Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:46:27 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 31 27 7 1537 1273 183 Max 32 28 8 1542 1295 192 Sum 2251 2001 553 110785 92637 13533 bravais-lattice index = 14 lattice parameter (alat) = 10.1667 a.u. unit-cell volume = 2126.0268 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 212.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.166726 celldm(2)= 1.288104 celldm(3)= 1.570632 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 1.288104 0.000000 ) a(3) = ( 0.000000 0.000000 1.570632 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.776335 -0.000000 ) b(3) = ( 0.000000 0.000000 0.636686 ) PseudoPot. # 1 for S read from file: /users/gautes/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: /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 S 6.00 32.06500 S( 1.00) Pb 14.00 207.20000 Pb( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 21 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.2122288), wk = 0.0333333 k( 3) = ( 0.0000000 0.1940837 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.1940837 0.2122288), wk = 0.0333333 k( 5) = ( 0.0000000 -0.3881674 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.3881674 0.2122288), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.2122288), wk = 0.0666667 k( 9) = ( 0.2000000 0.1940837 -0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.1940837 0.2122288), wk = 0.0666667 k( 11) = ( 0.2000000 -0.3881674 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.3881674 0.2122288), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.2122288), wk = 0.0666667 k( 15) = ( 0.4000000 0.1940837 -0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.1940837 0.2122288), wk = 0.0666667 k( 17) = ( 0.4000000 -0.3881674 -0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.3881674 0.2122288), wk = 0.0666667 k( 19) = ( 0.0000000 0.1940837 -0.2122288), wk = 0.0333333 k( 20) = ( -0.2000000 0.1940837 -0.2122288), wk = 0.0666667 k( 21) = ( -0.4000000 0.1940837 -0.2122288), wk = 0.0666667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0333333 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0666667 k( 9) = ( 0.2000000 0.2500000 -0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.2500000 0.3333333), wk = 0.0666667 k( 11) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0666667 k( 15) = ( 0.4000000 0.2500000 0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.2500000 0.3333333), wk = 0.0666667 k( 17) = ( 0.4000000 -0.5000000 0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0666667 k( 19) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0333333 k( 20) = ( -0.2000000 0.2500000 -0.3333333), wk = 0.0666667 k( 21) = ( -0.4000000 0.2500000 -0.3333333), wk = 0.0666667 Dense grid: 110785 G-vectors FFT dimensions: ( 48, 64, 75) Smooth grid: 92637 G-vectors FFT dimensions: ( 45, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.49 Mb ( 336, 96) NL pseudopotentials 0.70 Mb ( 168, 272) Each V/rho on FFT grid 0.09 Mb ( 6144) Each G-vector array 0.01 Mb ( 1539) G-vector shells 0.01 Mb ( 785) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.97 Mb ( 336, 384) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.80 Mb ( 272, 2, 96) Arrays for rho mixing 0.75 Mb ( 6144, 8) Initial potential from superposition of free atoms starting charge 79.99575, renormalised to 80.