Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 20:59:15 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 file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 37 21 6 2089 907 132 Max 39 22 7 2093 942 140 Sum 2677 1531 433 150541 66503 9791 bravais-lattice index = 14 lattice parameter (alat) = 10.9132 a.u. unit-cell volume = 1528.0838 (a.u.)^3 number of atoms/cell = 13 number of atomic types = 4 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 10.913168 celldm(2)= 1.000000 celldm(3)= 1.357576 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.357576 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.736607 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 Ge 4.00 72.64000 Ge( 1.00) O 6.00 15.99940 O( 1.00) Pb 14.00 207.20000 Pb( 1.00) K 9.00 39.09830 K( 1.00) 6 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inversion cryst. s( 4) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group S_6 (-3) there are 12 classes and 6 irreducible representations the character table: E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_5+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_6+ 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 G_4- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_5- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_6- 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 1.00 -1.00 imaginary part E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_5+ 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_6+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_4- 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_5- 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_6- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C3 2 120 deg rotation - cryst. axis [0,0,1] -C3 -2 120 deg rotation - cryst. axis [0,0,1] E C3^2 3 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -3 120 deg rotation - cryst. axis [0,0,-1] E i 4 inversion -i -4 inversion E S6^5 5 inv. 120 deg rotation - cryst. axis [0,0,1] -S6^5 -5 inv. 120 deg rotation - cryst. axis [0,0,1] E S6 6 inv. 120 deg rotation - cryst. axis [0,0,-1] -S6 -6 inv. 120 deg rotation - cryst. axis [0,0,-1] E Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.2455357), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.2455357), wk = 0.0800000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.2455357), wk = 0.0800000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.2455357), wk = 0.0800000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.2455357), wk = 0.0800000 k( 11) = ( 0.0000000 -0.2309401 0.2455357), wk = 0.0800000 k( 12) = ( 0.0000000 -0.4618802 0.2455357), wk = 0.0800000 k( 13) = ( -0.2000000 -0.3464102 0.2455357), wk = 0.0800000 k( 14) = ( -0.2000000 -0.5773503 0.2455357), wk = 0.0800000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0800000 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0800000 