Program PWSCF v.5.1.1 starts on 18Jul2015 at 15:59:54 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 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 21 18 5 1469 1216 191 Max 23 19 6 1479 1249 208 Sum 1017 891 265 70741 59021 9397 bravais-lattice index = 14 lattice parameter (alat) = 7.7736 a.u. unit-cell volume = 1359.1136 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 212.0000 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)= 7.773596 celldm(2)= 1.000000 celldm(3)= 2.893322 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.005672 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.005672 0.999984 0.000000 ) a(3) = ( 0.000000 0.000000 2.893322 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.005673 -0.000000 ) b(2) = ( 0.000000 1.000016 -0.000000 ) b(3) = ( 0.000000 0.000000 0.345623 ) PseudoPot. # 1 for S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Pb 14.00 207.20000 Pb( 1.00) 2 Sym. Ops. (no inversion) found ( 1 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 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5028362 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.4999920 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 s 2 -E -1 -s -2 Cartesian axes number of k points= 40 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 0.1152078), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666693 -0.0000000), wk = 0.0185185 k( 4) = ( 0.0000000 0.1666693 0.1152078), wk = 0.0370370 k( 5) = ( 0.0000000 0.3333387 -0.0000000), wk = 0.0185185 k( 6) = ( 0.0000000 0.3333387 0.1152078), wk = 0.0370370 k( 7) = ( 0.0000000 -0.5000080 0.0000000), wk = 0.0092593 k( 8) = ( 0.0000000 -0.5000080 0.1152078), wk = 0.0185185 k( 9) = ( 0.1666667 0.0009454 -0.0000000), wk = 0.0185185 k( 10) = ( 0.1666667 0.0009454 0.1152078), wk = 0.0370370 k( 11) = ( 0.1666667 0.1676148 -0.0000000), wk = 0.0185185 k( 12) = ( 0.1666667 0.1676148 0.1152078), wk = 0.0370370 k( 13) = ( 0.1666667 0.3342841 -0.0000000), wk = 0.0185185 k( 14) = ( 0.1666667 0.3342841 0.1152078), wk = 0.0370370 k( 15) = ( 0.1666667 -0.4990626 0.0000000), wk = 0.0185185 k( 16) = ( 0.1666667 -0.4990626 0.1152078), wk = 0.0370370 k( 17) = ( 0.1666667 -0.3323933 0.0000000), wk = 0.0185185 k( 18) = ( 0.1666667 -0.3323933 0.1152078), wk = 0.0370370 k( 19) = ( 0.1666667 -0.1657239 -0.0000000), wk = 0.0185185 k( 20) = ( 0.1666667 -0.1657239 0.1152078), wk = 0.0370370 k( 21) = ( 0.3333333 0.0018909 -0.0000000), wk = 0.0185185 k( 22) = ( 0.3333333 0.0018909 0.1152078), wk = 0.0370370 k( 23) = ( 0.3333333 0.1685602 -0.0000000), wk = 0.0185185 k( 24) = ( 0.3333333 0.1685602 0.1152078), wk = 0.0370370 k( 25) = ( 0.3333333 0.3352296 -0.0000000), wk = 0.0185185 k( 26) = ( 0.3333333 0.3352296 0.1152078), wk = 0.0370370 k( 27) = ( 0.3333333 -0.4981172 0.0000000), wk = 0.0185185 k( 28) = ( 0.3333333 -0.4981172 0.1152078), wk = 0.0370370 k( 29) = ( 0.3333333 -0.3314478 0.0000000), wk = 0.0185185 k( 30) = ( 0.3333333 -0.3314478 0.1152078), wk = 0.0370370 k( 31) = ( 0.3333333 -0.1647785 -0.0000000), wk = 0.0185185 k( 32) = ( 0.3333333 -0.1647785 0.1152078), wk = 0.0370370 k( 33) = ( -0.5000000 -0.0028363 0.0000000), wk = 0.0092593 k( 34) = ( -0.5000000 -0.0028363 0.1152078), wk = 0.0185185 k( 35) = ( -0.5000000 0.1638331 0.0000000), wk = 0.0185185 k( 36) = ( -0.5000000 0.1638331 0.1152078), wk = 0.0370370 k( 37) = ( -0.5000000 0.3305024 0.0000000), wk = 0.0185185 k( 38) = ( -0.5000000 0.3305024 0.1152078), wk = 0.0370370 k( 39) = ( -0.5000000 -0.5028443 0.0000000), wk = 0.0092593 k( 40) = ( -0.5000000 -0.5028443 0.1152078), wk = 0.0185185 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 = 0.0185185 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0370370 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0185185 