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 5.2 secs per-process dynamical memory: 42.7 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 12.5 secs total energy = -622.52682139 Ry Harris-Foulkes estimate = -624.14974992 Ry estimated scf accuracy < 2.07405252 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-03, avg # of iterations = 4.3 total cpu time spent up to now is 23.9 secs total energy = -621.49676839 Ry Harris-Foulkes estimate = -625.54122019 Ry estimated scf accuracy < 12.79369006 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-03, avg # of iterations = 3.0 total cpu time spent up to now is 33.6 secs total energy = -623.66625777 Ry Harris-Foulkes estimate = -623.68171863 Ry estimated scf accuracy < 0.21775471 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-04, avg # of iterations = 1.5 total cpu time spent up to now is 40.5 secs total energy = -623.60092168 Ry Harris-Foulkes estimate = -623.67010251 Ry estimated scf accuracy < 0.16188878 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-04, avg # of iterations = 2.4 total cpu time spent up to now is 49.2 secs total energy = -623.63870659 Ry Harris-Foulkes estimate = -623.64286856 Ry estimated scf accuracy < 0.02243439 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-05, avg # of iterations = 2.0 total cpu time spent up to now is 56.7 secs total energy = -623.63870862 Ry Harris-Foulkes estimate = -623.63993028 Ry estimated scf accuracy < 0.00695972 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.70E-06, avg # of iterations = 1.5 total cpu time spent up to now is 63.9 secs total energy = -623.63880660 Ry Harris-Foulkes estimate = -623.63903054 Ry estimated scf accuracy < 0.00215166 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-06, avg # of iterations = 3.2 total cpu time spent up to now is 73.0 secs total energy = -623.63847468 Ry Harris-Foulkes estimate = -623.63889486 Ry estimated scf accuracy < 0.00109263 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-06, avg # of iterations = 3.7 total cpu time spent up to now is 82.4 secs total energy = -623.63873173 Ry Harris-Foulkes estimate = -623.63876340 Ry estimated scf accuracy < 0.00013697 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-07, avg # of iterations = 1.3 total cpu time spent up to now is 89.1 secs total energy = -623.63873799 Ry Harris-Foulkes estimate = -623.63874262 Ry estimated scf accuracy < 0.00001558 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-08, avg # of iterations = 3.0 total cpu time spent up to now is 98.3 secs total energy = -623.63874215 Ry Harris-Foulkes estimate = -623.63874227 Ry estimated scf accuracy < 0.00000161 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-09, avg # of iterations = 1.6 total cpu time spent up to now is 105.5 secs total energy = -623.63874190 Ry Harris-Foulkes estimate = -623.63874224 Ry estimated scf accuracy < 0.00000106 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-09, avg # of iterations = 2.0 total cpu time spent up to now is 113.2 secs total energy = -623.63874205 Ry Harris-Foulkes estimate = -623.63874205 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-11, avg # of iterations = 4.0 total cpu time spent up to now is 125.3 secs total energy = -623.63874205 Ry Harris-Foulkes estimate = -623.63874206 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-11, avg # of iterations = 2.0 total cpu time spent up to now is 133.