Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 23:25:37 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 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 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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 12 3 4649 1206 173 Max 32 13 4 4671 1245 200 Sum 2233 925 253 335685 88537 13421 bravais-lattice index = 14 lattice parameter (alat) = 8.4282 a.u. unit-cell volume = 2034.3932 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 88.00 number of Kohn-Sham states= 106 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 457.0000 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)= 8.428178 celldm(2)= 1.000000 celldm(3)= 3.923767 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 3.923767 ) 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 0.254857 ) PseudoPot. # 1 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. # 2 for Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 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 Pb 14.00 207.20000 Pb( 1.00) Bi 15.00 208.98040 Bi( 1.00) Te 6.00 127.60000 Te( 1.00) 12 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 = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 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 = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 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 = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 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_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 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_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.0849524), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.0849524), wk = 0.0800000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.0849524), wk = 0.0800000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.0849524), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.0849524), wk = 0.1600000 k( 11) = ( 0.0000000 0.2309401 -0.0849524), wk = 0.0800000 k( 12) = ( 0.0000000 0.4618802 -0.0849524), 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 = 0.1600000 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 k( 11) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0800000 k( 12) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0800000 Dense grid: 335685 G-vectors FFT dimensions: ( 60, 60, 225) Smooth grid: 88537 G-vectors FFT dimensions: ( 40, 40, 150) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.53 Mb ( 326, 106) NL pseudopotentials 0.76 Mb ( 163, 306) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.04 Mb ( 4665) G-vector shells 0.02 Mb ( 2287) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.11 Mb ( 326, 424) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.99 Mb ( 306, 2, 106) Arrays for rho mixing 1.76 Mb ( 14400, 8) Initial potential from superposition of free atoms starting charge 87.99514, renormalised to 88.