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0370370 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0092593 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0185185 k( 9) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0185185 k( 10) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0370370 k( 11) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0185185 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0370370 k( 13) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0370370 k( 15) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0185185 k( 16) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0370370 k( 17) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0185185 k( 18) = ( 0.1666667 -0.3333333 0.3333333), wk = 0.0370370 k( 19) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0185185 k( 20) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0370370 k( 21) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0185185 k( 22) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0370370 k( 23) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0185185 k( 24) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0370370 k( 25) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 26) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 27) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0185185 k( 28) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0370370 k( 29) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0185185 k( 30) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0370370 k( 31) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0185185 k( 32) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0370370 k( 33) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0092593 k( 34) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0185185 k( 35) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0185185 k( 36) = ( -0.5000000 0.1666667 0.3333333), wk = 0.0370370 k( 37) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0185185 k( 38) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0370370 k( 39) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 40) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 Dense grid: 70741 G-vectors FFT dimensions: ( 40, 40, 108) Smooth grid: 59021 G-vectors FFT dimensions: ( 36, 36, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.24 Mb ( 324, 48) NL pseudopotentials 0.34 Mb ( 162, 136) Each V/rho on FFT grid 0.07 Mb ( 4800) Each G-vector array 0.01 Mb ( 1473) G-vector shells 0.01 Mb ( 747) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.95 Mb ( 324, 192) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 0.20 Mb ( 136, 2, 48) Arrays for rho mixing 0.59 Mb ( 4800, 8) Initial potential from superposition of free atoms starting charge 39.99787, renormalised to 40.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 43.4 secs per-process dynamical memory: 40.7 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 56.9 secs total energy = -311.90931264 Ry Harris-Foulkes estimate = -312.12358115 Ry estimated scf accuracy < 0.50100584 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.25E-03, avg # of iterations = 2.2 total cpu time spent up to now is 68.3 secs total energy = -311.99813323 Ry Harris-Foulkes estimate = -312.00377202 Ry estimated scf accuracy < 0.02543888 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.36E-05, avg # of iterations = 5.2 total cpu time spent up to now is 82.6 secs total energy = -311.99967241 Ry Harris-Foulkes estimate = -312.00083188 Ry estimated scf accuracy < 0.00772051 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.93E-05, avg # of iterations = 1.3 total cpu time spent up to now is 92.0 secs total energy = -312.00000001 