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11605 PWs) bands (ev): -14.7701 -14.7701 -14.7677 -14.7677 -14.7658 -14.7658 -14.7646 -14.7646 -14.7484 -14.7484 -14.7475 -14.7475 -14.7455 -14.7455 -14.7448 -14.7448 -12.1964 -12.1964 -12.1946 -12.1946 -12.1866 -12.1866 -12.1865 -12.1865 -12.1763 -12.1763 -12.1762 -12.1762 -12.1699 -12.1699 -12.1658 -12.1658 -12.1634 -12.1634 -12.1612 -12.1612 -12.1596 -12.1596 -12.1586 -12.1586 -7.4681 -7.4681 -7.0833 -7.0833 -6.9478 -6.9478 -6.8651 -6.8651 -3.9796 -3.9796 -3.6959 -3.6959 -3.6449 -3.6449 -3.6307 -3.6307 1.1574 1.1574 1.5273 1.5273 2.0913 2.0913 2.1719 2.1719 2.4502 2.4502 2.5176 2.5176 2.6982 2.6982 2.7916 2.7916 2.8591 2.8591 3.0625 3.0625 3.1259 3.1259 3.1847 3.1847 3.7945 3.7945 4.1081 4.1081 5.2554 5.2554 5.5258 5.5258 5.6450 5.6450 5.6646 5.6646 5.8674 5.8674 6.7842 6.7842 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 0.0000 0.0000 0.0000 0.0000 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 0.2122 ( 11557 PWs) bands (ev): -14.7690 -14.7690 -14.7670 -14.7670 -14.7668 -14.7668 -14.7653 -14.7653 -14.7482 -14.7482 -14.7478 -14.7478 -14.7452 -14.7452 -14.7449 -14.7449 -12.1941 -12.1941 -12.1928 -12.1928 -12.1893 -12.1893 -12.1885 -12.1885 -12.1765 -12.1765 -12.1763 -12.1763 -12.1685 -12.1685 -12.1663 -12.1663 -12.1630 -12.1630 -12.1615 -12.1615 -12.1595 -12.1595 -12.1589 -12.1589 -7.3872 -7.3872 -7.2004 -7.2004 -6.9201 -6.9201 -6.8740 -6.8740 -3.8968 -3.8968 -3.7559 -3.7559 -3.6377 -3.6377 -3.6304 -3.6304 1.2886 1.2886 1.6226 1.6226 1.7154 1.7154 2.1279 2.1279 2.4735 2.4735 2.5249 2.5249 2.6056 2.6056 2.8299 2.8299 2.8824 2.8824 2.9650 2.9650 3.0078 3.0078 3.0988 3.0988 4.2852 4.2852 4.6000 4.6000 5.2219 5.2219 5.4008 5.4008 5.7130 5.7130 5.9139 5.9139 6.0351 6.0351 6.4777 6.4777 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 0.0000 0.0000 0.0000 0.0000 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 0.1941-0.0000 ( 11577 PWs) bands (ev): -14.7697 -14.7697 -14.7680 -14.7680 -14.7656 -14.7656 -14.7647 -14.7647 -14.7480 -14.7480 -14.7471 -14.7471 -14.7459 -14.7459 -14.7452 -14.7452 -12.1961 -12.1961 -12.1948 -12.1948 -12.1866 -12.1866 -12.1864 -12.1864 -12.1760 -12.1760 -12.1737 -12.1737 -12.1707 -12.1707 -12.1661 -12.1661 -12.1639 -12.1639 -12.1619 -12.1619 -12.1599 -12.1599 -12.1586 -12.1586 -7.3999 -7.3999 -7.0915 -7.0915 -6.9805 -6.9805 -6.8860 -6.8860 -3.9472 -3.9472 -3.7466 -3.7466 -3.7357 -3.7357 -3.6628 -3.6628 1.4441 1.4441 1.6976 1.6976 2.1482 2.1482 2.2623 2.2623 2.4797 2.4797 2.6460 2.6460 2.7817 2.7817 2.8103 2.8103 2.8809 2.8809 2.9882 2.9882 3.0251 3.0251 3.2487 3.2487 3.5807 3.5807 4.3264 4.3264 5.2056 5.2056 5.3465 5.3465 5.4174 5.4174 5.4415 5.4415 6.0161 6.0161 6.6076 6.6076 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 0.7930 0.7930 0.0000 0.0000 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 0.1941 0.2122 ( 11553 PWs) bands (ev): -14.7687 -14.7687 -14.7672 -14.7672 -14.7666 -14.7666 -14.7655 -14.7655 -14.7478 -14.7478 -14.7474 -14.7474 -14.7456 -14.7456 -14.7453 -14.7453 -12.1939 -12.1939 -12.1930 -12.1930 -12.1891 -12.1891 -12.1886 -12.1886 -12.1755 -12.1755 -12.1744 -12.1744 -12.1691 -12.1691 -12.1669 -12.1669 -12.1632 -12.1632 -12.1621 -12.1621 -12.1597 -12.1597 -12.1590 -12.1590 -7.3264 -7.3264 -7.1657 -7.1657 -6.9721 -6.9721 -6.9107 -6.9107 -3.8978 -3.8978 -3.8054 -3.8054 -3.7003 -3.7003 -3.6583 -3.6583 1.5997 1.5997 1.8317 1.8317 1.9694 1.9694 2.1950 2.1950 2.3441 2.3441 2.4687 2.4687 2.5974 2.5974 2.7977 2.7977 2.8729 2.8729 2.9919 2.9919 3.0837 3.0837 3.1974 3.1974 4.0449 4.0449 4.6842 4.6842 4.9694 4.9694 5.2198 5.2198 5.6467 5.6467 5.8575 5.8575 6.1387 6.1387 6.4046 6.4046 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.3882 