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 7.2 secs per-process dynamical memory: 53.1 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.88E-04, avg # of iterations = 1.2 total cpu time spent up to now is 19.7 secs total energy = -721.78655708 Ry Harris-Foulkes estimate = -722.51110374 Ry estimated scf accuracy < 0.85387771 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.70E-04, avg # of iterations = 6.7 total cpu time spent up to now is 32.6 secs total energy = -717.60686538 Ry Harris-Foulkes estimate = -730.23253338 Ry estimated scf accuracy < 145.18722837 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.70E-04, avg # of iterations = 6.4 total cpu time spent up to now is 45.2 secs total energy = -722.33006624 Ry Harris-Foulkes estimate = -722.54437231 Ry estimated scf accuracy < 0.56436805 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-04, avg # of iterations = 2.8 total cpu time spent up to now is 51.8 secs total energy = -722.41688101 Ry Harris-Foulkes estimate = -722.47691925 Ry estimated scf accuracy < 0.20956934 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-04, avg # of iterations = 2.0 total cpu time spent up to now is 58.0 secs total energy = -722.44730644 Ry Harris-Foulkes estimate = -722.44831045 Ry estimated scf accuracy < 0.00437683 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.97E-06, avg # of iterations = 5.1 total cpu time spent up to now is 67.2 secs total energy = -722.44841988 Ry Harris-Foulkes estimate = -722.44889000 Ry estimated scf accuracy < 0.00120745 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-06, avg # of iterations = 2.0 total cpu time spent up to now is 74.0 secs total energy = -722.44862136 Ry Harris-Foulkes estimate = -722.44869199 Ry estimated scf accuracy < 0.00050804 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.77E-07, avg # of iterations = 1.0 total cpu time spent up to now is 80.1 secs total energy = -722.44865355 Ry Harris-Foulkes estimate = -722.44865520 Ry estimated scf accuracy < 0.00000718 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.16E-09, avg # of iterations = 3.2 total cpu time spent up to now is 89.5 secs total energy = -722.44865671 Ry Harris-Foulkes estimate = -722.44865731 Ry estimated scf accuracy < 0.00000181 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-09, avg # of iterations = 2.0 total cpu time spent up to now is 95.9 secs total energy = -722.44865689 Ry Harris-Foulkes estimate = -722.44865693 Ry estimated scf accuracy < 0.00000021 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-10, avg # of iterations = 3.0 total cpu time spent up to now is 102.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11083 PWs) bands (ev): -16.8135 -16.8135 -16.8132 -16.8132 -16.8092 -16.8092 -16.8080 -16.8080 -13.8380 -13.8380 -13.8356 -13.8356 -13.8300 -13.8300 -13.8285 -13.8285 -13.8273 -13.8273 -13.8245 -13.8245 -10.2361 -10.2361 -10.2361 -10.2361 -10.2307 -10.2307 -10.2306 -10.2306 -7.6893 -7.6893 -7.6891 -7.6891 -7.6745 -7.6745 -7.6743 -7.6743 -7.6647 -7.6647 -7.6644 -7.6644 -5.4935 -5.4935 -4.8013 -4.8013 -4.3268 -4.3268 -3.7268 -3.7268 -2.9543 -2.9543 -1.9929 -1.9929 -1.0392 -1.0392 0.6965 0.6965 1.1429 1.1429 4.6436 4.6436 5.0838 5.0838 5.6609 5.6609 5.7260 5.7260 5.9091 5.9091 5.9967 5.9967 6.2238 6.2238 6.3794 6.3794 6.5418 6.5418 6.6582 6.6582 6.6768 6.6768 6.6907 6.6907 6.9849 6.9849 7.0241 7.0241 7.8432 7.8432 7.8673 7.8673 8.2265 8.2265 8.3949 8.3949 8.5871 8.5871 9.0222 