Ry Harris-Foulkes estimate = -312.00013038 Ry estimated scf accuracy < 0.00158802 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.97E-06, avg # of iterations = 4.5 total cpu time spent up to now is 104.7 secs total energy = -312.00010416 Ry Harris-Foulkes estimate = -312.00010459 Ry estimated scf accuracy < 0.00007895 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.97E-07, avg # of iterations = 2.4 total cpu time spent up to now is 116.7 secs total energy = -312.00011745 Ry Harris-Foulkes estimate = -312.00012140 Ry estimated scf accuracy < 0.00001563 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.91E-08, avg # of iterations = 2.0 total cpu time spent up to now is 128.6 secs total energy = -312.00011982 Ry Harris-Foulkes estimate = -312.00012004 Ry estimated scf accuracy < 0.00000119 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.98E-09, avg # of iterations = 2.1 total cpu time spent up to now is 139.9 secs total energy = -312.00011997 Ry Harris-Foulkes estimate = -312.00012008 Ry estimated scf accuracy < 0.00000040 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.99E-10, avg # of iterations = 2.4 total cpu time spent up to now is 151.3 secs total energy = -312.00012000 Ry Harris-Foulkes estimate = -312.00012006 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.53E-11, avg # of iterations = 2.0 total cpu time spent up to now is 162.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7363 PWs) bands (ev): -15.4983 -15.4983 -15.4900 -15.4900 -15.4792 -15.4792 -15.4762 -15.4762 -13.0042 -13.0042 -12.9442 -12.9442 -12.9333 -12.9333 -12.9312 -12.9312 -12.9061 -12.9061 -12.8864 -12.8864 -10.6829 -10.6829 -9.2736 -9.2736 -4.8786 -4.8786 -3.3992 -3.3992 -1.1290 -1.1290 -0.4829 -0.4829 -0.1988 -0.1988 0.5007 0.5007 0.8538 0.8538 2.1241 2.1241 3.2215 3.2215 4.9457 4.9457 6.5828 6.5828 6.6376 6.6376 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1152 ( 7405 PWs) bands (ev): -15.4983 -15.4983 -15.4900 -15.4900 -15.4792 -15.4792 -15.4762 -15.4762 -13.0042 -13.0042 -12.9442 -12.9442 -12.9333 -12.9333 -12.9312 -12.9312 -12.9061 -12.9061 -12.8864 -12.8864 -10.6829 -10.6829 -9.2736 -9.2736 -4.8787 -4.8787 -3.3989 -3.3989 -1.1281 -1.1280 -0.4829 -0.4828 -0.1989 -0.1989 0.5005 0.5006 0.8538 0.8538 2.1231 2.1232 3.1476 3.1476 5.3097 5.3297 6.2009 6.2493 6.8091 6.8253 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 7409 PWs) bands (ev): -15.4971 -15.4965 -15.4901 -15.4882 -15.4795 -15.4765 -15.4753 -15.4750 -12.9971 -12.9940 -12.9435 -12.9418 -12.9293 -12.9287 -12.9262 -12.9254 -12.9095 -12.9092 -12.8936 -12.8926 -10.5195 -10.5177 -9.2197 -9.2160 -5.2206 -5.2197 -3.8589 -3.8581 -1.1185 -1.1069 -0.2566 -0.2393 0.0020 0.0382 0.7830 0.8010 1.2170 1.2804 1.8917 1.8958 3.4493 3.4647 5.0603 5.0668 5.6069 5.6990 6.2475 6.3778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1152 ( 7410 PWs) bands (ev): -15.4971 -15.4965 -15.4901 -15.4882 -15.4795 -15.4765 -15.4753 -15.4750 -12.9971 -12.9940 -12.9435 -12.9418 -12.9293 -12.9287 -12.9262 -12.9254 -12.9095 -12.9092 -12.8936 -12.8926 -10.5195 -10.5177 -9.2197 -9.2160 -5.2207 -5.2198 -3.8587 -3.8579 -1.1173 -1.1057 -0.2566 -0.2394 0.0019 0.0379 0.7828 0.8009 1.2169 1.2805 1.8905 1.8946 3.3855 3.4004 5.2113 5.2413 5.7330 5.8202 6.3117 6.4428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 7423 PWs) bands (ev): -15.4936 -15.4935 -15.4902 -15.4883 -15.4761 -15.4741 -15.4727 -15.4723 -12.9812 -12.9735 -12.9498 -12.9474 -12.9233 -12.9186 -12.9175 -12.9140 -12.9121 -12.9071 -12.9048 -12.9011 -10.0694 -10.0664 -9.1931 -9.1893 -5.7439 -5.7424 -4.8467 -4.8427 -0.7009 -0.6914 0.3208 0.3894 0.5104 0.6069 1.0953 1.1391 1.2841 1.3151 2.0020 2.0412 3.5735 3.6103 4.6022 4.6335 4.9810 5.0354 5.6385 5.6865 