0.0000 ( 11604 PWs) bands (ev): -14.7689 -14.7689 -14.7689 -14.7689 -14.7652 -14.7652 -14.7652 -14.7652 -14.7469 -14.7469 -14.7469 -14.7469 -14.7461 -14.7461 -14.7460 -14.7460 -12.1954 -12.1954 -12.1954 -12.1954 -12.1865 -12.1865 -12.1865 -12.1865 -12.1734 -12.1734 -12.1734 -12.1734 -12.1695 -12.1695 -12.1695 -12.1695 -12.1627 -12.1627 -12.1627 -12.1627 -12.1596 -12.1596 -12.1596 -12.1596 -7.2334 -7.2334 -7.2334 -7.2334 -6.9425 -6.9425 -6.9425 -6.9425 -3.8381 -3.8381 -3.8381 -3.8381 -3.7771 -3.7771 -3.7771 -3.7771 1.8676 1.8676 1.8676 1.8676 2.3157 2.3157 2.3157 2.3157 2.5299 2.5299 2.5299 2.5299 2.7986 2.7986 2.7986 2.7986 2.8603 2.8603 2.8603 2.8603 3.1408 3.1408 3.1408 3.1408 4.0889 4.0889 4.0889 4.0889 5.0009 5.0009 5.0009 5.0009 5.3775 5.3775 5.3775 5.3775 6.0573 6.0573 6.0573 6.0573 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.3882 0.2122 ( 11558 PWs) bands (ev): -14.7680 -14.7680 -14.7680 -14.7680 -14.7661 -14.7661 -14.7661 -14.7661 -14.7469 -14.7469 -14.7468 -14.7468 -14.7461 -14.7461 -14.7461 -14.7461 -12.1934 -12.1934 -12.1934 -12.1934 -12.1888 -12.1888 -12.1888 -12.1888 -12.1728 -12.1728 -12.1728 -12.1728 -12.1699 -12.1699 -12.1699 -12.1699 -12.1619 -12.1619 -12.1619 -12.1619 -12.1601 -12.1601 -12.1601 -12.1601 -7.1896 -7.1896 -7.1896 -7.1896 -6.9946 -6.9946 -6.9946 -6.9946 -3.8711 -3.8711 -3.8711 -3.8711 -3.7281 -3.7281 -3.7281 -3.7281 2.0074 2.0074 2.0074 2.0074 2.2640 2.2640 2.2640 2.2640 2.4974 2.4974 2.4974 2.4974 2.6135 2.6135 2.6135 2.6135 2.8677 2.8677 2.8677 2.8677 3.0893 3.0893 3.0893 3.0893 4.2822 4.2822 4.2822 4.2822 4.8970 4.8970 4.8970 4.8970 5.7986 5.7986 5.7986 5.7986 6.0916 6.0916 6.0916 6.0916 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000-0.0000 ( 11578 PWs) bands (ev): -14.7699 -14.7699 -14.7679 -14.7679 -14.7658 -14.7658 -14.7648 -14.7648 -14.7479 -14.7479 -14.7473 -14.7473 -14.7457 -14.7457 -14.7449 -14.7449 -12.1963 -12.1963 -12.1948 -12.1948 -12.1870 -12.1870 -12.1864 -12.1864 -12.1761 -12.1761 -12.1753 -12.1753 -12.1712 -12.1712 -12.1659 -12.1659 -12.1632 -12.1632 -12.1610 -12.1610 -12.1594 -12.1594 -12.1589 -12.1589 -7.3903 -7.3903 -7.0468 -7.0468 -6.9563 -6.9563 -6.8686 -6.8686 -3.9125 -3.9125 -3.8036 -3.8036 -3.8010 -3.8010 -3.6210 -3.6210 1.3168 1.3168 1.7342 1.7342 1.8873 1.8873 1.8981 1.8981 2.0404 2.0404 2.3156 2.3156 2.3787 2.3787 2.6263 2.6263 2.8284 2.8284 3.0268 3.0268 3.1534 3.1534 3.3125 3.3125 4.5532 4.5532 4.6805 4.6805 5.3674 5.3674 5.4945 5.4945 5.6565 5.6565 6.0353 6.0353 6.1278 6.1278 6.7019 6.7019 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000 0.2122 ( 11571 PWs) bands (ev): -14.7689 -14.7689 -14.7671 -14.7671 -14.7668 -14.7668 -14.7655 -14.7655 -14.7478 -14.7478 -14.7475 -14.7475 -14.7455 -14.7455 -14.7451 -14.7451 -12.1941 -12.1941 -12.1930 -12.1930 -12.1894 -12.1894 -12.1887 -12.1887 -12.1761 -12.1761 -12.1754 -12.1754 -12.1695 -12.1695 -12.1668 -12.1668 -12.1626 -12.1626 -12.1613 -12.1613 -12.1594 -12.1594 -12.1591 -12.1591 -7.3164 -7.3164 -7.1489 -7.1489 -6.9290 -6.9290 -6.8813 -6.8813 -3.8764 -3.8764 -3.8229 -3.8229 -3.7543 -3.7543 -3.6639 -3.6639 1.3357 1.3357 1.4979 1.4979 1.7117 1.7117 1.9105 1.9105 2.2903 2.2903 2.4534 2.4534 2.5631 2.5631 2.6698 2.6698 2.7403 2.7403 3.1166 3.1166 3.1866 3.1866 3.3030 3.3030 4.5800 4.5800 4.6524 4.6524 4.9975 4.9975 5.1027 5.1027 5.8221 5.8221 6.1317 6.1317 6.4012 6.4012 6.5245 6.5245 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 0.0000 0.0000 0.0000 0.0000 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 