Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 15:12:26 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 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 59 58 15 2536 2482 352 Max 60 59 16 2539 2499 357 Sum 4255 4195 1147 182639 179399 25605 bravais-lattice index = 14 lattice parameter (alat) = 13.7909 a.u. unit-cell volume = 1854.6586 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 114.00 number of Kohn-Sham states= 136 kinetic-energy cutoff = 80.0000 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)= 13.790912 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 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. # 2 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 PseudoPot. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Te 6.00 127.60000 Te( 1.00) Cs 9.00 132.90550 Cs( 1.00) 12 Sym. Ops., with inversion, found (10 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( -0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 1.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( -0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] 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 [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 182639 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 179399 G-vectors FFT dimensions: ( 80, 80, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.33 Mb ( 642, 136) NL pseudopotentials 2.10 Mb ( 321, 428) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 2537) G-vector shells 0.01 Mb ( 805) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.33 Mb ( 642, 544) Each subspace H/S matrix 0.12 Mb ( 90, 90) Each matrix 1.78 Mb ( 428, 2, 136) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 113.92274, renormalised to 114.00000 Starting wfc are 148 randomized atomic wfcs total cpu time spent up to now is 7.1 secs per-process dynamical memory: 122.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 total cpu time spent up to now is 22.4 secs total energy = -578.53647797 Ry Harris-Foulkes estimate = -583.00637553 Ry estimated scf accuracy < 5.88549596 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.16E-03, avg # of iterations = 3.7 total cpu time spent up to now is 41.8 secs total energy = -580.27305545 Ry Harris-Foulkes estimate = -583.57810335 Ry estimated scf accuracy < 6.94102421 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.16E-03, avg # of iterations = 1.1 total cpu time spent up to now is 53.4 secs total energy = -580.39211121 Ry Harris-Foulkes estimate = -580.91224754 Ry estimated scf accuracy < 0.86914977 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.62E-04, avg # of iterations = 5.2 total cpu time spent up to now is 76.8 secs total energy = -581.65292106 Ry Harris-Foulkes estimate = -582.11807012 Ry estimated scf accuracy < 1.71761135 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.62E-04, avg # of iterations = 1.0 total cpu time spent up to now is 88.2 secs total energy = -581.47958414 Ry Harris-Foulkes estimate = -581.69265078 Ry estimated scf accuracy < 0.76736041 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.73E-04, avg # of iterations = 3.0 total cpu time spent up to now is 103.5 secs total energy = -581.62190043 Ry Harris-Foulkes estimate = -581.62419118 Ry estimated scf accuracy < 0.03897435 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-05, avg # of iterations = 11.6 total cpu time spent up to now is 129.3 secs total energy = -581.62089337 Ry Harris-Foulkes estimate = -581.62777530 Ry estimated scf accuracy < 0.02917058 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-05, avg # of iterations = 1.2 total cpu time spent up to now is 141.0 secs total energy = -581.61862971 Ry Harris-Foulkes estimate = -581.62167214 Ry estimated scf accuracy < 0.01351004 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-05, avg # of iterations = 3.8 total cpu time spent up to now is 156.8 secs total energy = -581.62067971 Ry Harris-Foulkes estimate = -581.62103752 Ry estimated scf accuracy < 0.00139357 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-06, avg # of iterations = 7.8 total cpu time spent up to now is 175.3 secs total energy = -581.62089387 Ry Harris-Foulkes estimate = -581.62090923 Ry estimated scf accuracy < 0.00035916 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-07, avg # of iterations = 3.6 total cpu time spent up to now is 190.1 secs total energy = -581.62091241 Ry Harris-Foulkes estimate = -581.62094360 Ry estimated scf accuracy < 0.00021660 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-07, avg # of iterations = 1.2 total cpu time spent up to now is 201.7 secs total energy = -581.62087351 Ry Harris-Foulkes estimate = -581.62091779 Ry estimated scf accuracy < 0.00013752 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-07, avg # of iterations = 3.5 total cpu time spent up to now is 217.3 secs total energy = -581.62089518 Ry Harris-Foulkes estimate = -581.62089811 Ry estimated scf accuracy < 0.00000980 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.59E-09, avg # of iterations = 5.1 total cpu time spent up to now is 237.5 secs total energy = -581.62090192 Ry Harris-Foulkes estimate = -581.62090197 Ry estimated scf accuracy < 0.00000021 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-10, avg # of iterations = 4.7 total cpu time spent up to now is 256.0 secs total energy = -581.62090208 Ry Harris-Foulkes estimate = -581.62090205 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-11, avg # of iterations = 3.8 total cpu time spent up to now is 275.8 secs total energy = -581.62090206 Ry Harris-Foulkes estimate = -581.62090209 Ry estimated scf accuracy < 0.00000014 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-11, avg # of iterations = 1.2 total cpu time spent up to now is 287.5 secs total energy = -581.62090203 Ry Harris-Foulkes estimate = -581.62090206 Ry estimated scf accuracy < 0.00000006 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-11, avg # of iterations = 4.0 total cpu time spent up to now is 307.