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1152 ( 7420 PWs) bands (ev): -15.4936 -15.4935 -15.4902 -15.4883 -15.4761 -15.4741 -15.4727 -15.4723 -12.9812 -12.9735 -12.9498 -12.9474 -12.9233 -12.9186 -12.9175 -12.9140 -12.9121 -12.9071 -12.9048 -12.9011 -10.0694 -10.0664 -9.1931 -9.1893 -5.7439 -5.7425 -4.8467 -4.8427 -0.6997 -0.6902 0.3207 0.3892 0.5103 0.6067 1.0948 1.1386 1.2836 1.3146 2.0025 2.0417 3.5643 3.5990 4.5373 4.5707 4.9878 5.0404 5.5997 5.6651 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 7386 PWs) bands (ev): -15.4911 -15.4911 -15.4906 -15.4906 -15.4726 -15.4726 -15.4720 -15.4720 -12.9655 -12.9655 -12.9582 -12.9582 -12.9167 -12.9167 -12.9159 -12.9159 -12.9077 -12.9077 -12.9010 -12.9010 -9.5070 -9.5070 -9.5062 -9.5062 -5.6470 -5.6470 -5.6442 -5.6442 0.0657 0.0657 0.0733 0.0733 1.0644 1.0644 1.0920 1.0920 1.6442 1.6442 1.7088 1.7088 3.7799 3.7799 3.8784 3.8784 5.1734 5.1734 5.2460 5.2460 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1152 ( 7406 PWs) bands (ev): -15.4911 -15.4911 -15.4906 -15.4906 -15.4726 -15.4726 -15.4720 -15.4720 -12.9655 -12.9655 -12.9582 -12.9582 -12.9167 -12.9167 -12.9159 -12.9159 -12.9077 -12.9077 -12.9010 -12.9010 -9.5070 -9.5070 -9.5062 -9.5062 -5.6470 -5.6470 -5.6442 -5.6442 0.0665 0.0665 0.0741 0.0741 1.0644 1.0644 1.0920 1.0920 1.6434 1.6434 1.7079 1.7079 3.7780 3.7780 3.8768 3.8768 5.1583 5.1584 5.2322 5.2322 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0009-0.0000 ( 7409 PWs) bands (ev): -15.4971 -15.4965 -15.4901 -15.4882 -15.4795 -15.4765 -15.4753 -15.4750 -12.9971 -12.9940 -12.9435 -12.9418 -12.9293 -12.9287 -12.9262 -12.9254 -12.9095 -12.9092 -12.8936 -12.8926 -10.5195 -10.5177 -9.2197 -9.2160 -5.2206 -5.2197 -3.8589 -3.8581 -1.1185 -1.1069 -0.2566 -0.2393 0.0020 0.0382 0.7830 0.8010 1.2170 1.2804 1.8917 1.8958 3.4493 3.4647 5.0603 5.0668 5.6069 5.6990 6.2475 6.3778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0009 0.1152 ( 7410 PWs) bands (ev): -15.4971 -15.4965 -15.4901 -15.4882 -15.4795 -15.4765 -15.4753 -15.4750 -12.9971 -12.9940 -12.9435 -12.9418 -12.9293 -12.9287 -12.9262 -12.9254 -12.9095 -12.9092 -12.8936 -12.8926 -10.5195 -10.5177 -9.2197 -9.2160 -5.2207 -5.2198 -3.8587 -3.8579 -1.1173 -1.1057 -0.2566 -0.2394 0.0019 0.0379 0.7828 0.8009 1.2169 1.2805 1.8905 1.8946 3.3855 3.4004 5.2113 5.2413 5.7330 5.8202 6.3118 6.4428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1676-0.0000 ( 7422 PWs) bands (ev): -15.4961 -15.4961 -15.4881 -15.4881 -15.4777 -15.4777 -15.4743 -15.4743 -12.9901 -12.9901 -12.9401 -12.9401 -12.9279 -12.9279 -12.9228 -12.9228 -12.9139 -12.9139 -12.8987 -12.8987 -10.3503 -10.3503 -9.1630 -9.1630 -5.3669 -5.3669 -4.1259 -4.1259 -1.0508 -1.0508 -0.7680 -0.7680 0.2604 0.2604 0.8366 0.8366 1.6897 1.6897 1.8225 1.8225 3.6825 3.6825 5.0383 5.0383 5.2835 5.2835 5.8261 5.8261 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1676 0.1152 ( 7413 PWs) bands (ev): -15.4961 -15.4961 -15.4881 -15.4881 -15.4777 -15.4777 -15.4743 -15.4743 -12.9901 -12.9901 -12.9401 -12.9401 -12.9279 -12.9278 -12.9228 -12.9228 -12.9139 -12.9139 -12.8986 -12.8986 -10.3503 -10.3503 -9.1630 -9.1630 -5.3670 -5.3670 -4.1258 -4.1258 -1.0501 -1.0501 -0.7674 -0.7674 0.2603 0.2604 0.8359 0.8359 1.6880 1.6885 1.8224 1.8228 3.6288 3.6294 4.9959 5.0056 5.4283 5.4387 6.0281 6.0786 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3343-0.0000 ( 7408 PWs) bands (ev): -15.4947 -15.4942 -15.4880 -15.4862 -15.4781 -15.4762 -15.4732 -15.4727 -12.9857 -12.9786 -12.9500 -12.9491 -12.9333 -12.9308 -12.9179 -12.9177 -12.9092 -12.9062 -12.9019 -12.9008 -9.9056 -9.9035 -9.1261 -9.1245 -5.6166 -5.6166 -4.8144 -4.8107 -0.9716 -0.9557 -0.4859 -0.4738 0.2376 0.3008 0.9758 0.9954 1.2669 1.3030 1.6654 1.6761 3.8479 3.8591 4.6088 4.6673 5.3094 