0.1941-0.0000 ( 11555 PWs) bands (ev): -14.7696 -14.7696 -14.7682 -14.7682 -14.7656 -14.7656 -14.7649 -14.7649 -14.7475 -14.7475 -14.7469 -14.7469 -14.7459 -14.7459 -14.7452 -14.7452 -12.1960 -12.1960 -12.1949 -12.1949 -12.1871 -12.1871 -12.1863 -12.1863 -12.1757 -12.1757 -12.1733 -12.1733 -12.1717 -12.1717 -12.1667 -12.1667 -12.1630 -12.1630 -12.1614 -12.1614 -12.1596 -12.1596 -12.1589 -12.1589 -7.3300 -7.3300 -7.0607 -7.0607 -6.9720 -6.9720 -6.8846 -6.8846 -3.8904 -3.8904 -3.8756 -3.8756 -3.8509 -3.8509 -3.6650 -3.6650 1.5149 1.5149 1.7484 1.7484 1.9328 1.9328 2.0632 2.0632 2.2311 2.2311 2.3136 2.3136 2.4218 2.4218 2.7278 2.7278 2.8611 2.8611 2.9838 2.9838 3.1883 3.1883 3.3368 3.3368 4.3678 4.3678 4.8145 4.8145 5.0935 5.0935 5.2059 5.2059 5.6250 5.6250 6.0303 6.0303 6.2922 6.2922 6.4981 6.4981 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 0.0000 0.0000 0.0000 0.0000 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 0.1941 0.2122 ( 11566 PWs) bands (ev): -14.7686 -14.7686 -14.7674 -14.7674 -14.7666 -14.7666 -14.7657 -14.7657 -14.7474 -14.7474 -14.7471 -14.7471 -14.7457 -14.7457 -14.7454 -14.7454 -12.1939 -12.1939 -12.1931 -12.1931 -12.1894 -12.1894 -12.1886 -12.1886 -12.1752 -12.1752 -12.1740 -12.1740 -12.1701 -12.1701 -12.1676 -12.1676 -12.1624 -12.1624 -12.1615 -12.1615 -12.1597 -12.1597 -12.1592 -12.1592 -7.2630 -7.2630 -7.1196 -7.1196 -6.9679 -6.9679 -6.9096 -6.9096 -3.8993 -3.8993 -3.8674 -3.8674 -3.7957 -3.7957 -3.7032 -3.7032 1.5512 1.5512 1.6562 1.6562 1.8780 1.8780 1.9572 1.9572 2.1962 2.1962 2.4886 2.4886 2.7181 2.7181 2.7892 2.7892 2.8681 2.8681 3.0353 3.0353 3.1178 3.1178 3.3027 3.3027 4.3539 4.3539 4.6907 4.6907 4.8029 4.8029 5.0554 5.0554 5.7259 5.7259 6.0604 6.0604 6.2118 6.2118 6.4502 6.4502 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.3882 0.0000 ( 11598 PWs) bands (ev): -14.7690 -14.7690 -14.7689 -14.7689 -14.7653 -14.7653 -14.7652 -14.7652 -14.7468 -14.7468 -14.7467 -14.7467 -14.7461 -14.7461 -14.7459 -14.7459 -12.1957 -12.1957 -12.1951 -12.1951 -12.1868 -12.1868 -12.1867 -12.1867 -12.1741 -12.1741 -12.1734 -12.1734 -12.1699 -12.1699 -12.1694 -12.1694 -12.1621 -12.1621 -12.1621 -12.1621 -12.1598 -12.1598 -12.1591 -12.1591 -7.1859 -7.1859 -7.1858 -7.1858 -6.9308 -6.9308 -6.9305 -6.9305 -3.9199 -3.9199 -3.9199 -3.9199 -3.7915 -3.7915 -3.7914 -3.7914 1.7908 1.7908 1.8145 1.8145 2.0174 2.0174 2.0593 2.0593 2.2277 2.2277 2.2955 2.2955 2.6885 2.6885 2.7048 2.7048 3.0387 3.0387 3.0826 3.0826 3.2766 3.2766 3.2907 3.2907 4.5081 4.5081 4.5266 4.5266 4.7759 4.7759 4.8329 4.8329 5.8189 5.8189 5.8503 5.8503 6.2904 6.2904 6.3704 6.3704 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.3882 0.2122 ( 11574 PWs) bands (ev): -14.7681 -14.7681 -14.7680 -14.7680 -14.7662 -14.7662 -14.7661 -14.7661 -14.7467 -14.7467 -14.7466 -14.7466 -14.7461 -14.7461 -14.7460 -14.7460 -12.1937 -12.1937 -12.1933 -12.1933 -12.1890 -12.1890 -12.1889 -12.1889 -12.1731 -12.1731 -12.1729 -12.1729 -12.1702 -12.1702 -12.1701 -12.1701 -12.1617 -12.1617 -12.1616 -12.1616 -12.1601 -12.1601 -12.1596 -12.1596 -7.1449 -7.1449 -7.1447 -7.1447 -6.9777 -6.9777 -6.9775 -6.9775 -3.9194 -3.9194 -3.9194 -3.9194 -3.7856 -3.7856 -3.7855 -3.7855 1.7433 1.7433 1.7596 1.7596 2.0049 2.0049 2.0485 2.0485 2.4880 2.4880 2.4902 2.4902 2.7578 2.7578 2.7802 2.7802 2.9906 2.9906 3.0006 3.0006 3.1580 3.1580 3.1663 3.1663 4.3864 4.3864 4.4155 4.4155 4.7833 4.7833 4.8092 4.8092 5.7794 5.7794 5.8018 5.8018 6.1711 6.1711 6.1991 6.1991 