 3.2877 3.2921 3.3179 3.5139 3.5528 3.5703 3.6043 3.6635 3.7216 3.9213 4.0764 5.2088 5.3408 5.9671 6.0253 7.7081 7.9261 9.0765 9.1429 9.5798 9.6342 10.4477 10.5805 10.6645 10.6808 11.2918 11.5471 12.1665 12.2977 12.3231 12.3922 12.7427 12.7816 13.5146 13.5666 13.8160 13.8335 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 0.9696 0.0621 0.0196 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 0.3849 0.2037 ( 6480 PWs) bands (ev): -25.2310 -25.2310 -25.2265 -25.2265 -8.4027 -8.3989 -8.3973 -8.3935 -8.1112 -8.1046 -8.1038 -8.1011 -7.8873 -7.8733 -7.8493 -7.8443 -7.2252 -7.1872 -7.1537 -7.1376 -7.0470 -7.0283 -7.0045 -6.9988 -5.3865 -5.3858 -5.3704 -5.3703 -5.3005 -5.2973 -5.2791 -5.2771 -5.2284 -5.2244 -5.2162 -5.2127 1.0301 1.0313 1.0776 1.1052 1.6573 1.6807 1.8265 1.8336 1.9009 1.9851 2.0800 2.2584 3.2855 3.2881 3.2905 3.3080 3.5259 3.5540 3.5577 3.5849 3.6968 3.7764 3.8107 3.9437 5.3881 5.4506 5.7580 5.7782 8.3447 8.5416 9.2431 9.2939 9.4202 9.4462 10.0183 10.0531 10.8620 10.9282 11.2798 11.3167 12.3819 12.4081 12.5745 12.6146 12.7166 12.8280 13.2960 13.3108 13.5365 13.5666 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 0.0000 0.0000 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 = 0.0000-0.5774 0.0000 ( 6484 PWs) bands (ev): -25.2322 -25.2322 -25.2233 -25.2233 -8.4033 -8.4033 -8.3932 -8.3932 -8.0418 -8.0418 -8.0353 -8.0353 -7.8909 -7.8909 -7.8618 -7.8618 -7.2392 -7.2392 -7.2118 -7.2118 -7.0796 -7.0796 -6.9844 -6.9844 -5.4202 -5.4202 -5.4195 -5.4195 -5.2983 -5.2983 -5.2956 -5.2956 -5.2235 -5.2235 -5.2147 -5.2147 1.0647 1.0647 1.1087 1.1087 1.7555 1.7555 1.8539 1.8539 2.1100 2.1100 2.2785 2.2785 3.3859 3.3859 3.3965 3.3965 3.5895 3.5895 3.6321 3.6321 3.8166 3.8166 3.9138 3.9138 5.1191 5.1191 5.2599 5.2599 7.8434 7.8434 9.3980 9.3980 9.6469 9.6469 10.2981 10.2981 10.6686 10.6686 11.0472 11.0472 12.0300 12.0300 12.2646 12.2646 12.6197 12.6197 13.1893 13.1893 13.2608 13.2608 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 0.0467 0.0467 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 = 0.0000-0.5774 0.2037 ( 6478 PWs) bands (ev): -25.2300 -25.2300 -25.2255 -25.2255 -8.4002 -8.4002 -8.3951 -8.3951 -8.0399 -8.0399 -8.0367 -8.0367 -7.8832 -7.8832 -7.8686 -7.8686 -7.2320 -7.2320 -7.2183 -7.2183 -7.0582 -7.0582 -7.0106 -7.0106 -5.4200 -5.4200 -5.4197 -5.4197 -5.2977 -5.2977 -5.2964 -5.2964 -5.2212 -5.2212 -5.2167 -5.2167 1.0814 1.0814 1.1036 1.1036 1.7743 1.7743 1.8219 1.8219 2.1602 2.1602 2.2436 2.2436 3.3832 3.3832 3.3887 3.3887 3.5948 3.5948 3.6151 3.6151 3.8610 3.8610 3.9133 3.9133 5.0278 5.0278 5.1078 5.1078 8.5082 8.5082 9.5066 9.5066 9.6667 9.6667 10.1903 10.1903 10.6595 10.6595 10.8257 10.8257 12.0504 12.0504 12.2641 12.2641 12.5762 12.5762 13.0274 13.0274 13.3702 13.3702 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 0.0871 0.0871 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 = 0.1667 0.2887-0.0000 ( 6478 PWs) bands (ev): -25.2338 -25.2338 -25.2248 -25.2248 -8.4055 -8.4006 -8.3941 -8.3889 -8.1463 -8.1408 -8.1283 -8.1173 -7.8873 -7.8640 -7.8458 -7.8402 -7.2503 -7.1695 -7.1487 -7.0855 -7.0382 -7.0265 -6.9814 -6.9627 -5.3728 -5.3717 -5.3470 -5.3467 -5.3032 -5.2971 -5.2721 -5.2687 -5.2365 -5.2338 -5.2074 -5.2072 0.8730 0.8785 1.0738 1.1270 1.6476 1.6551 1.7434 1.7657 1.8368 1.9398 2.0801 2.3476 3.2433 3.2615 