9.0222 9.6308 9.6308 9.7141 9.7141 9.7596 9.7596 10.5177 10.5177 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 0.1239 0.1239 0.0235 0.0235 0.0000 0.0000 0.0000 0.0000 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 0.0850 ( 11034 PWs) bands (ev): -16.8135 -16.8135 -16.8132 -16.8132 -16.8092 -16.8092 -16.8080 -16.8080 -13.8380 -13.8380 -13.8356 -13.8356 -13.8300 -13.8300 -13.8285 -13.8285 -13.8273 -13.8273 -13.8245 -13.8245 -10.2361 -10.2361 -10.2361 -10.2361 -10.2307 -10.2307 -10.2306 -10.2306 -7.6893 -7.6893 -7.6891 -7.6891 -7.6745 -7.6745 -7.6743 -7.6743 -7.6647 -7.6647 -7.6644 -7.6644 -5.4920 -5.4920 -4.8253 -4.8253 -4.2141 -4.2141 -3.8977 -3.8977 -2.7247 -2.7247 -2.2343 -2.2343 -0.8900 -0.8900 0.5404 0.5404 1.2486 1.2486 4.6055 4.6055 5.1720 5.1720 5.4554 5.4554 5.8805 5.8805 5.9446 5.9446 5.9968 5.9968 6.2960 6.2960 6.3822 6.3822 6.4983 6.4983 6.5294 6.5294 6.5910 6.5910 6.6892 6.6892 7.0529 7.0529 7.1902 7.1902 7.8021 7.8021 7.8251 7.8251 8.0126 8.0126 8.6291 8.6291 8.6316 8.6316 9.1179 9.1179 9.4921 9.4921 9.5895 9.5895 9.6697 9.6697 10.8166 10.8166 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 0.7443 0.7443 0.3481 0.3481 0.0000 0.0000 0.0000 0.0000 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 ( 11054 PWs) bands (ev): -16.8126 -16.8126 -16.8124 -16.8124 -16.8091 -16.8091 -16.8082 -16.8082 -13.8370 -13.8370 -13.8349 -13.8349 -13.8308 -13.8308 -13.8300 -13.8300 -13.8255 -13.8255 -13.8231 -13.8231 -10.2353 -10.2353 -10.2352 -10.2352 -10.2314 -10.2314 -10.2314 -10.2314 -7.6929 -7.6929 -7.6925 -7.6925 -7.6787 -7.6787 -7.6784 -7.6784 -7.6609 -7.6609 -7.6607 -7.6607 -5.1658 -5.1658 -4.5016 -4.5016 -4.0443 -4.0443 -3.5155 -3.5155 -2.7602 -2.7602 -2.0198 -2.0198 -1.2800 -1.2800 0.3730 0.3730 0.7085 0.7085 3.8400 3.8400 4.2588 4.2588 4.5907 4.5907 4.8619 4.8619 5.0865 5.0865 5.2582 5.2582 5.5932 5.5932 5.7593 5.7593 5.8227 5.8227 6.1436 6.1436 6.3333 6.3333 6.5388 6.5388 7.2429 7.2429 7.5287 7.5287 7.7047 7.7047 8.0139 8.0139 8.2488 8.2488 8.8550 8.8550 9.1689 9.1689 9.8433 9.8433 10.1112 10.1112 10.2975 10.2975 10.6743 10.6743 11.0533 11.0533 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0850 ( 11043 PWs) bands (ev): -16.8126 -16.8126 -16.8124 -16.8124 -16.8091 -16.8091 -16.8082 -16.8082 -13.8370 -13.8370 -13.8349 -13.8349 -13.8308 -13.8308 -13.8300 -13.8300 -13.8255 -13.8255 -13.8231 -13.8231 -10.2352 -10.2352 -10.2352 -10.2352 -10.2314 -10.2314 -10.2314 -10.2314 -7.6929 -7.6929 -7.6925 -7.6925 -7.6787 -7.6787 -7.6784 -7.6784 -7.6609 -7.6609 -7.6607 -7.6607 -5.1644 -5.1644 -4.5244 -4.5244 -3.9331 -3.9331 -3.6724 -3.6724 -2.5500 -2.5500 -2.2243 -2.2243 -1.2042 -1.2042 0.3402 0.3402 0.7263 0.7263 3.8293 3.8293 4.2705 4.2705 4.7041 4.7041 4.8547 4.8547 5.0069 5.0069 5.2113 5.2113 5.3497 5.3497 5.8654 5.8654 5.9737 5.9737 6.1943 6.1943 6.3340 6.3340 6.8060 6.8060 6.9917 6.9917 7.2734 7.2734 7.7352 7.7352 7.9783 7.9783 8.3986 8.3986 9.0249 9.0249 9.3132 9.3132 9.5843 9.5843 10.0289 10.0289 10.3516 10.3516 10.6283 10.6283 11.0073 11.0073 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 0.9975 0.9975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11102 PWs) bands (ev): -16.8116 -16.8116 -16.8113 -16.8113 -16.8087 -16.8087 -16.8084 -16.8084 -13.8383 -13.8383 -13.8371 -13.8371 -13.8307 -13.8307 -13.8292 -13.8292 -13.8224 -13.8224 -13.8197 -13.8197 -10.2365 -10.2365 -10.2364 -10.2364 -10.2301 -10.2301 -10.2301 -10.2301 -7.7078 -7.7078 -7.7065 -7.7065 -7.6780 -7.6780 -7.6778 -7.6778 -7.6525 -7.6525 -7.6523 -7.6523 -4.2719 -4.2719 -3.7698 -3.7698 -3.4226 -3.4226 -3.1742 -3.1742 -2.6092 -2.6092 -2.3851 -2.3851 -2.0508 -2.0508 -0.1113 -0.1113 0.0684 0.0684 2.5434 2.5434 3.4785 3.4785 3.7311 3.7311 3.9365 3.9365 4.4467 4.4467 4.5535 4.5535 4.8158 4.8158 5.2645 5.2645 5.3991 5.3991 5.5083 5.5083 5.7799 5.7799 6.3136 6.3136 6.5165 6.5165 6.9954 6.9954 7.4806 7.4806 8.0974 8.0974 8.8965 8.8965 8.9966 8.9966 9.2341 9.2341 10.0465 10.0465 10.3801 10.3801 10.5288 10.5288 10.6716 10.6716 11.1325 11.1325 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0850 ( 11097 PWs) bands (ev): -16.8116 -16.8116 -16.8113 -16.8113 -16.8087 -16.8087 -16.8084 -16.8084 -13.8383 -13.8383 -13.8371 -13.8371 -13.8307 -13.8307 -13.8292 -13.8292 -13.8224 -13.8224 -13.8197 -13.8197 -10.2365 -10.2365 -10.2364 -10.2364 -10.2301 -10.2301 -10.2301 -10.2301 -7.7078 -7.7078 -7.7065 -7.7065 -7.6780 -7.6780 -7.6778 -7.6778 -7.6525 -7.6525 -7.6523 -7.6523 -4.2708 -4.2708 -3.7823 -3.7823 -3.3761 -3.3761 -3.2139 -3.2139 -2.6247 -2.6247 -2.3525 -2.3525 -2.0625 -2.0625 -0.1254 -0.1254 0.0823 0.0823 2.5574 2.5574 3.4212 3.4212 3.6956 3.6956 4.0323 4.0323 4.4101 4.4101 4.5743 4.5743 4.8675 4.8675 5.1920 5.1920 5.3812 5.3812 5.6121 5.6121 5.7426 5.7426 6.3134 6.3134 6.4272 6.4272 6.9860 6.9860 7.6300 7.6300 8.0248 8.0248 8.8073 8.8073 9.0172 9.0172 9.2835 9.2835 10.1316 10.1316 10.3875 10.3875 10.5485 10.5485 10.6106 10.6106 11.0919 11.0919 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11069 PWs) bands (ev): -16.8115 -16.8115 -16.8114 -16.8114 -16.8089 -16.8089 -16.8084 -16.8084 -13.8370 -13.8370 -13.8354 -13.8354 -13.8309 -13.8309 -13.8304 -13.8304 -13.8231 -13.8231 -13.8214 -13.8214 -10.2353 -10.2353 -10.2350 -10.2350 -10.2314 -10.2314 -10.2312 -10.2312 -7.7009 -7.7009 -7.6997 -7.6997 -7.6808 -7.6808 -7.6803 -7.6803 -7.6559 -7.6559 -7.6556 -7.6556 -4.5455 -4.5455 -3.9638 -3.9638 -3.5546 -3.5546 -3.2068 -3.2068 -2.5569 -2.5569 -2.1978 -2.1978 -1.9242 -1.9242 0.0387 0.0387 0.0982 0.0982 3.1470 3.1470 3.4032 3.4032 3.8585 3.8585 4.0231 4.0231 4.2710 4.2710 4.6397 4.6397 4.7936 4.7936 4.8326 4.8326 5.7041 5.7041 5.8157 5.8157 6.0298 6.0298 6.0875 6.0875 6.7842 6.7842 7.3476 7.3476 7.6717 7.6717 8.2529 8.2529 8.4383 8.4383 9.0040 9.0040 9.7195 9.7195 9.8327 9.8327 10.6244 10.6244 10.8905 10.8905 11.2103 11.2103 11.4567 11.4567 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0850 ( 11066 PWs) bands (ev): -16.8115 -16.8115 -16.8114 -16.8114 -16.8089 -16.8089 -16.8084 -16.8084 -13.8370 -13.8370 -13.8354 -13.8354 -13.8309 -13.8309 -13.8304 -13.8304 -13.8231 -13.8231 -13.8214 -13.8214 -10.2353 -10.2353 -10.2350 -10.2350 -10.2314 -10.2314 -10.2312 -10.2312 -7.7009 -7.7009 -7.6998 -7.6998 -7.6808 -7.6808 -7.6803 -7.6803 -7.6559 -7.6559 -7.6556 -7.6556 -4.5443 -4.5443 -3.9800 -3.9800 -3.4721 -3.4721 -3.3047 -3.3047 -2.4608 -2.4608 -2.2833 -2.2833 -1.9044 -1.9044 0.0357 0.0357 0.1010 0.1010 3.1361 3.1361 