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0800000 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0800000 k( 11) = ( 0.0000000 -0.2000000 0.3333333), wk = 0.0800000 k( 12) = ( 0.0000000 -0.4000000 0.3333333), wk = 0.0800000 k( 13) = ( -0.2000000 -0.2000000 0.3333333), wk = 0.0800000 k( 14) = ( -0.2000000 -0.4000000 0.3333333), wk = 0.0800000 Dense grid: 150541 G-vectors FFT dimensions: ( 64, 64, 90) Smooth grid: 66503 G-vectors FFT dimensions: ( 48, 48, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.42 Mb ( 238, 116) NL pseudopotentials 0.48 Mb ( 119, 262) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2091) G-vector shells 0.01 Mb ( 1030) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.69 Mb ( 238, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 0.93 Mb ( 262, 2, 116) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 95.95886, renormalised to 96.00000 Starting wfc are 140 randomized atomic wfcs total cpu time spent up to now is 5.6 secs per-process dynamical memory: 68.4 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 total cpu time spent up to now is 11.8 secs total energy = -635.79512887 Ry Harris-Foulkes estimate = -639.20322632 Ry estimated scf accuracy < 4.36670780 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-03, avg # of iterations = 4.2 total cpu time spent up to now is 20.5 secs total energy = -635.25798735 Ry Harris-Foulkes estimate = -640.91865782 Ry estimated scf accuracy < 14.79011298 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-03, avg # of iterations = 4.1 total cpu time spent up to now is 28.3 secs total energy = -638.17442980 Ry Harris-Foulkes estimate = -638.43655787 Ry estimated scf accuracy < 0.74798899 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.79E-04, avg # of iterations = 3.8 total cpu time spent up to now is 34.3 secs total energy = -638.24031521 Ry Harris-Foulkes estimate = -638.26769425 Ry estimated scf accuracy < 0.08870906 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.24E-05, avg # of iterations = 6.9 total cpu time spent up to now is 43.6 secs total energy = -638.25470353 Ry Harris-Foulkes estimate = -638.25849834 Ry estimated scf accuracy < 0.01039002 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-05, avg # of iterations = 4.7 total cpu time spent up to now is 51.4 secs total energy = -638.25723524 Ry Harris-Foulkes estimate = -638.25825889 Ry estimated scf accuracy < 0.00303767 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-06, avg # of iterations = 2.0 total cpu time spent up to now is 56.4 secs total energy = -638.25739106 Ry Harris-Foulkes estimate = -638.25754329 Ry estimated scf accuracy < 0.00036956 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.85E-07, avg # of iterations = 5.0 total cpu time spent up to now is 64.6 secs total energy = -638.25751912 