Program PWSCF v.5.4.0 starts on 22Mar2017 at 8:36: 4 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 59 34 9 2262 990 145 Max 61 35 10 2267 1006 150 Sum 4255 2455 673 163071 71965 10511 bravais-lattice index = 14 lattice parameter (alat) = 13.7761 a.u. unit-cell volume = 1655.4246 (a.u.)^3 number of atoms/cell = 15 number of atomic types = 3 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)= 13.776102 celldm(2)= 1.000000 celldm(3)= 0.731139 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 0.731139 ) 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 1.367730 ) 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 Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) O 6.00 15.99940 O( 1.00) Sr 10.00 87.62000 Sr( 1.00) 12 Sym. Ops. (no 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 inv. 180 deg rotation - cart. axis [0,0,1] 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 [0,1,0] 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. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 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. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 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 [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 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 [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 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_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2'-3C2' 2 5 -6 -2 6 -5 180 deg rotation - cart. axis [1,0,0] 2S3 9 10 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -9 -10 inv. 60 deg rotation - cryst. axis [0,0,1] E 3s_v-3s_v 7 -7 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 8 -8 -12 -11 11 12 inv. 180 deg rotation - cart. axis [0,1,0] 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 = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2735460), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5470919), wk = 0.0250000 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2886751 0.2735460), wk = 0.1500000 k( 6) = ( 0.0000000 0.2886751 0.5470919), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5773503 0.2735460), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5773503 0.5470919), wk = 0.0750000 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.4330127 0.2735460), wk = 0.1500000 k( 12) = ( 0.2500000 0.4330127 0.5470919), wk = 0.1500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.1500000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0750000 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.2500000 0.2000000), wk = 0.1500000 k( 12) = ( 0.2500000 0.2500000 0.4000000), wk = 0.1500000 Dense grid: 163071 G-vectors FFT dimensions: ( 80, 80, 60) Smooth grid: 71965 G-vectors FFT dimensions: ( 64, 64, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.46 Mb ( 258, 116) NL pseudopotentials 0.53 Mb ( 129, 270) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2267) G-vector shells 0.01 Mb ( 1126) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.83 Mb ( 258, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 0.96 Mb ( 270, 2, 116) Arrays for rho mixing 0.78 Mb ( 6400, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 95.97509, renormalised to 96.