3.3892 3.3892 3.8844 3.8844 4.1012 4.1012 4.2950 4.2950 4.4216 4.4216 4.7303 4.7303 5.2964 5.2964 5.4336 5.4336 5.5612 5.5612 5.9618 5.9618 6.4099 6.4099 6.8128 6.8128 7.4131 7.4131 7.5603 7.5603 8.2726 8.2726 8.4641 8.4641 9.0480 9.0480 9.5290 9.5290 9.8508 9.8508 10.5559 10.5559 10.9496 10.9496 11.2705 11.2705 11.5134 11.5134 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11059 PWs) bands (ev): -16.8110 -16.8110 -16.8107 -16.8107 -16.8088 -16.8088 -16.8086 -16.8086 -13.8372 -13.8372 -13.8358 -13.8358 -13.8311 -13.8311 -13.8300 -13.8300 -13.8218 -13.8218 -13.8203 -13.8203 -10.2356 -10.2356 -10.2352 -10.2352 -10.2312 -10.2312 -10.2308 -10.2308 -7.7041 -7.7041 -7.7025 -7.7025 -7.6841 -7.6841 -7.6830 -7.6830 -7.6527 -7.6527 -7.6523 -7.6523 -3.6449 -3.6449 -3.4256 -3.4256 -3.3100 -3.3100 -2.8717 -2.8717 -2.8234 -2.8234 -2.5643 -2.5643 -2.4635 -2.4635 -0.2369 -0.2369 -0.2217 -0.2217 2.6461 2.6461 3.2703 3.2703 3.3710 3.3710 3.4607 3.4607 4.2517 4.2517 4.3359 4.3359 4.4430 4.4430 4.6398 4.6398 4.8716 4.8716 4.9677 4.9677 6.0995 6.0995 6.2651 6.2651 6.9291 6.9291 6.9738 6.9738 7.3654 7.3654 7.9589 7.9589 8.8708 8.8708 9.0303 9.0303 9.7618 9.7618 9.8921 9.8921 10.8891 10.8891 11.3286 11.3286 11.4731 11.4731 11.6355 11.6356 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0850 ( 11067 PWs) bands (ev): -16.8110 -16.8110 -16.8107 -16.8107 -16.8088 -16.8088 -16.8086 -16.8086 -13.8372 -13.8372 -13.8358 -13.8358 -13.8311 -13.8311 -13.8300 -13.8300 -13.8218 -13.8218 -13.8203 -13.8203 -10.2356 -10.2356 -10.2352 -10.2352 -10.2312 -10.2312 -10.2308 -10.2308 -7.7041 -7.7041 -7.7025 -7.7025 -7.6841 -7.6841 -7.6830 -7.6830 -7.6527 -7.6527 -7.6523 -7.6523 -3.6450 -3.6450 -3.4231 -3.4231 -3.3139 -3.3139 -2.8588 -2.8588 -2.8347 -2.8347 -2.5636 -2.5636 -2.4643 -2.4643 -0.2376 -0.2376 -0.2209 -0.2209 2.6066 2.6066 3.3663 3.3663 3.4106 3.4106 3.5863 3.5863 4.0426 4.0426 4.0756 4.0756 4.1812 4.1812 4.8747 4.8747 5.1744 5.1744 5.3698 5.3698 5.8260 5.8260 5.9456 5.9456 6.7209 6.7209 7.3040 7.3040 7.4312 7.4312 8.1773 8.1773 8.3895 8.3895 9.1583 9.1583 10.0390 10.0390 10.2064 10.2064 10.3427 10.3427 11.1033 11.1033 11.3585 11.3585 11.7629 11.7629 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0850 ( 11043 PWs) bands (ev): -16.8126 -16.8126 -16.8124 -16.8124 -16.8091 -16.8091 -16.8082 -16.8082 -13.8370 -13.8370 -13.8349 -13.8349 -13.8308 -13.8308 -13.8300 -13.8300 -13.8255 -13.8255 -13.8231 -13.8231 -10.2352 -10.2352 -10.2352 -10.2352 -10.2314 -10.2314 -10.2314 -10.2314 -7.6928 -7.6928 -7.6925 -7.6925 -7.6787 -7.6787 -7.6784 -7.6784 -7.6609 -7.6609 -7.6607 -7.6607 -5.1644 -5.1644 -4.5237 -4.5237 -3.9425 -3.9425 -3.6575 -3.6575 -2.5937 -2.5937 -2.1701 -2.1701 -1.2299 -1.2299 0.3730 0.3730 0.7022 0.7022 3.8447 3.8447 4.2534 4.2534 4.5529 4.5529 5.0002 5.0002 5.0803 5.0803 5.2272 5.2272 5.3669 5.3669 5.7851 5.7851 6.0151 6.0151 6.0719 6.0719 6.3781 6.3781 6.6558 6.6558 7.1511 7.1511 7.3285 7.3285 7.7308 7.7308 7.9886 7.9886 8.4571 8.4571 8.9136 8.9136 9.0461 9.0461 9.8901 9.8901 10.0609 10.0609 10.3326 10.3326 10.5888 10.5888 11.1037 11.1037 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 0.9982 0.9982 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.0850 ( 11097 PWs) bands (ev): -16.8116 -16.8116 -16.8113 -16.8113 -16.8087 -16.8087 -16.8084 -16.8084 -13.8383 -13.8383 -13.8371 -13.8371 -13.8307 -13.8307 -13.8292 -13.8292 -13.8224 -13.8224 -13.8197 -13.8197 -10.2365 -10.2365 -10.2364 -10.2364 -10.2301 -10.2301 -10.2301 -10.2301 -7.7078 -7.7078 -7.7065 -7.7065 -7.6780 -7.6780 -7.6778 -7.6778 -7.6525 -7.6525 -7.6523 -7.6523 -4.2712 -4.2712 -3.7751 -3.7751 -3.4201 -3.4201 -3.1595 -3.1595 -2.6516 -2.6516 -2.3513 -2.3513 -2.0535 -2.0535 -0.1222 -0.1222 0.0778 0.0778 2.5862 2.5862 3.2488 3.2488 3.7435 3.7435 4.2646 4.2646 4.5209 4.5209 4.6011 4.6011 4.7920 4.7920 5.0312 5.0312 5.2584 5.2584 5.4283 5.4283 5.8598 5.8598 6.0812 6.0812 6.8535 6.8535 7.3087 7.3087 7.6348 7.6348 7.8442 7.8442 8.4390 8.4390 8.7970 8.7970 9.4338 9.4338 10.2080 10.2080 10.5636 10.5636 10.6721 10.6721 11.0192 11.0192 11.1145 11.1145 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 0.1159 0.1159 0.0000 0.0000 0.0000 0.0000 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 7.8166 ev ! total energy = -722.44865691 Ry Harris-Foulkes estimate = -722.44865692 Ry estimated scf accuracy < 6.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -258.40588132 Ry hartree contribution = 176.46130001 Ry xc contribution = -211.91904788 Ry ewald contribution = -428.58488711 Ry smearing contrib. (-TS) = -0.00014061 Ry convergence has been achieved in 11 iterations Writing output data file Bi2Te5Pb2.save init_run : 2.91s CPU 3.13s WALL ( 1 calls) electrons : 92.08s CPU 95.68s WALL ( 1 calls) Called by init_run: wfcinit : 1.93s CPU 1.98s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 76.32s CPU 77.02s WALL ( 12 calls) sum_band : 12.88s CPU 14.35s WALL ( 12 calls) v_of_rho : 0.18s CPU 0.18s WALL ( 12 calls) v_h : 0.01s CPU 0.02s WALL ( 12 calls) v_xc : 0.18s CPU 0.17s WALL ( 12 calls) newd : 2.59s CPU 4.09s WALL ( 12 calls) mix_rho : 0.10s CPU 0.11s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.15s WALL ( 300 calls) cegterg : 73.99s CPU 74.62s WALL ( 144 calls) Called by sum_band: sum_band:bec : 1.54s CPU 1.53s WALL ( 144 calls) addusdens : 1.67s CPU 3.05s WALL ( 12 calls) Called by *egterg: h_psi : 47.43s CPU 48.04s WALL ( 616 calls) s_psi : 2.91s CPU 2.91s WALL ( 616 calls) g_psi : 0.07s CPU 0.05s WALL ( 460 calls) cdiaghg : 18.07s CPU 18.14s WALL ( 592 calls) cegterg:over : 3.02s CPU 2.99s WALL ( 460 calls) cegterg:upda : 1.76s CPU 1.73s WALL ( 460 calls) cegterg:last : 0.76s CPU 0.78s WALL ( 151 calls) cdiaghg:chol : 0.72s CPU 0.72s WALL ( 592 calls) cdiaghg:inve : 0.53s CPU 0.57s WALL ( 592 calls) cdiaghg:para : 1.23s CPU 1.28s WALL ( 1184 calls) Called by h_psi: h_psi:vloc : 40.80s CPU 41.43s WALL ( 616 calls) h_psi:vnl : 6.53s CPU 6.54s WALL ( 616 calls) add_vuspsi : 3.30s CPU 3.33s WALL ( 616 calls) General routines calbec : 4.38s CPU 4.35s WALL ( 760 calls) fft : 0.56s CPU 0.54s WALL ( 366 calls) ffts : 0.06s CPU 0.07s WALL ( 96 calls) fftw : 46.46s CPU 47.00s WALL ( 196144 calls) interpolate : 0.19s CPU 0.19s WALL ( 96 calls) Parallel routines fft_scatter : 32.60s CPU 33.20s WALL ( 196606 calls) PWSCF : 1m41.95s CPU 1m48.18s WALL This run was terminated on: 23:27:25 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=