5.3150 5.6473 5.6908 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3343 0.1152 ( 7401 PWs) bands (ev): -15.4947 -15.4942 -15.4880 -15.4862 -15.4781 -15.4762 -15.4732 -15.4727 -12.9857 -12.9786 -12.9500 -12.9491 -12.9333 -12.9308 -12.9179 -12.9177 -12.9092 -12.9062 -12.9019 -12.9008 -9.9056 -9.9035 -9.1261 -9.1245 -5.6167 -5.6166 -4.8144 -4.8106 -0.9715 -0.9556 -0.4849 -0.4728 0.2376 0.3007 0.9760 0.9956 1.2670 1.3031 1.6642 1.6749 3.8231 3.8336 4.6050 4.6622 5.2911 5.3064 5.6862 5.7481 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4991 0.0000 ( 7387 PWs) bands (ev): -15.4944 -15.4923 -15.4881 -15.4878 -15.4774 -15.4753 -15.4724 -15.4723 -12.9834 -12.9811 -12.9610 -12.9506 -12.9361 -12.9302 -12.9197 -12.9182 -12.9031 -12.9006 -12.8990 -12.8960 -9.3991 -9.3988 -9.3762 -9.3750 -5.4807 -5.4778 -5.4512 -5.4476 -0.3841 -0.3650 -0.2919 -0.2734 0.2693 0.2755 0.3950 0.3965 1.2477 1.2496 1.3037 1.3106 3.8165 3.8915 4.4741 4.4863 5.4618 5.5302 5.6131 5.6649 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4991 0.1152 ( 7385 PWs) bands (ev): -15.4944 -15.4923 -15.4881 -15.4878 -15.4774 -15.4753 -15.4724 -15.4723 -12.9834 -12.9811 -12.9610 -12.9506 -12.9361 -12.9302 -12.9197 -12.9182 -12.9031 -12.9006 -12.8990 -12.8960 -9.3991 -9.3988 -9.3762 -9.3750 -5.4807 -5.4778 -5.4512 -5.4476 -0.3840 -0.3649 -0.2918 -0.2732 0.2698 0.2761 0.3955 0.3971 1.2477 1.2496 1.3037 1.3107 3.8080 3.8824 4.4600 4.4726 5.4572 5.5271 5.6244 5.6768 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3324 0.0000 ( 7411 PWs) bands (ev): -15.4958 -15.4910 -15.4884 -15.4877 -15.4795 -15.4754 -15.4736 -15.4732 -12.9846 -12.9825 -12.9572 -12.9434 -12.9335 -12.9293 -12.9206 -12.9180 -12.9068 -12.9064 -12.9041 -12.8994 -9.9202 -9.9178 -9.1097 -9.1048 -5.6184 -5.6173 -4.7650 -4.7617 -1.0261 -0.9587 -0.5166 -0.5119 0.1755 0.3038 1.0032 1.0359 1.2481 1.2841 1.6671 1.6729 3.7681 3.8375 4.5746 4.6258 5.2573 5.2982 5.6605 5.6810 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3324 0.1152 ( 7404 PWs) bands (ev): -15.4958 -15.4910 -15.4884 -15.4877 -15.4795 -15.4754 -15.4736 -15.4732 -12.9846 -12.9825 -12.9572 -12.9434 -12.9335 -12.9293 -12.9206 -12.9180 -12.9068 -12.9064 -12.9041 -12.8994 -9.9201 -9.9178 -9.1097 -9.1048 -5.6185 -5.6173 -4.7649 -4.7616 -1.0260 -0.9587 -0.5157 -0.5110 0.1755 0.3039 1.0034 1.0361 1.2482 1.2842 1.6659 1.6717 3.7446 3.8123 4.5708 4.6216 5.2437 5.2826 5.7131 5.7319 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1657-0.0000 ( 7408 PWs) bands (ev): -15.4972 -15.4941 -15.4889 -15.4866 -15.4814 -15.4754 -15.4751 -15.4749 -12.9918 -12.9912 -12.9404 -12.9384 -12.9318 -12.9272 -12.9237 -12.9232 -12.9152 -12.9112 -12.8998 -12.8980 -10.3579 -10.3555 -9.1574 -9.1511 -5.3525 -5.3512 -4.0811 -4.0811 -1.1132 -1.0632 -0.8080 -0.7987 0.1591 0.2325 0.8758 0.8806 1.7158 1.7256 1.8140 1.8147 3.6412 3.6634 4.9867 4.9974 5.2334 5.2486 5.7031 5.7751 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1657 0.1152 ( 7413 PWs) bands (ev): -15.4972 -15.4941 -15.4889 -15.4866 -15.4814 -15.4754 -15.4751 -15.4749 -12.9918 -12.9912 -12.9404 -12.9384 -12.9318 -12.9272 -12.9237 -12.9232 -12.9152 -12.9112 -12.8998 -12.8980 -10.3579 -10.3555 -9.1574 -9.1511 -5.3526 -5.3513 -4.0810 -4.0809 -1.1126 -1.0626 -0.8074 -0.7981 0.1591 0.2325 0.8751 0.8800 1.7146 1.7241 1.8139 1.8149 3.5898 3.6105 4.9478 4.9552 5.3438 5.3875 5.9720 6.0100 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0019-0.0000 ( 7423 PWs) bands (ev): -15.4936 -15.4935 -15.4902 -15.4883 -15.4761 -15.4741 -15.4727 -15.4723 -12.9812 -12.9735 -12.9498 -12.9474 -12.9233 -12.9186 -12.9175 -12.9140 -12.9121 -12.9071 -12.9048 -12.9011 -10.0694 -10.0664 -9.1931 -9.1893 -5.7439 -5.7424 -4.8467 -4.8427 -0.7009 -0.6914 0.3208 0.3894 0.5104 0.6069 1.0953 