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000-0.0000 ( 11592 PWs) bands (ev): -14.7693 -14.7693 -14.7686 -14.7686 -14.7656 -14.7656 -14.7652 -14.7652 -14.7468 -14.7468 -14.7467 -14.7467 -14.7461 -14.7461 -14.7455 -14.7455 -12.1958 -12.1958 -12.1953 -12.1953 -12.1871 -12.1871 -12.1868 -12.1868 -12.1757 -12.1757 -12.1740 -12.1740 -12.1722 -12.1722 -12.1685 -12.1685 -12.1616 -12.1616 -12.1608 -12.1608 -12.1592 -12.1592 -12.1588 -12.1588 -7.2026 -7.2026 -7.0278 -7.0278 -6.9651 -6.9651 -6.8961 -6.8961 -4.0150 -4.0150 -3.9939 -3.9939 -3.7606 -3.7606 -3.6429 -3.6429 1.2354 1.2354 1.2835 1.2835 1.6857 1.6857 1.8362 1.8362 2.0384 2.0384 2.1321 2.1321 2.2265 2.2265 2.5448 2.5448 2.9733 2.9733 3.2103 3.2103 3.2875 3.2875 3.6152 3.6152 4.6773 4.6773 4.8219 4.8219 5.2125 5.2125 5.3971 5.3971 6.0707 6.0707 6.1754 6.1754 6.2750 6.2750 6.4118 6.4118 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 0.2321 0.2321 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000 0.2122 ( 11589 PWs) bands (ev): -14.7684 -14.7684 -14.7677 -14.7677 -14.7665 -14.7665 -14.7660 -14.7660 -14.7468 -14.7468 -14.7467 -14.7467 -14.7460 -14.7460 -14.7457 -14.7457 -12.1938 -12.1938 -12.1934 -12.1934 -12.1894 -12.1894 -12.1891 -12.1891 -12.1748 -12.1748 -12.1731 -12.1731 -12.1721 -12.1721 -12.1695 -12.1695 -12.1610 -12.1610 -12.1607 -12.1607 -12.1596 -12.1596 -12.1593 -12.1593 -7.1482 -7.1482 -7.0309 -7.0309 -6.9936 -6.9936 -6.9264 -6.9264 -3.9396 -3.9396 -3.9293 -3.9293 -3.8231 -3.8231 -3.7442 -3.7442 1.3941 1.3941 1.5050 1.5050 1.7486 1.7486 1.8775 1.8775 1.9823 1.9823 2.0945 2.0945 2.3270 2.3270 2.5352 2.5352 2.7681 2.7681 2.9325 2.9325 3.1244 3.1244 3.4413 3.4413 4.8299 4.8299 5.0047 5.0047 5.2871 5.2871 5.3178 5.3178 6.1350 6.1350 6.3035 6.3035 6.3764 6.3764 6.5659 6.5659 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 0.0000 0.0000 0.0000 0.0000 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 0.1941-0.0000 ( 11574 PWs) bands (ev): -14.7692 -14.7692 -14.7687 -14.7687 -14.7655 -14.7655 -14.7652 -14.7652 -14.7468 -14.7468 -14.7465 -14.7465 -14.7461 -14.7461 -14.7456 -14.7456 -12.1957 -12.1957 -12.1953 -12.1953 -12.1879 -12.1879 -12.1861 -12.1861 -12.1754 -12.1754 -12.1741 -12.1741 -12.1714 -12.1714 -12.1688 -12.1688 -12.1616 -12.1616 -12.1608 -12.1608 -12.1596 -12.1596 -12.1585 -12.1585 -7.1689 -7.1689 -7.0451 -7.0451 -6.9474 -6.9474 -6.8994 -6.8994 -4.0854 -4.0854 -4.0639 -4.0639 -3.7506 -3.7506 -3.6638 -3.6638 1.1569 1.1569 1.2943 1.2943 1.7819 1.7819 1.8312 1.8312 2.1403 2.1403 2.3814 2.3814 2.5557 2.5557 2.6811 2.6811 3.0278 3.0278 3.2368 3.2368 3.3053 3.3053 3.5395 3.5395 4.4237 4.4237 4.6455 4.6455 5.1253 5.1253 5.4210 5.4210 5.9036 5.9036 5.9857 5.9857 6.3587 6.3588 6.4996 6.4996 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 0.9875 0.9875 0.0000 0.0000 0.0000 0.0000 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 0.1941 0.2122 ( 11583 PWs) bands (ev): -14.7683 -14.7683 -14.7678 -14.7678 -14.7665 -14.7665 -14.7661 -14.7661 -14.7467 -14.7467 -14.7465 -14.7465 -14.7460 -14.7460 -14.7457 -14.7457 -12.1940 -12.1940 -12.1933 -12.1933 -12.1898 -12.1898 -12.1885 -12.1885 -12.1744 -12.1744 -12.1729 -12.1729 -12.1719 -12.1719 -12.1698 -12.1698 -12.1612 -12.1612 -12.1607 -12.1607 -12.1597 -12.1597 -12.1589 -12.1589 -7.1188 -7.1188 -7.0246 -7.0246 -6.9912 -6.9912 -6.9329 -6.9329 -3.9981 -3.9981 -3.9880 -3.9880 -3.8346 -3.8346 -3.7790 -3.7790 1.3809 1.3809 1.6042 1.6042 1.8020 1.8020 2.0028 2.0028 2.1581 2.1581 2.2792 2.2792 2.4275 2.4275 2.6062 2.6062 2.8424 2.8424 2.9316 