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22227 PWs) bands (ev): -14.4287 -14.4287 -12.4439 -12.4439 -12.4431 -12.4431 -12.4431 -12.4431 -11.9197 -11.9197 -11.9197 -11.9197 -11.8561 -11.8561 -11.8449 -11.8449 -11.8364 -11.8364 -11.8364 -11.8364 -11.5001 -11.5001 -11.4442 -11.4442 -10.5111 -10.5111 -10.5111 -10.5111 -4.6153 -4.6153 -4.6153 -4.6153 -4.6132 -4.6132 -1.5177 -1.5177 -1.2748 -1.2748 -1.2748 -1.2748 -0.8311 -0.8311 -0.5439 -0.5439 -0.3481 -0.3481 -0.3481 -0.3481 -0.0476 -0.0476 -0.0304 -0.0304 0.6472 0.6472 0.6472 0.6472 1.2966 1.2966 1.2966 1.2966 1.3146 1.3146 2.9950 2.9950 3.2413 3.2413 3.2413 3.2413 3.3233 3.3233 3.3233 3.3233 3.3976 3.3976 3.4726 3.4726 3.4726 3.4726 3.4798 3.4798 4.2972 4.2972 4.2972 4.2972 4.6595 4.6595 4.6716 4.6716 4.6716 4.6716 4.6838 4.6838 4.6928 4.6928 4.6928 4.6928 4.6937 4.6937 4.6945 4.6945 4.6945 4.6945 4.8178 4.8178 4.8179 4.8179 5.2890 5.2890 5.2890 5.2890 5.2943 5.2943 5.5541 5.5541 10.4353 10.4353 10.4353 10.4353 10.4521 10.4521 10.9184 10.9184 10.9184 10.9184 12.6698 12.6698 12.6698 12.6698 12.8476 12.8476 12.9212 12.9212 13.2722 13.2778 13.2778 13.2808 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 22433 PWs) bands (ev): -14.3026 -14.3026 -13.0048 -13.0048 -12.5964 -12.5964 -12.5838 -12.5838 -11.9065 -11.9065 -11.8911 -11.8911 -11.8433 -11.8433 -11.5918 -11.5918 -11.5697 -11.5697 -11.5315 -11.5315 -11.4500 -11.4500 -11.2808 -11.2808 -10.6403 -10.6403 -10.6356 -10.6356 -4.8760 -4.8760 -4.8555 -4.8555 -4.6492 -4.6492 -1.3843 -1.3843 -1.1313 -1.1313 -1.0416 -1.0416 -0.8894 -0.8894 -0.5399 -0.5399 -0.4380 -0.4380 -0.0689 -0.0689 -0.0650 -0.0650 0.4443 0.4443 0.6755 0.6755 0.7249 0.7249 1.2615 1.2615 1.4451 1.4451 1.5161 1.5161 2.4186 2.4186 2.4352 2.4352 2.9788 2.9788 3.1551 3.1551 3.2049 3.2049 3.2472 3.2472 3.4467 3.4467 3.6932 3.6932 3.7269 3.7269 4.2366 4.2366 4.2655 4.2655 4.2804 4.2804 4.4716 4.4716 4.5191 4.5191 4.6322 4.6322 4.6569 4.6569 4.7043 4.7043 4.7568 4.7568 4.8470 4.8470 4.8639 4.8639 4.9302 4.9302 4.9353 4.9353 5.3134 5.3134 5.3187 5.3187 5.3773 5.3773 6.4628 6.4628 9.7222 9.7222 9.9242 9.9242 9.9634 9.9634 11.4572 11.4572 11.8576 11.8576 12.7244 12.7244 12.9458 12.9458 12.9874 12.9874 13.2814 13.2814 13.3774 13.3774 13.4477 13.4487 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 22454 PWs) bands (ev): -14.0937 -14.0937 -13.4444 -13.4444 -12.6940 -12.6940 -12.6766 -12.6766 -11.9107 -11.9107 -11.9059 -11.9059 -11.8450 -11.8450 -11.5060 -11.5060 -11.4291 -11.4291 -11.2341 -11.2341 -11.2331 -11.2331 -10.9957 -10.9957 -10.8819 -10.8819 -10.8642 -10.8642 -5.0930 -5.0930 -5.0581 -5.0581 -4.6854 -4.6854 -1.5119 -1.5119 -1.3605 -1.3605 -0.9226 -0.9226 -0.6879 -0.6879 -0.4275 -0.4275 -0.3813 -0.3813 0.5767 0.5767 0.6484 0.6484 0.7718 0.7718 0.9011 0.9011 0.9661 0.9661 1.1286 1.1286 1.1676 1.1676 1.3951 1.3951 1.6937 1.6937 1.7080 1.7080 2.8104 2.8104 3.1314 3.1314 3.3388 3.3388 3.3425 3.3425 3.3840 3.3840 3.3896 3.3896 3.4182 3.4182 4.0272 4.0272 4.3047 4.3047 4.3285 4.3285 4.3765 4.3765 4.3941 4.3941 4.5880 4.5880 4.6250 4.6250 4.6482 4.6482 4.8128 4.8128 4.8995 4.8995 4.9067 4.9067 4.9988 4.9988 5.0216 5.0216 5.4502 5.4502 5.4628 5.4628 5.4690 5.4690 7.6390 7.6390 8.6199 8.6199 9.7272 9.7272 9.7790 9.7790 11.5386 11.5386 12.2120 12.2120 12.9285 12.9285 13.1262 13.1262 13.3100 13.3100 13.4646 13.4646 13.7057 13.7057 13.8414 13.8414 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 22433 PWs) bands (ev): -14.3026 -14.3026 -13.0048 -13.0048 -12.5964 -12.5964 -12.5838 -12.5838 -11.9065 -11.9065 -11.8911 -11.8911 -11.8433 -11.8433 -11.5918 -11.5918 -11.5697 -11.5697 -11.5315 -11.5315 -11.4500 -11.4500 -11.2807 -11.2807 -10.6403 -10.6403 -10.6356 -10.6356 -4.8760 -4.8760 -4.8555 -4.8555 -4.6492 -4.6492 -1.3843 -1.3843 -1.1313 -1.1313 -1.0416 -1.0416 -0.8894 -0.8894 -0.5399 -0.5399 -0.4380 -0.4380 -0.0689 -0.0689 -0.0650 -0.0650 0.4443 0.4443 0.6755 0.6755 0.7249 0.7249 1.2615 1.2615 1.4451 1.4451 1.5161 1.5161 2.4186 2.4186 2.4352 2.4352 2.9788 2.9788 3.1551 3.1551 3.2049 3.2049 3.2472 3.2472 3.4467 3.4467 3.6932 3.6932 3.7269 3.7269 4.2366 4.2366 4.2655 4.2655 4.2804 4.2804 4.4716 4.4716 4.5191 4.5191 4.6322 4.6322 4.6569 4.6569 4.7043 4.7043 4.7568 4.7568 4.8470 4.8470 4.8639 4.8639 4.9302 4.9302 4.9353 4.9353 5.3134 5.3134 5.3187 5.3187 5.3773 5.3773 6.4629 6.4629 9.7222 9.7222 9.9242 9.9242 9.9634 9.9634 11.4572 11.4572 11.8576 11.8576 12.7244 12.7244 12.9458 12.9459 12.9874 12.9874 13.2814 13.2814 13.3774 13.3774 13.4482 13.4486 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 22468 PWs) bands (ev): -14.2545 -14.2545 -13.0430 -13.0430 -12.7078 -12.7078 -12.7048 -12.7048 -11.9213 -11.9213 -11.8775 -11.8775 -11.7121 -11.7121 -11.5428 -11.5428 -11.4874 -11.4874 -11.4750 -11.4750 -11.4462 -11.4462 -11.2638 -11.2638 -10.7567 -10.7567 -10.5872 -10.5872 -5.1274 -5.1274 -5.1220 -5.1220 -4.1935 -4.1935 -1.5846 -1.5846 -1.2071 -1.2071 -1.0604 -1.0604 -0.7194 -0.7194 -0.4891 -0.4891 -0.4373 -0.4373 0.0664 0.0664 0.1329 0.1329 0.4707 0.4707 0.7015 0.7015 0.8291 0.8291 1.2558 1.2558 1.3863 1.3863 1.4247 1.4247 2.4400 2.4400 2.4929 2.4929 2.6357 2.6357 2.8082 2.8082 3.1881 3.1881 3.2505 3.2505 3.3618 3.3618 3.9550 3.9550 3.9704 3.9704 4.0950 4.0950 4.2556 4.2556 4.3049 4.3049 4.3598 4.3598 4.4727 4.4727 4.4772 4.4772 4.6554 4.6554 4.6562 4.6562 4.8389 4.8389 4.8814 4.8814 4.9712 4.9712 5.0202 5.0202 5.0482 5.0482 5.1604 5.1604 5.4240 5.4240 5.4298 5.4298 6.6013 6.6013 