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 5.6 secs per-process dynamical memory: 9.0 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.9 total cpu time spent up to now is 15.0 secs total energy = -535.32056169 Ry Harris-Foulkes estimate = -539.56817553 Ry estimated scf accuracy < 5.54158118 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.77E-03, avg # of iterations = 4.6 total cpu time spent up to now is 26.3 secs total energy = -534.86423758 Ry Harris-Foulkes estimate = -541.97832039 Ry estimated scf accuracy < 18.92947556 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.77E-03, avg # of iterations = 4.2 total cpu time spent up to now is 36.3 secs total energy = -538.40385878 Ry Harris-Foulkes estimate = -538.75337951 Ry estimated scf accuracy < 1.04124828 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-03, avg # of iterations = 2.0 total cpu time spent up to now is 42.9 secs total energy = -538.38918898 Ry Harris-Foulkes estimate = -538.47704727 Ry estimated scf accuracy < 0.24249733 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-04, avg # of iterations = 4.5 total cpu time spent up to now is 54.0 secs total energy = -538.48216924 Ry Harris-Foulkes estimate = -538.55002586 Ry estimated scf accuracy < 0.11503727 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-04, avg # of iterations = 4.8 total cpu time spent up to now is 63.8 secs total energy = -538.51052093 Ry Harris-Foulkes estimate = -538.53860388 Ry estimated scf accuracy < 0.06250090 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.51E-05, avg # of iterations = 3.9 total cpu time spent up to now is 71.4 secs total energy = -538.52371376 Ry Harris-Foulkes estimate = -538.52395858 Ry estimated scf accuracy < 0.00055559 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged ethr = 5.79E-07, avg # of iterations = 8.8 total cpu time spent up to now is 86.5 secs total energy = -538.52468525 Ry Harris-Foulkes estimate = -538.52475959 Ry estimated scf accuracy < 0.00031439 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-07, avg # of iterations = 3.2 total cpu time spent up to now is 93.5 secs total energy = -538.52465812 Ry Harris-Foulkes estimate = -538.52469757 Ry estimated scf accuracy < 0.00010271 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-07, avg # of iterations = 3.0 total cpu time spent up to now is 101.6 secs total energy = -538.52469910 Ry Harris-Foulkes estimate = -538.52470450 Ry estimated scf accuracy < 0.00001840 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-08, avg # of iterations = 2.7 total cpu time spent up to now is 108.2 secs total energy = -538.52469882 Ry Harris-Foulkes estimate = -538.52470083 Ry estimated scf accuracy < 0.00000416 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-09, avg # of iterations = 3.8 total cpu time spent