2.9316 3.1132 3.1132 3.3291 3.3291 4.6842 4.6842 4.8842 4.8842 5.0889 5.0889 5.3009 5.3009 5.9997 5.9997 6.1223 6.1223 6.2897 6.2897 6.5004 6.5004 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.3882-0.0000 ( 11536 PWs) bands (ev): -14.7690 -14.7690 -14.7689 -14.7689 -14.7655 -14.7655 -14.7654 -14.7654 -14.7465 -14.7465 -14.7465 -14.7465 -14.7459 -14.7459 -14.7458 -14.7458 -12.1956 -12.1956 -12.1953 -12.1953 -12.1871 -12.1871 -12.1871 -12.1871 -12.1749 -12.1749 -12.1744 -12.1744 -12.1701 -12.1701 -12.1697 -12.1697 -12.1612 -12.1612 -12.1611 -12.1611 -12.1592 -12.1592 -12.1588 -12.1588 -7.0983 -7.0983 -7.0981 -7.0981 -6.9166 -6.9166 -6.9164 -6.9164 -4.1384 -4.1384 -4.1383 -4.1383 -3.7182 -3.7182 -3.7181 -3.7181 1.2898 1.2898 1.3008 1.3008 1.5780 1.5780 1.5919 1.5919 2.8022 2.8022 2.8038 2.8038 2.8408 2.8408 2.8795 2.8795 3.1998 3.1998 3.2204 3.2204 3.2898 3.2898 3.3020 3.3020 4.0897 4.0897 4.1308 4.1308 5.1994 5.1994 5.2707 5.2707 5.8543 5.8543 5.8829 5.8829 6.4731 6.4731 6.4790 6.4790 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.3882 0.2122 ( 11574 PWs) bands (ev): -14.7681 -14.7681 -14.7681 -14.7681 -14.7663 -14.7663 -14.7662 -14.7662 -14.7464 -14.7464 -14.7464 -14.7464 -14.7460 -14.7460 -14.7459 -14.7459 -12.1938 -12.1938 -12.1935 -12.1935 -12.1892 -12.1892 -12.1891 -12.1891 -12.1735 -12.1735 -12.1733 -12.1733 -12.1709 -12.1709 -12.1707 -12.1707 -12.1611 -12.1611 -12.1610 -12.1610 -12.1594 -12.1594 -12.1591 -12.1591 -7.0593 -7.0593 -7.0591 -7.0591 -6.9587 -6.9587 -6.9585 -6.9585 -4.0471 -4.0471 -4.0470 -4.0470 -3.8331 -3.8331 -3.8330 -3.8330 1.5443 1.5443 1.5514 1.5514 1.9179 1.9179 1.9341 1.9341 2.3012 2.3012 2.3068 2.3068 2.7288 2.7288 2.7319 2.7319 3.0109 3.0109 3.0231 3.0231 3.2041 3.2041 3.2064 3.2064 4.5206 4.5206 4.5257 4.5257 5.0305 5.0305 5.0657 5.0657 5.9545 5.9545 6.0284 6.0284 6.2765 6.2765 6.3163 6.3163 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 0.0000 0.0000 0.0000 0.0000 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 0.1941-0.2122 ( 11553 PWs) bands (ev): -14.7687 -14.7687 -14.7673 -14.7673 -14.7666 -14.7666 -14.7655 -14.7655 -14.7478 -14.7478 -14.7474 -14.7474 -14.7456 -14.7456 -14.7453 -14.7453 -12.1939 -12.1939 -12.1930 -12.1930 -12.1891 -12.1891 -12.1886 -12.1886 -12.1755 -12.1755 -12.1744 -12.1744 -12.1691 -12.1691 -12.1669 -12.1669 -12.1632 -12.1632 -12.1620 -12.1620 -12.1597 -12.1597 -12.1590 -12.1590 -7.3264 -7.3264 -7.1657 -7.1657 -6.9721 -6.9721 -6.9107 -6.9107 -3.8978 -3.8978 -3.8053 -3.8053 -3.7003 -3.7003 -3.6583 -3.6583 1.5997 1.5997 1.8317 1.8317 1.9694 1.9694 2.1950 2.1950 2.3441 2.3441 2.4687 2.4687 2.5974 2.5974 2.7977 2.7977 2.8729 2.8729 2.9919 2.9919 3.0837 3.0837 3.1974 3.1974 4.0449 4.0449 4.6842 4.6842 4.9694 4.9694 5.2198 5.2198 5.6467 5.6467 5.8575 5.8575 6.1387 6.1387 6.4046 6.4046 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 0.0000 0.0000 0.0000 0.0000 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 0.1941-0.2122 ( 11566 PWs) bands (ev): -14.7686 -14.7686 -14.7674 -14.7674 -14.7666 -14.7666 -14.7657 -14.7657 -14.7474 -14.7474 -14.7471 -14.7471 -14.7457 -14.7457 -14.7454 -14.7454 -12.1939 -12.1939 -12.1931 -12.1931 -12.1894 -12.1894 -12.1886 -12.1886 -12.1752 -12.1752 -12.1740 -12.1740 -12.1701 -12.1701 -12.1676 -12.1676 -12.1624 -12.1624 -12.1615 -12.1615 -12.1597 -12.1597 -12.1592 -12.1592 -7.2630 -7.2630 -7.1196 -7.1196 -6.9679 -6.9679 -6.9096 -6.9096 -3.8994 -3.8994 -3.8674 -3.8674 -3.7957 -3.7957 -3.7033 -3.7033 1.5512 1.5512 1.6562 1.6562 1.8780 