9.2437 9.2437 9.8820 9.8820 9.8976 9.8976 11.9479 11.9479 12.0608 12.0608 12.5974 12.5974 13.0295 13.0295 13.0622 13.0622 13.1041 13.1041 13.4805 13.4806 13.5008 13.5011 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 22396 PWs) bands (ev): -14.0099 -14.0099 -13.4801 -13.4801 -12.8773 -12.8773 -12.7847 -12.7847 -11.9081 -11.9081 -11.6735 -11.6735 -11.6349 -11.6349 -11.5512 -11.5512 -11.4678 -11.4678 -11.3721 -11.3721 -11.2335 -11.2335 -10.9708 -10.9708 -10.9371 -10.9371 -10.7539 -10.7539 -5.4122 -5.4122 -5.3350 -5.3350 -3.9787 -3.9787 -2.3645 -2.3645 -1.1010 -1.1010 -0.4963 -0.4963 -0.4221 -0.4221 -0.3215 -0.3215 -0.1918 -0.1918 0.2965 0.2965 0.6293 0.6293 0.7382 0.7382 0.8177 0.8177 0.9632 0.9632 1.1002 1.1002 1.2777 1.2777 1.3925 1.3925 1.5317 1.5317 1.7924 1.7924 2.4885 2.4885 2.8101 2.8101 3.1042 3.1042 3.3846 3.3846 3.4946 3.4946 3.6819 3.6819 3.7843 3.7843 4.0415 4.0415 4.2549 4.2549 4.2920 4.2920 4.2960 4.2960 4.4353 4.4353 4.4714 4.4714 4.6067 4.6067 4.6382 4.6382 4.7456 4.7456 4.8821 4.8821 5.0817 5.0817 5.0916 5.0916 5.1346 5.1346 5.2310 5.2310 5.5204 5.5204 5.5983 5.5983 7.6520 7.6520 8.7615 8.7615 9.1780 9.1780 9.5257 9.5257 12.1120 12.1120 12.6391 12.6391 12.8199 12.8199 12.9754 12.9754 13.4057 13.4057 13.6145 13.6145 13.7307 13.7307 13.8681 13.8681 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 22394 PWs) bands (ev): -14.1120 -14.1120 -13.3345 -13.3345 -12.8719 -12.8719 -12.6998 -12.6998 -11.8928 -11.8928 -11.6902 -11.6902 -11.6124 -11.6124 -11.5506 -11.5506 -11.5336 -11.5336 -11.4774 -11.4774 -11.3647 -11.3647 -10.9670 -10.9670 -10.8574 -10.8574 -10.7403 -10.7403 -5.3218 -5.3218 -5.1148 -5.1148 -4.2924 -4.2924 -2.0619 -2.0619 -1.1532 -1.1532 -0.6272 -0.6272 -0.4332 -0.4332 -0.4074 -0.4074 -0.0450 -0.0450 0.0669 0.0669 0.3329 0.3329 0.6059 0.6059 0.7174 0.7174 0.8673 0.8673 1.1534 1.1534 1.3120 1.3120 1.5741 1.5741 1.6488 1.6488 2.1443 2.1443 2.6797 2.6797 2.9081 2.9081 3.0864 3.0864 3.3432 3.3432 3.3793 3.3793 3.5646 3.5646 3.9639 3.9639 4.0209 4.0209 4.2546 4.2546 4.3408 4.3408 4.4016 4.4016 4.4407 4.4407 4.4566 4.4566 4.6022 4.6022 4.6103 4.6103 4.6301 4.6301 4.9663 4.9663 5.0497 5.0497 5.0831 5.0831 5.0988 5.0988 5.2223 5.2223 5.3820 5.3820 5.6086 5.6086 7.3371 7.3371 9.1761 9.1761 9.3869 9.3869 9.5065 9.5065 11.8858 11.8858 12.6303 12.6303 12.7699 12.7699 12.9231 12.9231 13.1362 13.1362 13.5305 13.5305 13.5730 13.5731 13.7556 13.7557 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 22454 PWs) bands (ev): -14.0937 -14.0937 -13.4444 -13.4444 -12.6940 -12.6940 -12.6766 -12.6766 -11.9107 -11.9107 -11.9060 -11.9060 -11.8450 -11.8450 -11.5060 -11.5060 -11.4291 -11.4291 -11.2341 -11.2341 -11.2330 -11.2330 -10.9957 -10.9957 -10.8819 -10.8819 -10.8642 -10.8642 -5.0930 -5.0930 -5.0581 -5.0581 -4.6854 -4.6854 -1.5119 -1.5119 -1.3605 -1.3605 -0.9226 -0.9226 -0.6879 -0.6879 -0.4275 -0.4275 -0.3813 -0.3813 0.5767 0.5767 0.6484 0.6484 0.7718 0.7718 0.9011 0.9011 0.9661 0.9661 1.1286 1.1286 1.1676 1.1676 1.3951 1.3951 1.6937 1.6937 1.7080 1.7080 2.8104 2.8104 3.1314 3.1314 3.3388 3.3388 3.3425 3.3425 3.3840 3.3840 3.3896 3.3896 3.4182 3.4182 4.0272 4.0272 4.3047 4.3047 4.3285 4.3285 4.3765 4.3765 4.3941 4.3941 4.5880 4.5880 4.6250 4.6250 4.6481 4.6481 4.8128 4.8128 4.8995 4.8995 4.9067 4.9067 4.9988 4.9988 5.0216 5.0216 5.4503 5.4503 5.4628 5.4628 5.4690 5.4690 7.6390 7.6390 8.6199 8.6199 9.7272 9.7272 9.7790 9.7790 11.5386 11.5386 12.2120 12.2120 12.9285 12.9285 13.1262 13.1262 13.3100 13.3100 13.4646 13.4646 13.7057 13.7057 13.8414 13.8414 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 22396 PWs) bands (ev): -14.0099 -14.0099 -13.4801 -13.4801 -12.8773 -12.8773 -12.7847 -12.7847 -11.9081 -11.9081 -11.6735 -11.6735 -11.6349 -11.6349 -11.5512 -11.5512 -11.4678 -11.4678 -11.3721 -11.3721 -11.2335 -11.2335 -10.9708 -10.9708 -10.9371 -10.9371 -10.7539 -10.7539 -5.4122 -5.4122 -5.3350 -5.3350 -3.9787 -3.9787 -2.3645 -2.3645 -1.1010 -1.1010 -0.4963 -0.4963 -0.4221 -0.4221 -0.3215 -0.3215 -0.1918 -0.1918 0.2965 0.2965 0.6293 0.6293 0.7382 0.7382 0.8177 0.8177 0.9632 0.9632 1.1002 1.1002 1.2777 1.2777 1.3925 1.3925 1.5317 1.5317 1.7924 1.7924 2.4885 2.4885 2.8101 2.8101 3.1042 3.1042 3.3846 3.3846 3.4946 3.4946 3.6819 3.6819 3.7843 3.7843 4.0415 4.0415 4.2549 4.2549 4.2920 4.2920 4.2960 4.2960 4.4353 4.4353 4.4714 4.4714 4.6067 4.6067 4.6382 4.6382 4.7455 4.7455 4.8821 4.8821 5.0817 5.0817 5.0916 5.0916 5.1346 5.1346 5.2310 5.2310 5.5204 5.5204 5.5983 5.5983 7.6520 7.6520 8.7615 8.7615 9.1780 9.1780 9.5257 9.5257 12.1120 12.1120 12.6391 12.6391 12.8199 12.8199 12.9754 12.9754 13.4057 13.4057 13.6146 13.6146 13.7308 13.7308 13.8682 13.8682 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 22452 PWs) bands (ev): -13.7611 -13.7611 -13.7611 -13.7611 -12.8610 -12.8610 -12.8610 -12.8610 -11.9236 -11.9236 -11.9236 -11.9236 -11.4628 -11.4628 -11.4628 -11.4628 -11.2773 -11.2773 -11.2773 -11.2773 -11.1909 -11.1909 -11.1909 -11.1909 -10.8197 -10.8197 -10.8197 -10.8197 -5.5602 -5.5602 -5.5602 -5.5602 -3.0704 -3.0704 -3.0704 -3.0704 -1.0230 -1.0230 -1.0230 -1.0230 -0.3895 -0.3895 -0.3895 -0.3895 0.7132 0.7132 0.7132 0.7132 0.8301 0.8301 0.8301 0.8301 0.9074 0.9074 0.9074 0.9074 1.0420 1.0420 1.0420 1.0420 1.4195 1.4195 1.4195 1.4195 1.6051 1.6051 1.6051 1.6051 2.8947 2.8947 2.8947 2.8947 3.6875 3.6875 3.6875 3.6875 3.8652 3.8652 3.8652 3.8652 4.1648 4.1648 4.1648 4.1648 4.1860 4.1860 4.1860 4.1860 4.2008 4.2008 4.2008 4.2008 4.7602 4.7602 4.7602 4.7602 4.8635 4.8635 4.8635 4.8635 5.1604 5.1604 5.1604 5.1604 5.1696 5.1696 5.1696 5.1696 5.5979 5.5979 5.5979 5.5979 7.9779 7.9779 7.9779 7.9779 9.3728 9.3728 9.3728 9.3728 12.3919 12.3919 12.3919 12.3919 13.1815 13.1815 13.1815 13.1815 13.6761 13.6761 13.6761 13.6761 