up to now is 118.9 secs total energy = -538.52470079 Ry Harris-Foulkes estimate = -538.52470127 Ry estimated scf accuracy < 0.00000137 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-09, avg # of iterations = 1.2 total cpu time spent up to now is 125.1 secs total energy = -538.52470078 Ry Harris-Foulkes estimate = -538.52470089 Ry estimated scf accuracy < 0.00000025 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-10, avg # of iterations = 4.2 total cpu time spent up to now is 135.2 secs total energy = -538.52470096 Ry Harris-Foulkes estimate = -538.52470100 Ry estimated scf accuracy < 0.00000014 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-10, avg # of iterations = 1.0 total cpu time spent up to now is 141.1 secs total energy = -538.52470095 Ry Harris-Foulkes estimate = -538.52470097 Ry estimated scf accuracy < 0.00000005 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-11, avg # of iterations = 3.1 total cpu time spent up to now is 149.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9009 PWs) bands (ev): -27.8118 -27.8118 -27.7912 -27.7912 -27.7912 -27.7912 -14.4648 -14.4648 -13.6703 -13.6703 -13.6588 -13.6588 -12.4695 -12.4695 -12.3747 -12.3747 -11.9548 -11.9548 -11.3671 -11.3671 -10.9105 -10.9105 -10.8929 -10.8929 -10.5673 -10.5673 -10.3491 -10.3491 -10.2722 -10.2722 -9.5436 -9.5436 -9.5156 -9.5156 -9.4364 -9.4364 -9.3031 -9.3031 -9.1486 -9.1486 -9.0600 -9.0600 -3.4535 -3.4535 -3.4445 -3.4445 -0.9859 -0.9859 -0.9547 -0.9547 -0.1215 -0.1215 0.5994 0.5994 0.9123 0.9123 0.9288 0.9288 1.7970 1.7970 1.7979 1.7979 2.2119 2.2119 2.2133 2.2133 2.8942 2.8942 2.9162 2.9162 3.1107 3.1107 3.1173 3.1173 3.2940 3.2940 3.3193 3.3193 3.4960 3.4960 3.5257 3.5257 3.7379 3.7379 3.8464 3.8464 4.6545 4.6545 4.6596 4.6596 5.5248 5.5248 5.5965 5.5965 5.5967 5.5967 7.3723 7.3723 9.1310 9.1310 9.9422 9.9422 9.9438 9.9438 10.8937 10.8937 10.9800 10.9800 11.7123 11.7123 11.7630 11.7630 11.7782 11.7794 11.7844 11.7844 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 0.2735 ( 8956 PWs) bands (ev): -27.8114 -27.8114 -27.7909 -27.7909 -27.7909 -27.7909 -14.4888 -14.4888 -13.6807 -13.6687 -13.6649 -13.6649 -12.4511 -12.4201 -12.3341 -12.3341 -11.9283 -11.9283 -11.3262 -11.3262 -11.0803 -11.0551 -11.0551 -11.0302 -10.5673 -10.5673 -10.3621 -10.3621 -10.2361 -10.1754 -9.5529 -9.5529 -9.4736 -9.4736 -9.4372 -9.4253 -9.2651 -9.2209 -9.1683 -9.1683 -9.0120 -9.0120 -3.3215 -3.3215 -3.3105 -3.3098 -0.9801 -0.9801 -0.7617 -0.7617 -0.0803 -0.0803 0.7035 0.7035 0.8729 0.8794 0.8794 0.9032 1.6807 1.6890 1.6890 1.7029 2.2535 2.2597 2.2597 2.2606 2.9002 2.9002 2.9138 2.9192 3.1129 3.1157 3.1277 3.1277 3.3826 3.3826 3.4865 3.4865 3.5055 3.5055 3.5133 3.5218 3.5803 3.5803 3.8945 3.8945 4.4971 4.4979 4.4979 4.4988 4.7469 4.7469 5.0423 5.0492 5.0492 5.0529 7.9190 7.9190 9.2479 9.2479 10.2454 10.2605 10.2688 10.2688 10.7492 10.7492 11.0431 11.0431 11.3296 11.3296 11.8467 11.8746 11.8871 11.8871 11.9769 12.0242 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 0.5471 ( 8968 PWs) bands (ev): -27.8108 -27.8108 -27.7904 -27.7904 -27.7904 -27.7904 -14.5268 -14.5268 -13.6884 -13.6812 -13.6773 -13.6773 -12.3615 -12.3382 -12.2302 -12.2302 -11.8739 -11.8739 -11.3321 -11.3189 -11.3189 -11.3040 -11.2759 -11.2759 -10.5520 -10.5520 -10.3957 -10.3957 -10.1284 -10.0999 -9.5625 -9.5625 -9.4269 -9.4182 -9.3969 -9.3969 -9.2014 -9.2014 -9.1697 -9.1429 -8.9483 -8.9483 -3.0974 -3.0974 -3.0829 -3.0820 -1.0117 -1.0117 -0.5218 -0.5218 0.1449 0.1449 0.6873 0.6953 0.6953 0.7002 1.1566 1.1566 1.8654 1.8667 1.8681 1.8681 2.2807 2.2830 2.2858 2.2858 2.4661 2.4661 2.7725 2.7725 2.7993 2.8091 3.3841 3.3841 3.3984 3.4030 3.4522 3.4522 3.5585 3.5602 3.5720 3.5720 3.5992 3.5992 3.9565 3.9565 3.9795 3.9795 4.2154 4.2154 4.2333 4.2361 4.2389 4.2401 4.2626 4.2626 8.5398 8.5398 9.3070 9.3070 10.4174 10.4174 10.5995 10.6075 10.6420 10.6420 11.1731 11.1731 11.4029 11.4029 12.0243 12.0350 12.0563 12.0563 12.1234 12.1234 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 0.2887-0.0000 ( 9008 PWs) bands (ev): -27.8083 -27.8083 -27.7935 -27.7935 -27.7925 -27.7925 -14.4671 -14.4671 -13.6676 -13.6672 -13.6578 -13.6575 -12.4429 -12.4233 -12.3743 -12.3475 -12.0404 -12.0322 -11.3094 -11.3066 -10.9889 -10.9742 -10.9412 -10.9306 -10.5165 -10.5155 -10.3472 -10.3288 -10.2723 -10.2541 -9.5348 -9.5189 -9.4903 -9.4761 -9.4046 -9.3675 -9.2992 -9.2938 -9.1948 -9.1882 -9.1079 -9.1013 -3.4605 -3.4576 -3.4507 -3.4478 -1.0329 -1.0328 -0.9307 -0.9307 -0.0005 -0.0002 0.6876 0.6880 0.8342 0.8446 0.8985 0.9099 1.6820 1.6822 1.7520 1.7522 2.1761 2.1825 2.2021 2.2077 2.7583 2.7589 2.9113 2.9119 3.1149 3.1158 3.1456 3.1471 3.1846 3.1849 3.3898 3.3955 3.5166 3.5290 3.6376 3.6470 3.7667 3.7668 3.9823 3.9823 4.5664 4.5693 4.6115 4.6143 5.5258 5.5260 5.5835 5.5842 5.6034 5.6040 7.7981 7.7989 9.1177 9.1187 9.7049 9.7058 9.8801 9.8833 10.8318 10.8335 10.9659 10.9668 11.1777 11.1786 11.4072 11.4082 11.8088 11.8105 11.8440 11.8441 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 0.2887 0.2735 ( 8987 PWs) bands (ev): -27.8079 -27.8079 -27.7932 -27.7932 -27.7921 -27.7921 -14.4836 -14.4829 -13.6850 -13.6772 -13.6715 -13.6682 -12.4123 -12.3815 -12.3323 -12.3039 -12.0187 -12.0093 -11.2898 -11.2874 -11.1071 -11.0876 -11.0659 -11.0318 -10.5376 -10.5156 -10.3637 -10.3402 -10.2539 -10.1989 -9.5331 -9.5180 -9.4645 -9.4507 -9.4022 -9.3658 -9.2680 -9.2255 -9.2040 -9.1944 -9.0635 -9.0579 -3.3267 -3.3244 -3.3144 -3.3111 -0.9474 -0.9473 -0.8193 -0.8164 0.0234 0.0245 0.7071 0.7189 0.8375 0.8504 0.8946 0.9070 1.6592 1.6658 1.6753 1.6836 2.1945 2.2004 2.2351 2.2395 2.8391 2.8417 2.8648 2.8691 2.9909 2.9919 3.1270 3.1320 3.3776 3.3800 3.4988 3.5224 3.5496 3.5523 3.5741 3.5848 3.6290 3.6387 4.0029 4.0034 4.4215 4.4219 4.4545 4.4556 4.8368 4.8379 5.0267 5.0316 5.0396 5.0448 8.2481 8.2488 9.2611 9.2622 10.0158 10.0217 10.1869 10.1916 10.7871 10.7959 10.9966 11.0092 11.1285 11.1388 11.5425 11.5431 11.7770 11.7867 11.9520 11.9548 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 0.2887 0.5471 ( 9005 PWs) bands (ev): -27.8073 -27.8073 -27.7927 -27.7927 -27.7916 -27.7916 -14.5099 -14.5095 -13.7088 -13.7052 -13.6903 -13.6871 -12.3238 -12.3004 -12.2301 -12.2055 -11.9613 -11.9514 -11.3544 -11.3468 -11.3289 -11.3187 -11.1953 -11.1877 -10.5262 -10.4993 -10.3972 -10.3625 -10.1848 -10.1525 -9.5244 -9.5020 -9.4240 -9.4050 -9.3670 -9.3470 -9.2277 -9.2186 -9.1865 -9.1592 -9.0090 -9.0078 -3.1021 -3.1013 -3.0860 -3.0839 -0.9727 -0.9726 -0.5107 -0.5090 0.0608 0.0640 0.7108 0.7225 0.7571 0.7637 1.2332 1.2335 1.8343 1.8363 1.8515 1.8550 2.1843 2.1912 2.2468 2.2482 2.4635 2.4681 2.7316 2.7350 2.7698 2.7733 3.2990 3.3144 3.3641 3.3824 3.4806 3.4831 3.5684 3.5772 3.5951 3.6047 3.6112 3.6170 3.9521 3.9559 4.0138 4.0145 4.1858 4.2053 4.2326 4.2513 4.2640 4.2665 4.3138 4.3186 8.7126 8.7136 9.3075 9.3084 10.4052 10.4151 10.5632 10.5784 10.7460 10.7503 11.1842 11.1864 11.3733 11.3886 11.5630 11.5762 11.8284 11.8312 12.2268 12.2334 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 = 0.0000-0.5774 0.0000 ( 8966 PWs) bands (ev): -27.8004 -27.8004 -27.8004 -27.8004 -27.7935 -27.7935 -14.4694 -14.4694 -13.6646 -13.6646 -13.6562 -13.6562 -12.3998 -12.3998 -12.3026 -12.3026 -12.1596 -12.1596 -11.1906 -11.1906 -11.1167 -11.1167 -10.9657 -10.9657 -10.4229 -10.4229 -10.3840 -10.3840 -10.2472 -10.2472 -9.4726 -9.4726 -9.4696 -9.4696 -9.3339 -9.3339 -9.2683 -9.2683 -9.2413 -9.2413 -9.1834 -9.1834 -3.4668 -3.4668 -3.4486 -3.4486 -1.0925 -1.0925 -0.9020 -0.9020 0.1969 0.1969 0.6590 0.6590 0.8065 0.8065 0.8987 0.8987 1.5424 1.5424 1.7102 1.7102 2.1653 2.1653 2.2054 2.2054 2.6270 2.6270 3.0032 3.0032 3.0057 3.0057 3.1166 3.1166 3.1817 3.1817 3.4682 3.4682 3.5344 3.5344 3.7348 3.7348 3.7939 3.7939 4.2350 4.2350 4.3530 4.3530 4.5756 4.5756 5.5371 5.5371 5.5625 5.5625 5.6098 5.6098 8.4025 8.4025 9.0771 9.0771 9.2752 9.2752 9.8916 9.8916 10.7185 10.7185 10.8862 10.8862 10.9568 10.9568 11.2901 11.2901 11.8265 11.8265 11.8836 11.8836 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 = 0.0000-0.5774 0.2735 ( 9002 PWs) bands (ev): -27.8000 -27.8000 -27.8000 -27.8000 -27.7932 -27.7932 -14.4784 -14.4769 -13.6904 -13.6866 -13.6769 -13.6705 -12.3679 -12.3519 -12.2478 -12.2415 -12.1595 -12.1515 -11.2292 -11.2290 -11.1625 -11.1472 -11.0659 -11.0311 -10.4771 -10.4242 -10.3927 -10.3650 -10.2476 -10.2439 -9.4772 -9.4717 -9.4686 -9.4374 -9.3614 -9.3193 -9.2709 -9.2366 -9.2037 -9.1951 -9.1483 -9.1438 -3.3328 -3.3312 -3.3128 -3.3085 -0.9141 -0.9141 -0.8813 -0.8754 0.1575 0.1602 0.7060 0.7101 0.7739 0.7776 0.9207 0.9409 1.6261 1.6322 1.6701 1.6743 2.1753 2.1793 2.1821 2.1922 2.7546 2.7572 2.7930 2.8080 2.9173 2.9190 3.2360 3.2362 3.3050 3.3115 3.5167 3.5222 3.5357 3.5395 3.6414 3.6611 3.7188 3.7204 4.1831 4.1854 4.2564 4.2587 4.4186 4.4200 4.9560 4.9642 4.9650 4.9677 5.0306 5.0357 8.7202 8.7224 9.2268 9.2295 9.6861 9.6922 10.1637 10.1650 10.7586 10.7615 10.8590 10.8627 11.1214 11.1249 11.4106 11.4142 11.6701 11.6784 11.9677 11.9701 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 = 0.0000-0.5774 0.5471 ( 9044 PWs) bands (ev): -27.7995 -27.7995 -27.7995 -27.7995 -27.7927 -27.7927 -14.4920 -14.4911 -13.7337 -13.7320 -13.6995 -13.6952 -12.2730 -12.2654 -12.1557 -12.1508 -12.0956 -12.0951 -11.3527 -11.3477 -11.3345 -11.3340 -11.1361 -11.1308 -10.4831 -10.4409 -10.3524 -10.3478 -10.2518 -10.2445 -9.4625 -9.4536 -9.4246 -9.3977 -9.3262 -9.3091 -9.2274 -9.2134 -9.1711 -9.1674 -9.1216 -9.1107 -3.1078 -3.1067 -3.0870 -3.0837 -0.9331 -0.9331 -0.5075 -0.5033 -0.0032 0.0009 0.7269 0.7416 0.8341 0.8395 1.3060 1.3063 1.8181 1.8189 1.8232 1.8319 2.0763 2.0905 2.2029 2.2078 2.4628 2.4694 2.6778 2.6851 2.7267 2.7286 3.2799 3.2866 3.3791 3.3866 3.5256 3.5280 3.5369 3.5412 3.5915 3.5966 3.6391 3.6392 3.9555 3.9560 4.0482 4.0501 4.1474 4.1498 4.2388 4.2409 4.2950 4.2971 4.3802 4.3803 8.9232 8.9261 9.3040 9.3052 10.2706 10.2763 10.5160 10.5176 11.0582 11.0634 11.1292 11.1348 11.3448 11.3510 11.5231 11.5387 11.6286 11.6347 12.0651 12.0862 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 = 0.2500 0.4330-0.0000 ( 8985 PWs) bands (ev): -27.8027 -27.8027 -27.7958 -27.7958 -27.7958 -27.7958 -14.4695 -14.4695 -13.6644 -13.6644 -13.6564 -13.6564 -12.3785 -12.3785 -12.3319 -12.3319 -12.1525 -12.1525 -11.2088 -11.2088 -11.0666 -11.0666 -11.0008 -11.0008 -10.4350 -10.4350 -10.3385 -10.3385 -10.2774 -10.2774 -9.4965 -9.4965 -9.4224 -9.4224 -9.3505 -9.3505 -9.2807 -9.2807 -9.2447 -9.2447 -9.1737 -9.1737 -3.4617 -3.4617 -3.4521 -3.4521 -1.0993 -1.0993 -0.9018 -0.9018 0.2006 0.2006 0.7399 0.7399 0.7928 0.7928 0.8220 0.8220 1.5899 1.5899 1.6637 1.6637 2.1740 2.1740 2.1860 2.1860 2.7665 2.7665 2.8340 2.8340 3.0106 3.0106 3.1364 3.1364 3.1659 3.1659 3.5148 3.5148 3.5732 3.5732 3.6959 3.6959 3.7909 3.7909 4.1927 4.1927 4.4671 4.4671 4.5035 4.5035 5.5369 5.5369 5.5650 5.5650 5.6077 5.6077 8.3198 8.3198 9.1000 9.1000 9.5712 9.5712 9.6522 9.6522 10.7423 10.7423 10.7910 10.7910 10.9659 10.9659 11.5466 11.5466 11.7705 11.7705 11.8446 11.8446 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 = 0.2500 0.4330 0.2735 ( 9021 PWs) bands (ev): -27.8023 -27.8023 -27.7955 -27.7955 -27.7955 -27.7955 -14.4781 -14.4773 -13.6888 -13.6838 -13.6762 -13.6756 -12.3387 -12.3299 -12.2871 -12.2842 -12.1442 -12.1377 -11.2326 -11.2317 -11.1540 -11.1449 -11.0609 -11.0402 -10.4765 -10.4352 -10.3596 -10.3595 -10.2743 -10.2457 -9.4908 -9.4907 -9.4366 -9.4028 -9.3563 -9.3514 -9.2691 -9.2489 -9.2127 -9.2052 -9.1348 -9.1336 -3.3273 -3.3267 -3.3167 -3.3123 -0.9144 -0.9144 -0.8849 -0.8823 0.1568 0.1584 0.7158 0.7330 0.8019 0.8141 0.8881 0.8939 1.6389 1.6449 1.6464 1.6525 2.1647 2.1708 2.1930 2.2015 2.7668 2.7713 2.7868 2.7957 2.9883 2.9938 3.1278 3.1307 3.2931 3.2935 3.5535 3.5575 3.5940 3.5960 3.6376 3.6455 3.6840 3.6923 4.1515 4.1517 4.3286 4.3287 4.3816 4.3827 4.9323 4.9342 5.0028 5.0073 5.0161 5.0220 8.6684 8.6685 9.2582 9.2600 9.8590 9.8664 9.9999 10.0059 10.7922 10.7949 10.9286 10.9332 10.9772 10.9870 11.5387 11.5403 11.6862 11.6906 11.9764 11.9806 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 = 0.2500 0.4330 0.5471 ( 9035 PWs) bands (ev): -27.8018 -27.8018 -27.7950 -27.7950 -27.7949 -27.7949 -14.4918 -14.4914 -13.7252 -13.7234 -13.7067 -13.7052 -12.2509 -12.2442 -12.1942 -12.1932 -12.0789 -12.0755 -11.3519 -11.3457 -11.3353 -11.3294 -11.1386 -11.1349 -10.4690 -10.4369 -10.3697 -10.3433 -10.2659 -10.2352 -9.4662 -9.4611 -9.3999 -9.3753 -9.3334 -9.3279 -9.2341 -9.2133 -9.2003 -9.1734 -9.1007 -9.0986 -3.1048 -3.1044 -3.0894 -3.0862 -0.9331 -0.9330 -0.5082 -0.5062 -0.0074 -0.0059 0.7709 0.7759 0.8094 0.8127 1.3072 1.3075 1.8002 1.8035 1.8225 1.8297 2.1062 2.1185 2.1846 2.1917 2.4560 2.4603 2.6856 2.6903 2.7174 2.7175 3.3217 3.3235 3.3594 3.3619 3.5368 3.5394 3.5494 3.5500 3.5833 3.5837 3.6195 3.6196 3.9673 3.9710 4.0289 4.0293 4.1930 4.1945 4.2060 4.2081 4.2814 4.2827 4.3889 4.3893 8.9215 8.9223 9.3070 9.3074 10.3230 10.3288 10.4289 10.4320 11.0702 11.0772 11.1842 11.1916 11.4322 11.4458 11.4525 11.4543 11.5867 11.5886 12.0854 12.0944 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 5.9950 ev ! total energy = -538.52470097 Ry Harris-Foulkes estimate = -538.52470097 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -193.68405985 Ry hartree contribution = 145.94513564 Ry xc contribution = -142.71029706 Ry ewald contribution = -348.07547969 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file SrGeO3.save init_run : 6.70s CPU 3.61s WALL ( 1 calls) electrons : 214.89s CPU 143.68s WALL ( 1 calls) Called by init_run: wfcinit : 5.34s CPU 2.80s WALL ( 1 calls) potinit : 0.22s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 178.06s CPU 124.06s WALL ( 16 calls) sum_band : 32.02s CPU 16.95s WALL ( 16 calls) v_of_rho : 0.31s CPU 0.16s WALL ( 17 calls) v_h : 0.04s CPU 0.02s WALL ( 17 calls) v_xc : 0.27s CPU 0.13s WALL ( 17 calls) newd : 4.21s CPU 2.34s WALL ( 17 calls) mix_rho : 0.30s CPU 0.15s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.33s CPU 0.16s WALL ( 396 calls) cegterg : 175.25s CPU 122.59s WALL ( 192 calls) Called by sum_band: sum_band:bec : 3.29s CPU 1.66s WALL ( 192 calls) addusdens : 1.54s CPU 0.97s WALL ( 16 calls) Called by *egterg: h_psi : 114.46s CPU 71.02s WALL ( 944 calls) s_psi : 5.76s CPU 3.63s WALL ( 944 calls) g_psi : 0.09s CPU 0.06s WALL ( 740 calls) cdiaghg : 44.30s CPU 39.11s WALL ( 932 calls) cegterg:over : 5.66s CPU 4.73s WALL ( 740 calls) cegterg:upda : 4.02s CPU 2.88s WALL ( 740 calls) cegterg:last : 0.99s CPU 0.97s WALL ( 198 calls) cdiaghg:chol : 1.62s CPU 1.46s WALL ( 932 calls) cdiaghg:inve : 1.18s CPU 1.09s WALL ( 932 calls) cdiaghg:para : 3.07s CPU 2.74s WALL ( 1864 calls) Called by h_psi: h_psi:vloc : 100.58s CPU 62.29s WALL ( 944 calls) h_psi:vnl : 13.73s CPU 8.64s WALL ( 944 calls) add_vuspsi : 7.29s CPU 4.48s WALL ( 944 calls) General routines calbec : 9.58s CPU 5.76s WALL ( 1136 calls) fft : 1.08s CPU 0.57s WALL ( 511 calls) ffts : 0.13s CPU 0.08s WALL ( 132 calls) fftw : 119.18s CPU 71.77s WALL ( 293020 calls) interpolate : 0.34s CPU 0.18s WALL ( 132 calls) Parallel routines fft_scatter : 99.10s CPU 60.25s WALL ( 293663 calls) PWSCF : 3m47.94s CPU 2m34.38s WALL This run was terminated on: 8:38:38 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=