Ry Harris-Foulkes estimate = -638.25752251 Ry estimated scf accuracy < 0.00001380 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-08, avg # of iterations = 2.1 total cpu time spent up to now is 70.1 secs total energy = -638.25751877 Ry Harris-Foulkes estimate = -638.25752092 Ry estimated scf accuracy < 0.00000511 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-09, avg # of iterations = 3.0 total cpu time spent up to now is 76.7 secs total energy = -638.25752038 Ry Harris-Foulkes estimate = -638.25752064 Ry estimated scf accuracy < 0.00000068 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.09E-10, avg # of iterations = 2.2 total cpu time spent up to now is 81.9 secs total energy = -638.25752043 Ry Harris-Foulkes estimate = -638.25752046 Ry estimated scf accuracy < 0.00000008 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.68E-11, avg # of iterations = 4.0 total cpu time spent up to now is 89.5 secs total energy = -638.25752048 Ry Harris-Foulkes estimate = -638.25752048 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-11, avg # of iterations = 2.4 total cpu time spent up to now is 94.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8283 PWs) bands (ev): -22.9253 -22.9253 -22.8667 -22.8667 -15.1373 -15.1373 -12.7940 -12.7940 -12.4387 -12.4387 -12.2069 -12.2069 -12.2011 -12.2011 -12.1827 -12.1827 -12.1757 -12.1757 -10.7447 -10.7447 -10.7416 -10.7416 -10.6974 -10.6974 -10.6675 -10.6675 -8.6505 -8.6505 -8.6041 -8.6041 -8.4029 -8.4029 -8.3624 -8.3624 -8.3308 -8.3308 -8.3265 -8.3265 -6.6710 -6.6710 -6.5214 -6.5214 -6.4313 -6.4313 -6.3826 -6.3826 -6.2691 -6.2691 -6.1996 -6.1996 -4.5873 -4.5873 -3.0573 -3.0573 -1.9312 -1.9312 0.0682 0.0682 0.4196 0.4196 0.4650 0.4650 1.6030 1.6030 1.7638 1.7638 2.0203 2.0203 2.1975 2.1975 2.3487 2.3487 3.0644 3.0644 3.2743 3.2743 3.7095 3.7095 3.7186 3.7186 3.7752 3.7752 4.1079 4.1079 4.1246 4.1246 4.1404 4.1404 4.1500 4.1500 4.7385 4.7385 4.8147 4.8147 4.9751 4.9751 8.6208 8.6208 9.1529 9.1529 9.4657 9.4657 9.4879 9.4879 10.8806 10.8806 11.1324 11.1324 11.8965 11.8965 12.3938 12.3938 12.4620 12.4624 12.5522 12.5548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2455 ( 8294 PWs) bands (ev): -22.9253 -22.9253 -22.8667 -22.8667 -15.1372 -15.1372 -12.7962 -12.7962 -12.4374 -12.4374 -12.2069 -12.2069 -12.2010 -12.2010 -12.1822 -12.1822 -12.1761 -12.1761 -10.7453 -10.7453 -10.7412 -10.7412 -10.6942 -10.6942 -10.6712 -10.6712 -8.6519 -8.6519 -8.6035 -8.6035 -8.4054 -8.4054 -8.3659 -8.3659 -8.3289 -8.3289 -8.3225 -8.3225 -6.6710 -6.6710 -6.5138 -6.5138 -6.4313 -6.4313 -6.3851 -6.3851 -6.2618 -6.2618 -6.2004 -6.2004 -4.5968 -4.5968 -3.0155 -3.0155 -1.9863 -1.9863 0.0619 0.0619 0.4350 0.4350 0.4811 0.4811 1.5595 1.5595 1.7169 1.7169 1.9495 1.9495 2.2351 2.2351 2.4005 2.4005 2.9834 2.9834 3.1719 3.1719 3.7937 3.7937 3.8677 3.8677 4.0184 4.0184 4.0967 4.0967 4.1310 