13.7972 13.7972 13.7972 13.7972 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.7217 0.1021 ( 22396 PWs) bands (ev): -14.0099 -14.0099 -13.4801 -13.4801 -12.8773 -12.8773 -12.7847 -12.7847 -11.9081 -11.9081 -11.6735 -11.6735 -11.6349 -11.6349 -11.5512 -11.5512 -11.4678 -11.4678 -11.3721 -11.3721 -11.2335 -11.2335 -10.9708 -10.9708 -10.9371 -10.9371 -10.7539 -10.7539 -5.4122 -5.4122 -5.3350 -5.3350 -3.9787 -3.9787 -2.3645 -2.3645 -1.1010 -1.1010 -0.4963 -0.4963 -0.4221 -0.4221 -0.3215 -0.3215 -0.1918 -0.1918 0.2965 0.2965 0.6293 0.6293 0.7382 0.7382 0.8177 0.8177 0.9632 0.9632 1.1002 1.1002 1.2777 1.2777 1.3925 1.3925 1.5317 1.5317 1.7924 1.7924 2.4885 2.4885 2.8101 2.8101 3.1042 3.1042 3.3846 3.3846 3.4946 3.4946 3.6819 3.6819 3.7843 3.7843 4.0415 4.0415 4.2549 4.2549 4.2920 4.2920 4.2960 4.2960 4.4353 4.4353 4.4714 4.4714 4.6067 4.6067 4.6382 4.6382 4.7455 4.7455 4.8821 4.8821 5.0817 5.0817 5.0916 5.0916 5.1346 5.1346 5.2310 5.2310 5.5204 5.5204 5.5983 5.5983 7.6520 7.6520 8.7615 8.7615 9.1780 9.1780 9.5257 9.5257 12.1120 12.1120 12.6391 12.6391 12.8199 12.8199 12.9754 12.9754 13.4057 13.4057 13.6145 13.6146 13.7307 13.7307 13.8682 13.8682 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 22394 PWs) bands (ev): -14.1120 -14.1120 -13.3345 -13.3345 -12.8719 -12.8719 -12.6998 -12.6998 -11.8928 -11.8928 -11.6902 -11.6902 -11.6124 -11.6124 -11.5506 -11.5506 -11.5336 -11.5336 -11.4774 -11.4774 -11.3647 -11.3647 -10.9670 -10.9670 -10.8574 -10.8574 -10.7403 -10.7403 -5.3218 -5.3218 -5.1148 -5.1148 -4.2924 -4.2924 -2.0619 -2.0619 -1.1532 -1.1532 -0.6272 -0.6272 -0.4332 -0.4332 -0.4074 -0.4074 -0.0450 -0.0450 0.0669 0.0669 0.3329 0.3329 0.6059 0.6059 0.7174 0.7174 0.8673 0.8673 1.1534 1.1534 1.3120 1.3120 1.5741 1.5741 1.6488 1.6488 2.1443 2.1443 2.6797 2.6797 2.9080 2.9080 3.0864 3.0864 3.3432 3.3432 3.3793 3.3793 3.5646 3.5646 3.9639 3.9639 4.0209 4.0209 4.2546 4.2546 4.3408 4.3408 4.4016 4.4016 4.4407 4.4407 4.4566 4.4566 4.6022 4.6022 4.6103 4.6103 4.6301 4.6301 4.9663 4.9663 5.0497 5.0497 5.0831 5.0831 5.0988 5.0988 5.2223 5.2223 5.3820 5.3820 5.6086 5.6086 7.3371 7.3371 9.1761 9.1761 9.3869 9.3869 9.5065 9.5065 11.8858 11.8858 12.6303 12.6303 12.7699 12.7699 12.9231 12.9231 13.1362 13.1362 13.5305 13.5305 13.5731 13.5731 13.7552 13.7552 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 22396 PWs) bands (ev): -13.7568 -13.7568 -13.7492 -13.7492 -12.9150 -12.9150 -12.8994 -12.8994 -11.6815 -11.6815 -11.6720 -11.6720 -11.6116 -11.6116 -11.6003 -11.6003 -11.4423 -11.4423 -11.4215 -11.4215 -11.1271 -11.1271 -11.1033 -11.1033 -10.8210 -10.8210 -10.8047 -10.8047 -5.5055 -5.5055 -5.4843 -5.4843 -3.3373 -3.3373 -3.2271 -3.2271 -0.4599 -0.4599 -0.4064 -0.4064 -0.3331 -0.3331 -0.2987 -0.2987 -0.0398 -0.0398 0.0173 0.0173 0.6495 0.6495 0.7680 0.7680 0.7983 0.7983 1.0226 1.0226 1.1826 1.1826 1.2433 1.2433 1.3121 1.3121 