3.3006 3.3020 3.5235 3.5510 3.5839 3.6014 3.6623 3.7057 3.9389 4.0632 5.4264 5.5664 6.3206 6.3650 7.7257 8.0079 8.6051 8.6800 9.2505 9.2816 10.5557 10.6664 10.8822 10.9367 11.4124 11.9142 12.1948 12.3915 12.5884 12.6533 12.9113 13.1048 13.1570 13.2657 13.6644 13.7803 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 0.9949 0.0544 0.0000 0.0000 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 = 0.1667 0.2887 0.2037 ( 6488 PWs) bands (ev): -25.2316 -25.2315 -25.2271 -25.2270 -8.4022 -8.3980 -8.3955 -8.3911 -8.1441 -8.1410 -8.1263 -8.1204 -7.8810 -7.8693 -7.8442 -7.8414 -7.2280 -7.1858 -7.1336 -7.1001 -7.0296 -7.0202 -6.9929 -6.9802 -5.3726 -5.3720 -5.3469 -5.3468 -5.3016 -5.2985 -5.2715 -5.2698 -5.2355 -5.2341 -5.2075 -5.2074 0.9139 0.9142 1.0702 1.1009 1.6494 1.6531 1.7542 1.7631 1.8609 1.9320 2.0945 2.2472 3.2454 3.2543 3.2994 3.3003 3.5286 3.5462 3.5771 3.5914 3.6938 3.7545 3.8173 3.9201 5.6603 5.7350 6.1012 6.1090 8.2804 8.5349 8.8104 8.9048 9.0704 9.1122 9.9480 9.9772 11.1778 11.3130 11.7414 12.0014 12.0823 12.2253 12.5546 12.5664 12.9641 13.0890 13.1130 13.1976 13.5669 13.6408 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 0.0000 0.0000 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 = 0.1667 0.4811-0.0000 ( 6469 PWs) bands (ev): -25.2322 -25.2322 -25.2233 -25.2232 -8.4037 -8.4029 -8.3917 -8.3909 -8.0428 -8.0373 -8.0239 -8.0152 -7.9051 -7.8796 -7.8702 -7.8557 -7.2981 -7.2683 -7.1927 -7.1687 -7.0887 -7.0675 -6.9932 -6.9734 -5.4376 -5.4375 -5.4136 -5.4122 -5.3128 -5.3086 -5.2918 -5.2888 -5.2303 -5.2286 -5.2082 -5.2038 0.8786 0.8908 1.2283 1.2876 1.6695 1.7111 1.8209 1.8802 1.8972 2.0238 2.4312 2.5486 3.3466 3.3516 3.4243 3.4802 3.5538 3.5692 3.6303 3.6493 3.7391 3.7686 4.0138 4.1131 5.1420 5.2680 5.6208 5.6879 7.7896 8.0420 8.3136 8.5556 9.0403 9.1112 9.8601 9.8931 10.9311 11.1089 11.3442 11.7748 12.0763 12.2748 12.4798 12.5453 12.6326 12.8263 13.0232 13.2055 13.5778 13.6918 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 0.0000 0.0000 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 = 0.1667 0.4811 0.2037 ( 6485 PWs) bands (ev): -25.2300 -25.2300 -25.2255 -25.2255 -8.4011 -8.4006 -8.3929 -8.3924 -8.0410 -8.0383 -8.0215 -8.0171 -7.8971 -7.8827 -7.8692 -7.8603 -7.2900 -7.2750 -7.1867 -7.1747 -7.0671 -7.0467 -7.0192 -6.9994 -5.4376 -5.4375 -5.4132 -5.4125 -5.3118 -5.3097 -5.2911 -5.2896 -5.2294 -5.2285 -5.2073 -5.2051 0.8881 0.8942 1.2496 1.2799 1.6767 1.6970 1.8340 1.8618 1.9374 1.9989 2.4560 2.5160 3.3460 3.3483 3.4339 3.4608 3.5549 3.5616 3.6308 3.6398 3.7892 3.8153 3.9542 4.0276 5.1965 5.2567 5.4462 5.4706 8.1930 8.3734 8.7055 8.8689 9.0038 9.1078 9.9887 10.0849 10.7239 10.8346 11.2310 11.3957 11.9564 12.1201 12.3290 12.4052 12.6097 12.6943 12.7457 12.9233 13.4163 13.5143 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 0.0008 0.0000 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 = 0.3333 0.5774-0.0000 ( 6492 PWs) bands (ev): -25.2317 -25.2317 -25.2228 -25.2228 -8.4027 -8.4027 -8.3863 -8.3863 -7.9700 -7.9688 -7.9688 -7.9688 -7.9246 -7.9246 -7.8671 -7.8671 -7.3612 -7.3430 -7.2161 -7.1930 -7.0805 -7.0805 -6.9784 -6.9784 -5.4715 -5.4715 -5.4389 -5.4364 -5.3215 -5.3215 -5.2939 -5.2939 -5.2291 -5.2291 -5.2064 -5.1989 0.7795 0.7795 1.2517 1.3382 1.6639 1.6639 1.8625 1.8625 1.8938 2.0059 2.7121 2.7121 3.3869 