4.1310 4.1594 4.1594 4.1668 4.1668 4.6716 4.6716 4.7841 4.7841 4.8638 4.8638 8.5418 8.5418 8.7017 8.7017 9.3643 9.3643 9.7148 9.7148 11.1558 11.1558 11.2754 11.2754 11.9521 11.9521 12.5412 12.5415 12.6479 12.6485 12.8174 12.8189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 8309 PWs) bands (ev): -22.9203 -22.9203 -22.8715 -22.8715 -15.1334 -15.1334 -12.7982 -12.7982 -12.4607 -12.4607 -12.2095 -12.2095 -12.1915 -12.1915 -12.1495 -12.1495 -12.1149 -12.1149 -10.7984 -10.7984 -10.7781 -10.7781 -10.7068 -10.7068 -10.6872 -10.6872 -8.6442 -8.6442 -8.6081 -8.6081 -8.4509 -8.4509 -8.3853 -8.3853 -8.3742 -8.3742 -8.3218 -8.3218 -6.6562 -6.6562 -6.5395 -6.5395 -6.4085 -6.4085 -6.3728 -6.3728 -6.2591 -6.2591 -6.1972 -6.1972 -4.4734 -4.4734 -2.7614 -2.7614 -1.8042 -1.8042 -0.0529 -0.0529 0.4346 0.4346 0.5075 0.5075 1.2800 1.2800 1.8139 1.8139 1.9981 1.9981 2.1856 2.1856 2.3749 2.3749 3.1445 3.1445 3.3320 3.3320 3.4645 3.4645 3.5905 3.5905 3.7446 3.7446 3.8096 3.8096 4.0328 4.0328 4.0640 4.0640 4.2318 4.2318 4.6294 4.6294 4.6795 4.6795 5.0238 5.0238 8.6974 8.6974 9.2544 9.2544 9.6939 9.6939 10.0848 10.0848 10.8197 10.8197 11.6450 11.6450 12.1554 12.1554 12.3191 12.3191 12.5870 12.5870 12.6708 12.6709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.2455 ( 8305 PWs) bands (ev): -22.9203 -22.9203 -22.8715 -22.8715 -15.1330 -15.1330 -12.8069 -12.8069 -12.4517 -12.4517 -12.2073 -12.2073 -12.1936 -12.1936 -12.1497 -12.1497 -12.1161 -12.1161 -10.8000 -10.8000 -10.7760 -10.7760 -10.7053 -10.7053 -10.6889 -10.6889 -8.6454 -8.6454 -8.6077 -8.6077 -8.4534 -8.4534 -8.3828 -8.3828 -8.3708 -8.3708 -8.3253 -8.3253 -6.6561 -6.6561 -6.5360 -6.5360 -6.4082 -6.4082 -6.3727 -6.3727 -6.2547 -6.2547 -6.1982 -6.1982 -4.4771 -4.4771 -2.7242 -2.7242 -1.8502 -1.8502 -0.0715 -0.0715 0.4490 0.4490 0.5265 0.5265 1.2223 1.2223 1.7798 1.7798 1.9886 1.9886 2.2220 2.2220 2.4173 2.4173 3.0541 3.0541 3.2116 3.2116 3.6180 3.6180 3.6420 3.6420 3.7760 3.7760 3.8360 3.8360 4.0138 4.0138 4.0837 4.0837 4.3665 4.3665 4.6377 4.6377 4.6684 4.6684 4.8934 4.8934 8.5012 8.5012 9.1091 9.1091 9.7037 9.7037 10.1169 10.1169 10.8517 10.8517 11.7607 11.7607 12.3747 12.3747 12.4204 12.4204 12.6650 12.6650 12.8838 12.8838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 8306 PWs) bands (ev): -22.9087 -22.9087 -22.8827 -22.8827 -15.1271 -15.1271 -12.8004 -12.8004 -12.4945 -12.4945 -12.2089 -12.2089 -12.1870 -12.1870 -12.0622 -12.0622 -12.0329 -12.0329 -10.9041 -10.9041 -10.8658 -10.8658 -10.7178 -10.7178 -10.6949 -10.6949 -8.6330 -8.6330 -8.6163 -8.6163 -8.5087 -8.5087 -8.4682 -8.4682 -8.3988 -8.3988 -8.3150 -8.3150 -6.6292 -6.6292 -6.5672 -6.5672 -6.4000 -6.4000 -6.3277 -6.3277 -6.2453 -6.2453 -6.2018 -6.2018 -4.3033 -4.3033 -2.0753 -2.0753 -1.6318 -1.6318 -0.1482 -0.1482 0.1974 0.1974 0.4466 0.4466 0.8080 0.8080 1.8227 1.8227 2.1025 2.1025 2.3429 2.3429 2.4688 2.4688 