1.1391 1.2841 1.3151 2.0020 2.0412 3.5735 3.6103 4.6022 4.6335 4.9810 5.0354 5.6386 5.6864 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0019 0.1152 ( 7420 PWs) bands (ev): -15.4936 -15.4935 -15.4902 -15.4883 -15.4761 -15.4741 -15.4727 -15.4723 -12.9812 -12.9735 -12.9498 -12.9474 -12.9233 -12.9186 -12.9175 -12.9140 -12.9121 -12.9071 -12.9048 -12.9011 -10.0694 -10.0664 -9.1931 -9.1893 -5.7439 -5.7425 -4.8467 -4.8427 -0.6997 -0.6902 0.3207 0.3892 0.5103 0.6067 1.0948 1.1386 1.2836 1.3146 2.0025 2.0417 3.5643 3.5990 4.5373 4.5707 4.9878 5.0404 5.5997 5.6651 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1686-0.0000 ( 7408 PWs) bands (ev): -15.4947 -15.4942 -15.4880 -15.4862 -15.4781 -15.4762 -15.4732 -15.4727 -12.9857 -12.9786 -12.9500 -12.9491 -12.9333 -12.9308 -12.9179 -12.9177 -12.9092 -12.9062 -12.9019 -12.9008 -9.9056 -9.9035 -9.1261 -9.1245 -5.6166 -5.6166 -4.8144 -4.8107 -0.9716 -0.9557 -0.4859 -0.4738 0.2376 0.3008 0.9758 0.9954 1.2669 1.3030 1.6654 1.6761 3.8479 3.8591 4.6088 4.6673 5.3094 5.3150 5.6473 5.6908 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1686 0.1152 ( 7401 PWs) bands (ev): -15.4947 -15.4942 -15.4880 -15.4862 -15.4781 -15.4762 -15.4732 -15.4727 -12.9857 -12.9786 -12.9500 -12.9491 -12.9333 -12.9308 -12.9179 -12.9177 -12.9092 -12.9062 -12.9019 -12.9008 -9.9056 -9.9035 -9.1261 -9.1245 -5.6167 -5.6166 -4.8144 -4.8106 -0.9715 -0.9556 -0.4849 -0.4728 0.2376 0.3007 0.9760 0.9956 1.2670 1.3031 1.6642 1.6749 3.8231 3.8336 4.6050 4.6622 5.2911 5.3064 5.6862 5.7481 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3352-0.0000 ( 7386 PWs) bands (ev): -15.4957 -15.4957 -15.4843 -15.4843 -15.4823 -15.4823 -15.4731 -15.4731 -12.9972 -12.9972 -12.9755 -12.9755 -12.9348 -12.9348 -12.9213 -12.9213 -12.8985 -12.8985 -12.8919 -12.8919 -9.5080 -9.5080 -9.0273 -9.0273 -5.3085 -5.3085 -4.8139 -4.8139 -1.7850 -1.7850 -0.6343 -0.6343 -0.2651 -0.2651 0.0214 0.0214 0.7469 0.7469 1.0768 1.0768 4.0389 4.0389 5.4462 5.4462 5.8165 5.8165 6.7187 6.7192 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3352 0.1152 ( 7365 PWs) bands (ev): -15.4957 -15.4957 -15.4843 -15.4843 -15.4823 -15.4823 -15.4731 -15.4731 -12.9972 -12.9972 -12.9755 -12.9755 -12.9348 -12.9348 -12.9213 -12.9213 -12.8985 -12.8985 -12.8919 -12.8919 -9.5080 -9.5080 -9.0273 -9.0273 -5.3086 -5.3086 -4.8139 -4.8139 -1.7850 -1.7850 -0.6344 -0.6344 -0.2650 -0.2650 0.0221 0.0221 0.7471 0.7472 1.0768 1.0769 4.0173 4.0174 5.4534 5.4580 5.8356 5.8446 6.7064 6.7099 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4981 0.0000 ( 7382 PWs) bands (ev): -15.4974 -15.4948 -15.4876 -15.4854 -15.4822 -15.4822 -15.4736 -15.4730 -13.0092 -13.0081 -12.9891 -12.9888 -12.9361 -12.9325 -12.9231 -12.9198 -12.8934 -12.8925 -12.8874 -12.8856 -9.1541 -9.1541 -9.1129 -9.1126 -5.0363 -5.0304 -4.9648 -4.9629 -1.6148 -1.6072 -1.5581 -1.5111 -0.2952 -0.2847 -0.1789 -0.1660 0.5084 0.5318 0.5769 0.5910 4.6116 4.6855 5.2180 5.2606 6.1365 6.2066 6.4733 6.5368 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4981 0.1152 ( 7368 PWs) bands (ev): -15.4974 -15.4948 -15.4876 -15.4854 -15.4822 -15.4822 -15.4736 -15.4730 -13.0092 -13.0081 -12.9891 -12.9888 -12.9361 -12.9325 -12.9231 -12.9198 -12.8934 -12.8925 -12.8874 -12.8856 -9.1541 -9.1541 -9.1129 -9.1126 -5.0363 -5.0304 -4.9648 -4.9629 -1.6148 -1.6072 -1.5581 -1.5111 -0.2951 -0.2847 -0.1789 -0.1660 0.5089 0.5323 0.5773 0.5914 4.6026 4.6756 5.1996 5.2402 6.1432 6.2218 6.4910 6.5544 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3314 0.0000 ( 7394 PWs) bands (ev): -15.4977 -15.4911 -15.4886 -15.4847 -15.4822 -15.4803 -15.4744 -15.4732 -13.0006 -12.9972 -12.9787 -12.9737 -12.9368 -12.9299 -12.9263 -12.9192 -12.9005 -12.8965 -12.8942 -12.8895 -9.5387 -9.5368 -8.9951 -8.9912 -5.3339 -5.3305 -4.7306 -4.7283 -1.8401 -1.7608 -0.8306 -0.6058 -0.4151 -0.2678 0.0402 0.0940 0.8302 0.8740 1.0067 1.0076 3.9572 4.0367 5.4178 5.5307 5.7354 5.7860 6.7434 6.7816 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3314 0.1152 ( 7358 PWs) bands (ev): -15.4977 -15.4911 -15.4886 -15.4847 -15.4821 -15.4803 -15.4744 -15.4732 -13.0006 -12.9972 -12.9787 -12.9737 -12.9368 -12.9299 -12.9263 -12.9192 -12.9005 -12.8965 -12.8942 -12.8895 -9.5387 -9.5368 -8.9951 -8.9912 -5.3339 -5.3305 -4.7306 -4.7283 -1.8401 -1.7608 -0.8306 -0.6057 -0.4150 -0.2675 0.0409 0.0945 0.8304 0.8742 1.0068 1.0077 3.9367 4.0143 5.4233 5.5428 5.7684 5.8096 6.7301 6.7621 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1648-0.0000 ( 7411 PWs) bands (ev): -15.4958 -15.4910 -15.4884 -15.4877 -15.4795 -15.4754 -15.4736 -15.4732 -12.9846 -12.9825 -12.9572 -12.9434 -12.9335 -12.9293 -12.9206 -12.9180 -12.9068 -12.9064 -12.9041 -12.8994 -9.9202 -9.9178 -9.1097 -9.1048 -5.6184 -5.6173 -4.7650 -4.7617 -1.0261 -0.9587 -0.5166 -0.5119 0.1755 0.3038 1.0032 1.0359 1.2481 1.2841 1.6671 1.6729 3.7681 3.8375 4.5746 4.6258 5.2573 5.2982 5.6605 5.6810 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1648 0.1152 ( 7404 PWs) bands (ev): -15.4958 -15.4910 -15.4884 -15.4877 -15.4795 -15.4754 -15.4736 -15.4732 -12.9846 -12.9825 -12.9572 -12.9434 -12.9335 -12.9293 -12.9206 -12.9180 -12.9068 -12.9064 -12.9041 -12.8994 -9.9201 -9.9178 -9.1097 -9.1048 -5.6185 -5.6173 -4.7649 -4.7616 -1.0260 -0.9587 -0.5157 -0.5110 0.1755 0.3039 1.0034 1.0361 1.2482 1.2842 1.6659 1.6717 3.7446 3.8123 4.5708 4.6216 5.2437 5.2826 5.7131 5.7319 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0028 0.0000 ( 7386 PWs) bands (ev): -15.4911 -15.4911 -15.4906 -15.4906 -15.4726 -15.4726 -15.4720 -15.4720 -12.9655 -12.9655 -12.9582 -12.9582 -12.9167 -12.9167 -12.9159 -12.9159 -12.9077 -12.9077 -12.9010 -12.9010 -9.5070 -9.5070 -9.5062 -9.5062 -5.6470 -5.6470 -5.6442 -5.6442 0.0657 0.0657 0.0733 0.0733 1.0644 1.0644 1.0920 1.0920 1.6442 1.6442 1.7088 1.7088 3.7799 3.7799 3.8784 3.8784 5.1734 5.1734 5.2460 5.2460 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0028 0.1152 ( 7406 PWs) bands (ev): -15.4911 -15.4911 -15.4906 -15.4906 -15.4726 -15.4726 -15.4720 -15.4720 -12.9655 -12.9655 -12.9582 -12.9582 -12.9167 -12.9167 -12.9159 -12.9159 -12.9077 -12.9077 -12.9010 -12.9010 -9.5070 -9.5070 -9.5062 -9.5062 -5.6470 -5.6470 -5.6442 -5.6442 0.0665 0.0665 0.0741 0.0741 1.0644 1.0644 1.0920 1.0920 1.6434 1.6434 1.7079 1.7079 3.7780 3.7780 3.8768 3.8768 5.1583 5.1584 5.2322 5.2322 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1638 0.0000 ( 7387 PWs) bands (ev): -15.4944 -15.4923 -15.4881 -15.4878 -15.4774 -15.4753 -15.4724 -15.4723 -12.9834 -12.9811 -12.9610 -12.9506 -12.9361 -12.9302 -12.9197 -12.9182 -12.9031 -12.9006 -12.8990 -12.8960 -9.3991 -9.3988 -9.3762 -9.3750 -5.4807 -5.4778 -5.4512 -5.4476 -0.3841 -0.3650 -0.2919 -0.2734 0.2693 0.2755 0.3950 0.3965 1.2477 1.2496 1.3037 1.3106 3.8165 3.8915 4.4741 4.4863 5.4618 5.5302 5.6131 5.6649 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1638 0.1152 ( 7385 PWs) bands (ev): -15.4944 -15.4923 -15.4881 -15.4878 -15.4774 -15.4753 -15.4724 -15.4723 -12.9834 -12.9811 -12.9610 -12.9506 -12.9361 -12.9302 -12.9197 -12.9182 -12.9031 -12.9006 -12.8990 -12.8960 -9.3991 -9.3988 -9.3762 -9.3750 -5.4807 -5.4778 -5.4512 -5.4476 -0.3840 -0.3649 -0.2918 -0.2732 0.2698 0.2761 0.3955 0.3971 1.2477 1.2496 1.3037 1.3107 3.8080 3.8824 4.4600 4.4726 5.4572 5.5271 5.6244 5.6768 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3305 0.0000 ( 7382 PWs) bands (ev): -15.4974 -15.4948 -15.4876 -15.4854 -15.4822 -15.4822 -15.4736 -15.4730 -13.0092 -13.0081 -12.9891 -12.9888 -12.9361 -12.9325 -12.9231 -12.9198 -12.8934 -12.8925 -12.8874 -12.8856 -9.1541 -9.1541 -9.1129 -9.1126 -5.0363 -5.0304 -4.9648 -4.9629 -1.6148 -1.6072 -1.5581 -1.5111 -0.2952 -0.2847 -0.1789 -0.1660 0.5084 0.5318 0.5769 0.5910 4.6116 4.6855 5.2180 5.2606 6.1365 6.2066 6.4733 6.5368 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3305 0.1152 ( 7368 PWs) bands (ev): -15.4974 -15.4948 -15.4876 -15.4854 -15.4822 -15.4822 -15.4736 -15.4730 -13.0092 -13.0081 -12.9891 -12.9888 -12.9361 -12.9325 -12.9231 -12.9198 -12.8934 -12.8925 -12.8874 -12.8856 -9.1541 -9.1541 -9.1129 -9.1126 -5.0363 -5.0304 -4.9648 -4.9629 -1.6148 -1.6072 -1.5581 -1.5111 -0.2951 -0.2847 -0.1789 -0.1660 0.5089 0.5323 0.5773 0.5914 4.6026 4.6756 5.1996 5.2402 6.1432 6.2218 6.4910 6.5544 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5028 0.0000 ( 7352 PWs) bands (ev): -15.4972 -15.4972 -15.4896 -15.4896 -15.4824 -15.4824 -15.4732 -15.4732 -13.0160 -13.0160 -13.0137 -13.0137 -12.9326 -12.9326 -12.9207 -12.9207 -12.8878 -12.8878 -12.8810 -12.8810 -9.0213 -9.0213 -8.9724 -8.9724 -4.7171 -4.7171 -4.6128 -4.6128 -2.1741 -2.1741 -2.1142 -2.1142 -0.8820 -0.8820 -0.8401 -0.8401 0.6029 0.6029 0.6501 0.6501 5.2321 5.2321 5.4185 5.4185 6.5052 6.5053 6.6906 6.6906 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5028 0.1152 ( 7314 PWs) bands (ev): -15.4972 -15.4972 -15.4896 -15.4896 -15.4824 -15.4824 -15.4732 -15.4732 -13.0160 -13.0160 -13.0137 -13.0137 -12.9326 -12.9326 -12.9207 -12.9207 -12.8878 -12.8878 -12.8810 -12.8810 -9.0213 -9.0213 -8.9724 -8.9724 -4.7171 -4.7171 -4.6128 -4.6128 -2.1741 -2.1741 -2.1141 -2.1141 -0.8820 -0.8820 -0.8402 -0.8402 0.6033 0.6033 0.6504 0.6504 5.2270 5.2274 5.4110 5.4111 6.5175 6.5200 6.6841 6.6929 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.6567 ev ! total energy = -312.00011985 Ry Harris-Foulkes estimate = -312.00012001 Ry estimated scf accuracy < 6.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -438.37480613 Ry hartree contribution = 235.26095977 Ry xc contribution = -74.67856996 Ry ewald contribution = -34.20770353 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file PbS.save init_run : 9.49s CPU 19.47s WALL ( 1 calls) electrons : 116.55s CPU 119.29s WALL ( 1 calls) Called by init_run: wfcinit : 3.54s CPU 4.61s WALL ( 1 calls) potinit : 0.44s CPU 1.77s WALL ( 1 calls) Called by electrons: c_bands : 97.65s CPU 98.34s WALL ( 10 calls) sum_band : 15.59s CPU 15.91s WALL ( 10 calls) v_of_rho : 0.23s CPU 1.21s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.22s CPU 0.83s WALL ( 11 calls) newd : 3.33s CPU 3.37s WALL ( 11 calls) mix_rho : 0.29s CPU 1.19s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.40s WALL ( 840 calls) cegterg : 91.65s CPU 92.13s WALL ( 400 calls) Called by sum_band: sum_band:bec : 1.37s CPU 1.51s WALL ( 400 calls) addusdens : 0.90s CPU 0.90s WALL ( 10 calls) Called by *egterg: h_psi : 59.44s CPU 60.94s WALL ( 1537 calls) s_psi : 5.91s CPU 5.95s WALL ( 1537 calls) g_psi : 0.14s CPU 0.12s WALL ( 1097 calls) cdiaghg : 14.07s CPU 13.92s WALL ( 1497 calls) cegterg:over : 6.28s CPU 5.97s WALL ( 1097 calls) cegterg:upda : 1.28s CPU 1.67s WALL ( 1097 calls) cegterg:last : 0.73s CPU 0.87s WALL ( 400 calls) Called by h_psi: h_psi:vloc : 48.10s CPU 48.66s WALL ( 1537 calls) h_psi:vnl : 11.22s CPU 12.08s WALL ( 1537 calls) add_vuspsi : 4.13s CPU 4.65s WALL ( 1537 calls) General routines calbec : 9.79s CPU 9.96s WALL ( 1937 calls) fft : 0.84s CPU 1.58s WALL ( 325 calls) ffts : 0.05s CPU 0.06s WALL ( 84 calls) fftw : 55.18s CPU 55.54s WALL ( 229772 calls) interpolate : 0.12s CPU 0.17s WALL ( 84 calls) Parallel routines fft_scatter : 34.80s CPU 34.96s WALL ( 230181 calls) PWSCF : 2m16.93s CPU 3m 0.21s WALL This run was terminated on: 16: 2:54 18Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=