3.3869 3.5231 3.5231 3.5760 3.6476 3.6476 3.6664 3.9072 3.9072 4.1555 4.2237 5.4470 5.5466 5.5466 5.5723 7.3332 7.3332 8.2509 8.2509 8.5822 8.8213 9.1099 9.1099 11.1386 11.5555 11.5555 11.9193 12.1836 12.1836 12.3076 12.7227 12.7227 12.8292 12.8292 12.9400 13.4693 13.5471 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 0.0000 0.0000 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 = 0.3333 0.5774 0.2037 ( 6471 PWs) bands (ev): -25.2295 -25.2295 -25.2250 -25.2250 -8.4009 -8.4009 -8.3869 -8.3869 -7.9697 -7.9691 -7.9680 -7.9680 -7.9207 -7.9207 -7.8704 -7.8704 -7.3565 -7.3473 -7.2105 -7.1989 -7.0591 -7.0591 -7.0039 -7.0039 -5.4715 -5.4715 -5.4382 -5.4369 -5.3216 -5.3216 -5.2939 -5.2939 -5.2289 -5.2289 -5.2044 -5.2007 0.7837 0.7837 1.2796 1.3238 1.6634 1.6634 1.8632 1.8632 1.9193 1.9765 2.7112 2.7112 3.3869 3.3869 3.5198 3.5198 3.5888 3.6328 3.6552 3.6552 3.9056 3.9056 4.1947 4.2277 5.3534 5.4108 5.4264 5.4264 7.5376 7.5376 8.1259 8.1259 9.2013 9.4152 9.6132 9.6132 10.7104 11.1723 11.2772 11.2772 11.8860 11.8860 12.0804 12.3694 12.4706 12.4706 12.6209 12.6209 13.5580 13.5702 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 0.0023 0.0000 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 10.6276 ev ! total energy = -609.61476360 Ry Harris-Foulkes estimate = -609.61476356 Ry estimated scf accuracy < 7.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -174.87101695 Ry hartree contribution = 135.30534921 Ry xc contribution = -165.99445900 Ry ewald contribution = -404.05454348 Ry smearing contrib. (-TS) = -0.00009338 Ry convergence has been achieved in 10 iterations Writing output data file SrHgPb.save init_run : 8.84s CPU 32.38s WALL ( 1 calls) electrons : 142.97s CPU 148.86s WALL ( 1 calls) Called by init_run: wfcinit : 3.35s CPU 6.58s WALL ( 1 calls) potinit : 0.98s CPU 3.62s WALL ( 1 calls) Called by electrons: c_bands : 117.10s CPU 119.21s WALL ( 11 calls) sum_band : 16.89s CPU 17.94s WALL ( 11 calls) v_of_rho : 0.47s CPU 1.65s WALL ( 11 calls) v_h : 0.05s CPU 0.10s WALL ( 11 calls) v_xc : 0.42s CPU 1.14s WALL ( 11 calls) newd : 8.32s CPU 8.68s WALL ( 11 calls) mix_rho : 0.42s CPU 1.64s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.20s WALL ( 322 calls) cegterg : 113.59s CPU 115.48s WALL ( 154 calls) Called by sum_band: sum_band:bec : 1.56s CPU 1.61s WALL ( 154 calls) addusdens : 3.69s CPU 3.69s WALL ( 11 calls) Called by *egterg: h_psi : 51.51s CPU 52.86s WALL ( 796 calls) s_psi : 6.70s CPU 6.90s WALL ( 796 calls) g_psi : 0.09s CPU 0.10s WALL ( 628 calls) cdiaghg : 38.74s CPU 41.09s WALL ( 768 calls) cegterg:over : 8.48s CPU 8.33s WALL ( 628 calls) cegterg:upda : 2.37s CPU 2.52s WALL ( 628 calls) cegterg:last : 1.04s CPU 1.08s WALL ( 154 calls) Called by h_psi: h_psi:vloc : 38.64s CPU 39.21s WALL ( 796 calls) h_psi:vnl : 12.78s CPU 13.51s WALL ( 796 calls) add_vuspsi : 4.96s CPU 5.17s WALL ( 796 calls) General routines calbec : 10.39s CPU 10.64s WALL ( 950 calls) fft : 1.33s CPU 3.77s WALL ( 335 calls) ffts : 0.08s CPU 0.24s WALL ( 88 calls) fftw : 41.43s CPU 42.25s WALL ( 174280 calls) interpolate : 0.45s CPU 0.63s WALL ( 88 calls) Parallel routines fft_scatter : 25.04s CPU 24.83s WALL ( 174703 calls) PWSCF : 2m40.89s CPU 3m55.20s WALL This run was terminated on: 18: 3:29 18Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=