1.8780 1.9572 1.9572 2.1962 2.1962 2.4886 2.4886 2.7181 2.7181 2.7892 2.7892 2.8681 2.8681 3.0353 3.0353 3.1178 3.1178 3.3027 3.3027 4.3539 4.3539 4.6907 4.6907 4.8029 4.8029 5.0554 5.0554 5.7259 5.7259 6.0604 6.0604 6.2118 6.2118 6.4502 6.4502 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 0.0000 0.0000 0.0000 0.0000 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 0.1941-0.2122 ( 11583 PWs) bands (ev): -14.7683 -14.7683 -14.7678 -14.7678 -14.7664 -14.7664 -14.7661 -14.7661 -14.7467 -14.7467 -14.7465 -14.7465 -14.7461 -14.7461 -14.7457 -14.7457 -12.1940 -12.1940 -12.1933 -12.1933 -12.1898 -12.1898 -12.1886 -12.1886 -12.1744 -12.1744 -12.1729 -12.1729 -12.1719 -12.1719 -12.1698 -12.1698 -12.1612 -12.1612 -12.1607 -12.1607 -12.1597 -12.1597 -12.1589 -12.1589 -7.1188 -7.1188 -7.0246 -7.0246 -6.9912 -6.9912 -6.9329 -6.9329 -3.9981 -3.9981 -3.9880 -3.9880 -3.8346 -3.8346 -3.7790 -3.7790 1.3809 1.3809 1.6042 1.6042 1.8020 1.8020 2.0028 2.0028 2.1581 2.1581 2.2792 2.2792 2.4275 2.4275 2.6062 2.6062 2.8424 2.8424 2.9316 2.9316 3.1132 3.1132 3.3291 3.3291 4.6842 4.6842 4.8842 4.8842 5.0889 5.0889 5.3009 5.3009 5.9997 5.9997 6.1223 6.1223 6.2897 6.2897 6.5004 6.5004 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 0.0000 0.0000 0.0000 0.0000 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 3.5990 ev ! total energy = -623.63874205 Ry Harris-Foulkes estimate = -623.63874205 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -241.77647437 Ry hartree contribution = 156.25649337 Ry xc contribution = -148.11635951 Ry ewald contribution = -390.00232244 Ry smearing contrib. (-TS) = -0.00007911 Ry convergence has been achieved in 15 iterations Writing output data file PbS.save init_run : 2.90s CPU 3.02s WALL ( 1 calls) electrons : 126.56s CPU 128.06s WALL ( 1 calls) Called by init_run: wfcinit : 2.61s CPU 2.65s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 106.87s CPU 108.10s WALL ( 15 calls) sum_band : 17.83s CPU 18.04s WALL ( 15 calls) v_of_rho : 0.10s CPU 0.11s WALL ( 16 calls) v_h : 0.02s CPU 0.01s WALL ( 16 calls) v_xc : 0.08s CPU 0.10s WALL ( 16 calls) newd : 1.70s CPU 1.71s WALL ( 16 calls) mix_rho : 0.09s CPU 0.09s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.29s CPU 0.28s WALL ( 651 calls) cegterg : 102.75s CPU 103.78s WALL ( 315 calls) Called by sum_band: sum_band:bec : 2.90s CPU 2.90s WALL ( 315 calls) addusdens : 0.67s CPU 0.68s WALL ( 15 calls) Called by *egterg: h_psi : 62.81s CPU 63.69s WALL ( 1122 calls) s_psi : 6.42s CPU 6.44s WALL ( 1122 calls) g_psi : 0.10s CPU 0.08s WALL ( 786 calls) cdiaghg : 24.90s CPU 25.05s WALL ( 1101 calls) cegterg:over : 4.16s CPU 4.16s WALL ( 786 calls) cegterg:upda : 2.23s CPU 2.24s WALL ( 786 calls) cegterg:last : 1.10s CPU 1.06s WALL ( 315 calls) cdiaghg:chol : 0.98s CPU 0.97s WALL ( 1101 calls) cdiaghg:inve : 0.59s CPU 0.66s WALL ( 1101 calls) cdiaghg:para : 1.63s CPU 1.66s WALL ( 2202 calls) Called by h_psi: h_psi:vloc : 52.85s CPU 53.69s WALL ( 1122 calls) h_psi:vnl : 9.78s CPU 9.84s WALL ( 1122 calls) add_vuspsi : 5.24s CPU 5.14s WALL ( 1122 calls) General routines calbec : 6.56s CPU 6.72s WALL ( 1437 calls) fft : 0.29s CPU 0.30s WALL ( 480 calls) ffts : 0.06s CPU 0.05s WALL ( 124 calls) fftw : 62.18s CPU 63.29s WALL ( 348844 calls) interpolate : 0.13s CPU 0.12s WALL ( 124 calls) Parallel routines fft_scatter : 45.45s CPU 46.30s WALL ( 349448 calls) PWSCF : 2m18.70s CPU 2m22.24s WALL This run was terminated on: 8:48:49 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=