1.4325 1.4325 1.8855 1.8855 1.9134 1.9134 2.9422 2.9422 2.9464 2.9464 3.5492 3.5492 3.5690 3.5690 3.6842 3.6842 3.7391 3.7391 4.1439 4.1439 4.1604 4.1604 4.1933 4.1933 4.2062 4.2062 4.4714 4.4714 4.4859 4.4859 4.5533 4.5533 4.5837 4.5837 4.8814 4.8814 4.8836 4.8836 5.0102 5.0102 5.0257 5.0257 5.2511 5.2511 5.2549 5.2549 5.6121 5.6121 5.6125 5.6125 8.3291 8.3291 8.3798 8.3798 9.0159 9.0159 9.0902 9.0902 12.4708 12.4708 12.6133 12.6133 12.7862 12.7862 13.1200 13.1200 13.6504 13.6504 13.6870 13.6870 13.9547 13.9547 13.9844 13.9844 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4783 0.4783 0.0217 0.0217 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.3280 ev ! total energy = -581.62090205 Ry Harris-Foulkes estimate = -581.62090205 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -182.22717975 Ry hartree contribution = 161.73556928 Ry xc contribution = -169.89312309 Ry ewald contribution = -391.23601909 Ry smearing contrib. (-TS) = -0.00014941 Ry convergence has been achieved in 18 iterations Writing output data file CsxTeO3x2.save init_run : 5.24s CPU 5.41s WALL ( 1 calls) electrons : 298.36s CPU 300.47s WALL ( 1 calls) Called by init_run: wfcinit : 4.61s CPU 4.68s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 258.87s CPU 260.62s WALL ( 18 calls) sum_band : 34.36s CPU 34.68s WALL ( 18 calls) v_of_rho : 0.21s CPU 0.22s WALL ( 19 calls) v_h : 0.02s CPU 0.02s WALL ( 19 calls) v_xc : 0.19s CPU 0.20s WALL ( 19 calls) newd : 4.73s CPU 4.76s WALL ( 19 calls) mix_rho : 0.20s CPU 0.20s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.62s CPU 0.68s WALL ( 481 calls) cegterg : 249.12s CPU 250.77s WALL ( 234 calls) Called by sum_band: sum_band:bec : 1.66s CPU 1.69s WALL ( 234 calls) addusdens : 0.74s CPU 0.74s WALL ( 18 calls) Called by *egterg: h_psi : 172.74s CPU 174.32s WALL ( 1145 calls) s_psi : 9.78s CPU 9.71s WALL ( 1145 calls) g_psi : 0.22s CPU 0.22s WALL ( 898 calls) cdiaghg : 44.13s CPU 44.24s WALL ( 1132 calls) cegterg:over : 9.98s CPU 9.93s WALL ( 898 calls) cegterg:upda : 8.18s CPU 8.16s WALL ( 898 calls) cegterg:last : 2.64s CPU 2.67s WALL ( 234 calls) cdiaghg:chol : 1.92s CPU 1.97s WALL ( 1132 calls) cdiaghg:inve : 1.52s CPU 1.54s WALL ( 1132 calls) cdiaghg:para : 3.22s CPU 3.16s WALL ( 2264 calls) Called by h_psi: h_psi:vloc : 147.28s CPU 148.87s WALL ( 1145 calls) h_psi:vnl : 25.18s CPU 25.12s WALL ( 1145 calls) add_vuspsi : 13.42s CPU 13.40s WALL ( 1145 calls) General routines calbec : 15.92s CPU 15.84s WALL ( 1379 calls) fft : 0.48s CPU 0.51s WALL ( 573 calls) ffts : 0.14s CPU 0.13s WALL ( 148 calls) fftw : 166.24s CPU 168.14s WALL ( 411476 calls) interpolate : 0.26s CPU 0.27s WALL ( 148 calls) Parallel routines fft_scatter : 81.83s CPU 82.73s WALL ( 412197 calls) PWSCF : 5m12.00s CPU 5m16.38s WALL This run was terminated on: 15:17:42 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=