3.0772 3.0772 3.1712 3.1712 3.2700 3.2700 3.3535 3.3535 3.5892 3.5892 3.6990 3.6990 3.8175 3.8175 3.8438 3.8438 4.4725 4.4725 4.5001 4.5001 4.5664 4.5664 4.8866 4.8866 8.9642 8.9642 9.1776 9.1776 10.1504 10.1504 10.6385 10.6385 11.4666 11.4666 12.2825 12.2825 12.4941 12.4941 12.7031 12.7031 12.8348 12.8349 12.9197 12.9197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2455 ( 8315 PWs) bands (ev): -22.9086 -22.9086 -22.8827 -22.8827 -15.1262 -15.1262 -12.8184 -12.8184 -12.4771 -12.4771 -12.2023 -12.2023 -12.1938 -12.1938 -12.0624 -12.0624 -12.0334 -12.0334 -10.9083 -10.9083 -10.8606 -10.8606 -10.7129 -10.7129 -10.6994 -10.6994 -8.6335 -8.6335 -8.6162 -8.6162 -8.5122 -8.5122 -8.4641 -8.4641 -8.3926 -8.3926 -8.3221 -8.3221 -6.6282 -6.6282 -6.5681 -6.5681 -6.3973 -6.3973 -6.3295 -6.3295 -6.2441 -6.2441 -6.2025 -6.2025 -4.3000 -4.3000 -2.0503 -2.0503 -1.6454 -1.6454 -0.1782 -0.1782 0.1924 0.1924 0.4531 0.4531 0.7595 0.7595 1.8377 1.8377 2.0937 2.0937 2.4279 2.4279 2.5254 2.5254 3.0325 3.0325 3.1493 3.1493 3.2464 3.2464 3.3629 3.3629 3.5115 3.5115 3.7005 3.7005 3.8061 3.8061 3.8981 3.8981 4.4756 4.4756 4.5042 4.5042 4.6633 4.6633 4.8104 4.8104 8.9147 8.9147 9.2356 9.2356 9.9965 9.9965 10.5306 10.5306 11.4245 11.4245 12.3588 12.3588 12.4467 12.4467 12.8003 12.8003 12.8947 12.8947 13.0947 13.0947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 8322 PWs) bands (ev): -22.9115 -22.9115 -22.8799 -22.8799 -15.1283 -15.1283 -12.7998 -12.7998 -12.4887 -12.4887 -12.2096 -12.2096 -12.1860 -12.1860 -12.0852 -12.0852 -12.0454 -12.0454 -10.8906 -10.8906 -10.8306 -10.8306 -10.7392 -10.7392 -10.6793 -10.6793 -8.6352 -8.6352 -8.6145 -8.6145 -8.4971 -8.4971 -8.4655 -8.4655 -8.3604 -8.3604 -8.3391 -8.3391 -6.6350 -6.6350 -6.5616 -6.5616 -6.4009 -6.4009 -6.3379 -6.3379 -6.2508 -6.2508 -6.1970 -6.1970 -4.3344 -4.3344 -2.2601 -2.2601 -1.6144 -1.6144 -0.1534 -0.1534 0.3251 0.3251 0.3790 0.3790 0.8856 0.8856 1.9507 1.9507 2.0308 2.0308 2.1586 2.1586 2.5440 2.5440 3.0736 3.0736 3.2201 3.2201 3.3113 3.3113 3.4781 3.4781 3.5491 3.5491 3.7314 3.7314 3.9297 3.9297 3.9807 3.9807 4.3296 4.3296 4.4303 4.4303 4.5285 4.5285 4.9853 4.9853 8.5540 8.5540 9.5170 9.5170 10.3647 10.3647 10.6450 10.6450 10.9710 10.9710 12.0412 12.0412 12.3449 12.3449 12.5679 12.5679 12.7991 12.7991 12.9508 12.9509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2455 ( 8312 PWs) bands (ev): -22.9115 -22.9115 -22.8799 -22.8799 -15.1276 -15.1276 -12.8158 -12.8158 -12.4729 -12.4729 -12.2095 -12.2095 -12.1863 -12.1863 -12.0866 -12.0866 -12.0449 -12.0449 -10.8921 -10.8921 -10.8275 -10.8275 -10.7389 -10.7389 -10.6799 -10.6799 -8.6361 -8.6361 -8.6142 -8.6142 -8.4981 -8.4981 -8.4623 -8.4623 -8.3629 -8.3629 -8.3389 -8.3389 -6.6350 -6.6350 -6.5610 -6.5610 -6.4002 -6.4002 -6.3365 -6.3365 -6.2499 -6.2499 -6.1975 -6.1975 -4.3335 -4.3335 -2.2319 -2.2319 -1.6399 -1.6399 -0.1659 -0.1659 0.3214 0.3214 0.3770 0.3770 0.8407 0.8407 1.9565 1.9565 2.0276 2.0276 2.2224 2.2224 2.5785 2.5785 3.0736 3.0736 3.1992 3.1992 3.2863 3.2863 3.3938 3.3938 3.5749 3.5749 3.7768 3.7768 3.9205 3.9205 3.9804 3.9804 4.3623 4.3623 4.4215 4.4215 4.5916 4.5916 4.9196 4.9196 8.6337 8.6337 9.3291 9.3291 10.2544 10.2544 10.7078 10.7078 10.9126 10.9126 11.7910 11.7910 12.4456 12.4456 12.7197 12.7197 13.1252 13.1252 13.2421 13.2421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 8326 PWs) bands (ev): -22.9017 -22.9017 -22.8896 -22.8896 -15.1252 -15.1252 -12.7985 -12.7985 -12.5053 -12.5053 -12.2114 -12.2114 -12.1830 -12.1830 -12.0283 -12.0283 -12.0121 -12.0121 -10.9474 -10.9474 -10.8811 -10.8811 -10.7493 -10.7493 -10.6753 -10.6753 -8.6288 -8.6288 -8.6206 -8.6206 -8.5192 -8.5192 -8.5015 -8.5015 -8.3804 -8.3804 -8.3336 -8.3336 -6.6154 -6.6154 -6.5811 -6.5811 -6.3999 -6.3999 -6.3074 -6.3074 -6.2555 -6.2555 -6.1951 -6.1951 -4.2544 -4.2544 -1.6641 -1.6641 -1.6318 -1.6318 -0.2777 -0.2777 0.0799 0.0799 0.3312 0.3312 0.6364 0.6364 1.9260 1.9260 2.1246 2.1246 2.3473 2.3473 2.6926 2.6926 2.9915 2.9915 3.0487 3.0487 3.1348 3.1348 3.5034 3.5034 3.5859 3.5859 3.6887 3.6887 3.8232 3.8232 3.8512 3.8512 4.2215 4.2215 4.2707 4.2707 4.7472 4.7472 4.8387 4.8387 8.2957 8.2957 9.9689 9.9689 10.6139 10.6139 10.8798 10.8798 11.6320 11.6320 11.9713 11.9713 12.1603 12.1603 12.8112 12.8112 13.0241 13.0242 13.2776 13.2776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2455 ( 8325 PWs) bands (ev): -22.9017 -22.9017 -22.8896 -22.8896 -15.1242 -15.1242 -12.8189 -12.8189 -12.4860 -12.4860 -12.2108 -12.2108 -12.1841 -12.1841 -12.0286 -12.0286 -12.0119 -12.0119 -10.9499 -10.9499 -10.8766 -10.8766 -10.7490 -10.7490 -10.6758 -10.6758 -8.6289 -8.6289 -8.6206 -8.6206 -8.5154 -8.5154 -8.5046 -8.5046 -8.3788 -8.3788 -8.3362 -8.3362 -6.6163 -6.6163 -6.5811 -6.5811 -6.3993 -6.3993 -6.3067 -6.3067 -6.2557 -6.2557 -6.1950 -6.1950 -4.2505 -4.2505 -1.6554 -1.6554 -1.6252 -1.6252 -0.2659 -0.2659 0.0426 0.0426 0.3217 0.3217 0.5851 0.5851 1.9490 1.9490 2.1339 2.1339 2.4947 2.4947 2.7330 2.7330 2.9181 2.9181 3.0605 3.0605 3.1594 3.1594 3.3556 3.3556 3.5484 3.5484 3.6990 3.6990 3.8278 3.8278 3.8567 3.8567 4.2251 4.2251 4.2621 4.2621 4.7710 4.7710 4.8298 4.8298 8.4669 8.4669 9.9233 9.9233 10.4226 10.4226 10.7703 10.7703 11.5108 11.5108 11.8047 11.8047 12.0062 12.0062 13.1567 13.1567 13.2508 13.2508 13.4914 13.4914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2309 0.2455 ( 8305 PWs) bands (ev): -22.9203 -22.9203 -22.8715 -22.8715 -15.1330 -15.1330 -12.8068 -12.8068 -12.4521 -12.4521 -12.2097 -12.2097 -12.1910 -12.1910 -12.1504 -12.1504 -12.1152 -12.1152 -10.7982 -10.7982 -10.7777 -10.7777 -10.7043 -10.7043 -10.6902 -10.6902 -8.6455 -8.6455 -8.6076 -8.6076 -8.4503 -8.4503 -8.3867 -8.3867 -8.3751 -8.3751 -8.3203 -8.3203 -6.6559 -6.6559 -6.5368 -6.5368 -6.4069 -6.4069 -6.3728 -6.3728 -6.2549 -6.2549 -6.1980 -6.1980 -4.4783 -4.4783 -2.7243 -2.7243 -1.8493 -1.8493 -0.0669 -0.0669 0.4442 0.4442 0.5258 0.5258 1.2310 1.2310 1.7775 1.7775 1.9852 1.9852 2.2085 2.2085 2.4228 2.4228 3.0584 3.0584 3.2126 3.2126 3.5803 3.5803 3.7028 3.7028 3.7650 3.7650 3.8380 3.8380 4.0318 4.0318 4.0682 4.0682 4.3236 4.3236 4.6420 4.6420 4.6649 4.6649 4.9168 4.9168 8.5760 8.5760 9.0593 9.0593 9.6061 9.6061 10.2142 10.2142 10.8533 10.8533 11.7747 11.7747 12.2100 12.2100 12.3306 12.3306 12.8924 12.8924 12.9649 12.9649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4619 0.2455 ( 8315 PWs) bands (ev): -22.9087 -22.9087 -22.8827 -22.8827 -15.1262 -15.1262 -12.8183 -12.8183 -12.4777 -12.4777 -12.2050 -12.2050 -12.1910 -12.1910 -12.0634 -12.0634 -12.0318 -12.0318 -10.9064 -10.9064 -10.8625 -10.8625 -10.7128 -10.7128 -10.6997 -10.6997 -8.6336 -8.6336 -8.6160 -8.6160 -8.5087 -8.5087 -8.4682 -8.4682 -8.3951 -8.3951 -8.3192 -8.3192 -6.6276 -6.6276 -6.5692 -6.5692 -6.3966 -6.3966 -6.3287 -6.3287 -6.2445 -6.2445 -6.2023 -6.2023 -4.3016 -4.3016 -2.0537 -2.0537 -1.6404 -1.6404 -0.1685 -0.1685 0.1843 0.1843 0.4494 0.4494 0.7640 0.7640 1.8457 1.8457 2.0990 2.0990 2.3970 2.3970 2.5114 2.5114 3.0491 3.0491 3.1618 3.1618 3.2452 3.2452 3.3896 3.3896 3.4900 3.4900 3.7093 3.7093 3.8121 3.8121 3.8879 3.8879 4.4694 4.4694 4.5050 4.5050 4.5805 4.5805 4.8870 4.8870 8.9703 8.9703 9.3016 9.3016 9.8349 9.8349 10.5210 10.5210 11.5227 11.5227 12.2207 12.2207 12.4624 12.4624 12.7918 12.7918 13.0483 13.0484 13.1439 13.1440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.3464 0.2455 ( 8312 PWs) bands (ev): -22.9115 -22.9115 -22.8799 -22.8799 -15.1275 -15.1275 -12.8162 -12.8162 -12.4725 -12.4725 -12.2096 -12.2096 -12.1860 -12.1860 -12.0866 -12.0866 -12.0450 -12.0450 -10.8923 -10.8923 -10.8273 -10.8273 -10.7389 -10.7389 -10.6799 -10.6799 -8.6361 -8.6361 -8.6142 -8.6142 -8.4982 -8.4982 -8.4621 -8.4621 -8.3628 -8.3628 -8.3392 -8.3392 -6.6355 -6.6355 -6.5612 -6.5612 -6.4004 -6.4004 -6.3366 -6.3366 -6.2499 -6.2499 -6.1974 -6.1974 -4.3317 -4.3317 -2.2321 -2.2321 -1.6395 -1.6395 -0.1679 -0.1679 0.3190 0.3190 0.3766 0.3766 0.8395 0.8395 1.9668 1.9668 2.0318 2.0318 2.2161 2.2161 2.5752 2.5752 3.0899 3.0899 3.1912 3.1912 3.2551 3.2551 3.4143 3.4143 3.5783 3.5783 3.7667 3.7667 3.9146 3.9146 3.9886 3.9886 4.3859 4.3859 4.4106 4.4106 4.5841 4.5841 4.9273 4.9273 8.5996 8.5996 9.3514 9.3514 10.2606 10.2606 10.7032 10.7032 10.9020 10.9020 11.8333 11.8333 12.4388 12.4388 12.7418 12.7418 13.1362 13.1362 13.1717 13.1717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000-0.5774 0.2455 ( 8325 PWs) bands (ev): -22.9017 -22.9017 -22.8896 -22.8896 -15.1242 -15.1242 -12.8196 -12.8196 -12.4854 -12.4854 -12.2109 -12.2109 -12.1839 -12.1839 -12.0286 -12.0286 -12.0119 -12.0119 -10.9501 -10.9501 -10.8763 -10.8763 -10.7490 -10.7490 -10.6759 -10.6759 -8.6289 -8.6289 -8.6205 -8.6205 -8.5159 -8.5159 -8.5041 -8.5041 -8.3789 -8.3789 -8.3362 -8.3362 -6.6172 -6.6172 -6.5811 -6.5811 -6.3998 -6.3998 -6.3068 -6.3068 -6.2558 -6.2558 -6.1949 -6.1949 -4.2478 -4.2478 -1.6550 -1.6550 -1.6249 -1.6249 -0.2685 -0.2685 0.0400 0.0400 0.3179 0.3179 0.5839 0.5839 1.9596 1.9596 2.1438 2.1438 2.4899 2.4899 2.7264 2.7264 2.9105 2.9105 3.0602 3.0602 3.1562 3.1562 3.3722 3.3722 3.5419 3.5419 3.6843 3.6843 3.8373 3.8373 3.8532 3.8532 4.2360 4.2360 4.2583 4.2583 4.7734 4.7734 4.8377 4.8377 8.4354 8.4354 9.9243 9.9243 10.4345 10.4345 10.7730 10.7730 11.5400 11.5400 11.8184 11.8184 12.0069 12.0069 13.1623 13.1623 13.2821 13.2821 13.4993 13.4994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.6867 ev ! total energy = -638.25752048 Ry Harris-Foulkes estimate = -638.25752048 Ry estimated scf accuracy < 3.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -243.47884719 Ry hartree contribution = 176.05968865 Ry xc contribution = -153.35535712 Ry ewald contribution = -417.48300481 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file K2Ge2Pb2O7.save init_run : 2.42s CPU 2.57s WALL ( 1 calls) electrons : 87.89s CPU 89.00s WALL ( 1 calls) Called by init_run: wfcinit : 1.85s CPU 1.90s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 75.79s CPU 76.67s WALL ( 13 calls) sum_band : 10.65s CPU 10.83s WALL ( 13 calls) v_of_rho : 0.11s CPU 0.12s WALL ( 14 calls) v_h : 0.00s CPU 0.01s WALL ( 14 calls) v_xc : 0.11s CPU 0.11s WALL ( 14 calls) newd : 1.26s CPU 1.30s WALL ( 14 calls) mix_rho : 0.07s CPU 0.08s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.13s WALL ( 378 calls) cegterg : 74.53s CPU 75.29s WALL ( 182 calls) Called by sum_band: sum_band:bec : 1.16s CPU 1.11s WALL ( 182 calls) addusdens : 0.88s CPU 0.89s WALL ( 13 calls) Called by *egterg: h_psi : 40.31s CPU 41.12s WALL ( 878 calls) s_psi : 2.62s CPU 2.62s WALL ( 878 calls) g_psi : 0.09s CPU 0.05s WALL ( 682 calls) cdiaghg : 25.79s CPU 25.83s WALL ( 864 calls) cegterg:over : 3.04s CPU 3.07s WALL ( 682 calls) cegterg:upda : 1.87s CPU 1.86s WALL ( 682 calls) cegterg:last : 0.73s CPU 0.68s WALL ( 182 calls) cdiaghg:chol : 1.00s CPU 1.01s WALL ( 864 calls) cdiaghg:inve : 0.80s CPU 0.76s WALL ( 864 calls) cdiaghg:para : 1.70s CPU 1.71s WALL ( 1728 calls) Called by h_psi: h_psi:vloc : 34.15s CPU 34.89s WALL ( 878 calls) h_psi:vnl : 6.08s CPU 6.14s WALL ( 878 calls) add_vuspsi : 3.03s CPU 3.04s WALL ( 878 calls) General routines calbec : 4.11s CPU 4.24s WALL ( 1060 calls) fft : 0.27s CPU 0.28s WALL ( 418 calls) ffts : 0.05s CPU 0.03s WALL ( 108 calls) fftw : 39.52s CPU 40.18s WALL ( 268360 calls) interpolate : 0.12s CPU 0.11s WALL ( 108 calls) Parallel routines fft_scatter : 29.91s CPU 30.22s WALL ( 268886 calls) PWSCF : 1m36.66s CPU 1m40.09s WALL This run was terminated on: 21: 0:55 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=